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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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_open-127e67b3/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_open-127e67b3/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: 38, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 37, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 36, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 31, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 30, chain1: 0, <---> nucl2: 50, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 50
nucl1: 29, chain1: 0, <---> nucl2: 51, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 51
nucl1: 28, chain1: 0, <---> nucl2: 52, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 52
nucl1: 27, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 26, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 25, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 81, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 80, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 79, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 78, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 77, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 76, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 75, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 74, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 73, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 11, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 10, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 9, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 4, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 3, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 2, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 122
nucl1: 1, chain1: 0, <---> nucl2: 123, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 123
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: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (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: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (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: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (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: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (S_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: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (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: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 940.161509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 940.161509 (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: 1451.148 (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: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -780.409368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.409368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.803701 (E_RNA)
where:
Base-Base interactions energy: -454.842
where: short stacking energy: -231.209
Base-Backbone interact. energy: -3.029
local terms energy: -327.932598
where:
bonds (distance) C4'-P energy: -77.609
bonds (distance) P-C4' energy: -77.225
flat angles C4'-P-C4' energy: -76.218
flat angles P-C4'-P energy: -42.938
tors. eta vs tors. theta energy: -53.942
Dist. restrs. and SS energy: 5.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -724.361622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.361622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.297936 (E_RNA)
where:
Base-Base interactions energy: -430.032
where: short stacking energy: -228.558
Base-Backbone interact. energy: 0.451
local terms energy: -308.716612
where:
bonds (distance) C4'-P energy: -70.703
bonds (distance) P-C4' energy: -84.966
flat angles C4'-P-C4' energy: -71.511
flat angles P-C4'-P energy: -35.936
tors. eta vs tors. theta energy: -45.600
Dist. restrs. and SS energy: 13.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -763.870031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.870031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.298603 (E_RNA)
where:
Base-Base interactions energy: -447.988
where: short stacking energy: -199.574
Base-Backbone interact. energy: -0.925
local terms energy: -321.386344
where:
bonds (distance) C4'-P energy: -78.304
bonds (distance) P-C4' energy: -80.987
flat angles C4'-P-C4' energy: -74.308
flat angles P-C4'-P energy: -36.764
tors. eta vs tors. theta energy: -51.023
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -750.514509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.514509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.817888 (E_RNA)
where:
Base-Base interactions energy: -458.250
where: short stacking energy: -204.696
Base-Backbone interact. energy: -0.255
local terms energy: -301.313103
where:
bonds (distance) C4'-P energy: -71.262
bonds (distance) P-C4' energy: -73.996
flat angles C4'-P-C4' energy: -70.556
flat angles P-C4'-P energy: -42.285
tors. eta vs tors. theta energy: -43.214
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: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -698.166115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.166115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.607597 (E_RNA)
where:
Base-Base interactions energy: -411.098
where: short stacking energy: -177.905
Base-Backbone interact. energy: -1.417
local terms energy: -302.092247
where:
bonds (distance) C4'-P energy: -66.161
bonds (distance) P-C4' energy: -81.145
flat angles C4'-P-C4' energy: -73.746
flat angles P-C4'-P energy: -47.563
tors. eta vs tors. theta energy: -33.477
Dist. restrs. and SS energy: 16.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -555.177562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.177562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.508938 (E_RNA)
where:
Base-Base interactions energy: -304.102
where: short stacking energy: -154.660
Base-Backbone interact. energy: 0.599
local terms energy: -286.005528
where:
bonds (distance) C4'-P energy: -69.373
bonds (distance) P-C4' energy: -74.262
flat angles C4'-P-C4' energy: -80.239
flat angles P-C4'-P energy: -35.166
tors. eta vs tors. theta energy: -26.966
Dist. restrs. and SS energy: 34.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -577.379051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.379051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.681541 (E_RNA)
where:
Base-Base interactions energy: -331.841
where: short stacking energy: -162.620
Base-Backbone interact. energy: -1.230
local terms energy: -263.609989
where:
bonds (distance) C4'-P energy: -56.753
bonds (distance) P-C4' energy: -70.912
flat angles C4'-P-C4' energy: -73.313
flat angles P-C4'-P energy: -39.977
tors. eta vs tors. theta energy: -22.656
Dist. restrs. and SS energy: 19.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -594.476627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.476627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.423243 (E_RNA)
where:
Base-Base interactions energy: -355.912
where: short stacking energy: -153.162
Base-Backbone interact. energy: -0.986
local terms energy: -264.525248
where:
bonds (distance) C4'-P energy: -62.908
bonds (distance) P-C4' energy: -68.912
flat angles C4'-P-C4' energy: -47.038
flat angles P-C4'-P energy: -42.177
tors. eta vs tors. theta energy: -43.489
Dist. restrs. and SS energy: 26.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -504.364613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.364613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.037237 (E_RNA)
where:
Base-Base interactions energy: -290.363
where: short stacking energy: -130.587
Base-Backbone interact. energy: 0.062
local terms energy: -237.736315
where:
bonds (distance) C4'-P energy: -66.338
bonds (distance) P-C4' energy: -65.130
flat angles C4'-P-C4' energy: -46.629
flat angles P-C4'-P energy: -37.904
tors. eta vs tors. theta energy: -21.735
Dist. restrs. and SS energy: 23.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -572.085077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.085077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.356324 (E_RNA)
where:
Base-Base interactions energy: -349.041
where: short stacking energy: -157.103
Base-Backbone interact. energy: 1.018
local terms energy: -240.332583
where:
bonds (distance) C4'-P energy: -63.405
bonds (distance) P-C4' energy: -50.974
flat angles C4'-P-C4' energy: -62.605
flat angles P-C4'-P energy: -33.232
tors. eta vs tors. theta energy: -30.117
Dist. restrs. and SS energy: 16.271 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -898.015845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.015845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.467653 (E_RNA)
where:
Base-Base interactions energy: -553.303
where: short stacking energy: -250.692
Base-Backbone interact. energy: 0.711
local terms energy: -352.875994
where:
bonds (distance) C4'-P energy: -80.212
bonds (distance) P-C4' energy: -73.151
flat angles C4'-P-C4' energy: -81.478
flat angles P-C4'-P energy: -51.697
tors. eta vs tors. theta energy: -66.338
Dist. restrs. and SS energy: 7.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -801.282349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.282349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.285111 (E_RNA)
where:
Base-Base interactions energy: -492.965
where: short stacking energy: -212.102
Base-Backbone interact. energy: -1.960
local terms energy: -321.359505
where:
bonds (distance) C4'-P energy: -74.412
bonds (distance) P-C4' energy: -82.970
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -46.810
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 15.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -816.202778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.202778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.850479 (E_RNA)
where:
Base-Base interactions energy: -503.035
where: short stacking energy: -234.004
Base-Backbone interact. energy: -0.280
local terms energy: -320.535678
where:
bonds (distance) C4'-P energy: -75.682
bonds (distance) P-C4' energy: -69.430
flat angles C4'-P-C4' energy: -75.615
flat angles P-C4'-P energy: -38.627
tors. eta vs tors. theta energy: -61.182
Dist. restrs. and SS energy: 7.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -816.821586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.821586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.564918 (E_RNA)
where:
Base-Base interactions energy: -492.479
where: short stacking energy: -219.407
Base-Backbone interact. energy: 0.194
local terms energy: -336.279760
where:
bonds (distance) C4'-P energy: -70.043
bonds (distance) P-C4' energy: -70.286
flat angles C4'-P-C4' energy: -76.165
flat angles P-C4'-P energy: -53.940
tors. eta vs tors. theta energy: -65.846
Dist. restrs. and SS energy: 11.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -755.504749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.504749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.397452 (E_RNA)
where:
Base-Base interactions energy: -469.551
where: short stacking energy: -194.359
Base-Backbone interact. energy: -1.044
local terms energy: -289.802432
where:
bonds (distance) C4'-P energy: -70.165
bonds (distance) P-C4' energy: -47.691
flat angles C4'-P-C4' energy: -73.811
flat angles P-C4'-P energy: -50.194
tors. eta vs tors. theta energy: -47.942
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: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -654.107147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.107147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.317599 (E_RNA)
where:
Base-Base interactions energy: -398.399
where: short stacking energy: -203.743
Base-Backbone interact. energy: -0.516
local terms energy: -271.401991
where:
bonds (distance) C4'-P energy: -58.390
bonds (distance) P-C4' energy: -66.177
flat angles C4'-P-C4' energy: -78.530
flat angles P-C4'-P energy: -31.671
tors. eta vs tors. theta energy: -36.635
Dist. restrs. and SS energy: 16.210 (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: 3
Temperature: 1.200000
Total energy: -627.454640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.454640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.976342 (E_RNA)
where:
Base-Base interactions energy: -358.678
where: short stacking energy: -150.141
Base-Backbone interact. energy: -2.466
local terms energy: -285.832552
where:
bonds (distance) C4'-P energy: -65.267
bonds (distance) P-C4' energy: -76.677
flat angles C4'-P-C4' energy: -59.842
flat angles P-C4'-P energy: -52.957
tors. eta vs tors. theta energy: -31.088
Dist. restrs. and SS energy: 19.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -614.296338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.296338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.209125 (E_RNA)
where:
Base-Base interactions energy: -359.503
where: short stacking energy: -147.192
Base-Backbone interact. energy: 1.213
local terms energy: -288.919813
where:
bonds (distance) C4'-P energy: -68.893
bonds (distance) P-C4' energy: -78.379
flat angles C4'-P-C4' energy: -72.726
flat angles P-C4'-P energy: -45.103
tors. eta vs tors. theta energy: -23.819
Dist. restrs. and SS energy: 32.913 (S_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: -484.008444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.008444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.528197 (E_RNA)
where:
Base-Base interactions energy: -269.753
where: short stacking energy: -126.647
Base-Backbone interact. energy: -0.548
local terms energy: -240.227183
where:
bonds (distance) C4'-P energy: -66.053
bonds (distance) P-C4' energy: -65.470
flat angles C4'-P-C4' energy: -71.287
flat angles P-C4'-P energy: -35.629
tors. eta vs tors. theta energy: -1.789
Dist. restrs. and SS energy: 26.520 (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: 3
Temperature: 1.350000
Total energy: -709.100002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.100002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.992625 (E_RNA)
where:
Base-Base interactions energy: -438.834
where: short stacking energy: -183.431
Base-Backbone interact. energy: -1.396
local terms energy: -272.763088
where:
bonds (distance) C4'-P energy: -51.727
bonds (distance) P-C4' energy: -69.008
flat angles C4'-P-C4' energy: -58.322
flat angles P-C4'-P energy: -40.181
tors. eta vs tors. theta energy: -53.525
Dist. restrs. and SS energy: 3.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -950.524949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.524949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.835061 (E_RNA)
where:
Base-Base interactions energy: -588.983
where: short stacking energy: -269.021
Base-Backbone interact. energy: -1.132
local terms energy: -364.720766
where:
bonds (distance) C4'-P energy: -67.006
bonds (distance) P-C4' energy: -86.417
flat angles C4'-P-C4' energy: -84.882
flat angles P-C4'-P energy: -52.895
tors. eta vs tors. theta energy: -73.520
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -891.190313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.190313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.473216 (E_RNA)
where:
Base-Base interactions energy: -568.415
where: short stacking energy: -238.328
Base-Backbone interact. energy: -2.128
local terms energy: -332.929791
where:
bonds (distance) C4'-P energy: -66.856
bonds (distance) P-C4' energy: -90.252
flat angles C4'-P-C4' energy: -73.451
flat angles P-C4'-P energy: -44.644
tors. eta vs tors. theta energy: -57.726
Dist. restrs. and SS energy: 12.283 (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: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -846.674592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.674592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.628878 (E_RNA)
where:
Base-Base interactions energy: -516.283
where: short stacking energy: -236.476
Base-Backbone interact. energy: -0.533
local terms energy: -335.812760
where:
bonds (distance) C4'-P energy: -72.296
bonds (distance) P-C4' energy: -76.391
flat angles C4'-P-C4' energy: -79.578
flat angles P-C4'-P energy: -41.543
tors. eta vs tors. theta energy: -66.005
Dist. restrs. and SS energy: 5.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -854.395969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.395969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.454822 (E_RNA)
where:
Base-Base interactions energy: -524.237
where: short stacking energy: -216.415
Base-Backbone interact. energy: 0.014
local terms energy: -336.232035
where:
bonds (distance) C4'-P energy: -82.732
bonds (distance) P-C4' energy: -80.507
flat angles C4'-P-C4' energy: -77.843
flat angles P-C4'-P energy: -44.272
tors. eta vs tors. theta energy: -50.878
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: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -702.390155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.390155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.270381 (E_RNA)
where:
Base-Base interactions energy: -424.383
where: short stacking energy: -172.532
Base-Backbone interact. energy: 3.073
local terms energy: -303.960897
where:
bonds (distance) C4'-P energy: -59.725
bonds (distance) P-C4' energy: -87.199
flat angles C4'-P-C4' energy: -61.483
flat angles P-C4'-P energy: -48.971
tors. eta vs tors. theta energy: -46.582
Dist. restrs. and SS energy: 22.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -764.901326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.901326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.869811 (E_RNA)
where:
Base-Base interactions energy: -455.933
where: short stacking energy: -199.387
Base-Backbone interact. energy: -1.630
local terms energy: -320.306704
where:
bonds (distance) C4'-P energy: -74.839
bonds (distance) P-C4' energy: -71.924
flat angles C4'-P-C4' energy: -70.489
flat angles P-C4'-P energy: -50.218
tors. eta vs tors. theta energy: -52.837
Dist. restrs. and SS energy: 12.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -713.562061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.562061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.948496 (E_RNA)
where:
Base-Base interactions energy: -446.500
where: short stacking energy: -189.425
Base-Backbone interact. energy: 0.393
local terms energy: -292.841367
where:
bonds (distance) C4'-P energy: -63.282
bonds (distance) P-C4' energy: -66.451
flat angles C4'-P-C4' energy: -70.517
flat angles P-C4'-P energy: -51.526
tors. eta vs tors. theta energy: -41.065
Dist. restrs. and SS energy: 25.386 (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: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -621.184639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.078607 (E_RNA)
where:
Base-Base interactions energy: -390.822
where: short stacking energy: -180.062
Base-Backbone interact. energy: -1.381
local terms energy: -258.875683
where:
bonds (distance) C4'-P energy: -70.415
bonds (distance) P-C4' energy: -50.831
flat angles C4'-P-C4' energy: -57.929
flat angles P-C4'-P energy: -36.160
tors. eta vs tors. theta energy: -43.540
Dist. restrs. and SS energy: 29.894 (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: 4
Temperature: 1.300000
Total energy: -804.723837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.723837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.042768 (E_RNA)
where:
Base-Base interactions energy: -516.460
where: short stacking energy: -218.132
Base-Backbone interact. energy: -0.009
local terms energy: -297.573246
where:
bonds (distance) C4'-P energy: -70.153
bonds (distance) P-C4' energy: -61.311
flat angles C4'-P-C4' energy: -58.441
flat angles P-C4'-P energy: -42.005
tors. eta vs tors. theta energy: -65.663
Dist. restrs. and SS energy: 9.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -492.037139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.037139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.142511 (E_RNA)
where:
Base-Base interactions energy: -316.443
where: short stacking energy: -135.047
Base-Backbone interact. energy: 5.717
local terms energy: -200.416214
where:
bonds (distance) C4'-P energy: -64.394
bonds (distance) P-C4' energy: -60.044
flat angles C4'-P-C4' energy: -36.634
flat angles P-C4'-P energy: -36.809
tors. eta vs tors. theta energy: -2.536
Dist. restrs. and SS energy: 19.105 (S_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: -949.734609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.734609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.439314 (E_RNA)
where:
Base-Base interactions energy: -578.005
where: short stacking energy: -263.823
Base-Backbone interact. energy: -1.566
local terms energy: -373.868378
where:
bonds (distance) C4'-P energy: -78.289
bonds (distance) P-C4' energy: -81.307
flat angles C4'-P-C4' energy: -81.342
flat angles P-C4'-P energy: -54.884
tors. eta vs tors. theta energy: -78.048
Dist. restrs. and SS energy: 3.705 (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: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -916.433910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.433910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.826274 (E_RNA)
where:
Base-Base interactions energy: -576.909
where: short stacking energy: -247.474
Base-Backbone interact. energy: -0.585
local terms energy: -348.332464
where:
bonds (distance) C4'-P energy: -78.894
bonds (distance) P-C4' energy: -83.459
flat angles C4'-P-C4' energy: -79.292
flat angles P-C4'-P energy: -46.699
tors. eta vs tors. theta energy: -59.989
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: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -870.386937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.386937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.839242 (E_RNA)
where:
Base-Base interactions energy: -548.160
where: short stacking energy: -259.610
Base-Backbone interact. energy: -1.131
local terms energy: -327.547475
where:
bonds (distance) C4'-P energy: -69.535
bonds (distance) P-C4' energy: -66.063
flat angles C4'-P-C4' energy: -82.017
flat angles P-C4'-P energy: -38.585
tors. eta vs tors. theta energy: -71.346
Dist. restrs. and SS energy: 6.452 (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: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -887.023993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.023993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.915332 (E_RNA)
where:
Base-Base interactions energy: -550.272
where: short stacking energy: -211.731
Base-Backbone interact. energy: -0.330
local terms energy: -341.313826
where:
bonds (distance) C4'-P energy: -73.555
bonds (distance) P-C4' energy: -69.272
flat angles C4'-P-C4' energy: -85.588
flat angles P-C4'-P energy: -50.943
tors. eta vs tors. theta energy: -61.955
Dist. restrs. and SS energy: 4.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -724.011576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.011576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.647096 (E_RNA)
where:
Base-Base interactions energy: -415.413
where: short stacking energy: -194.036
Base-Backbone interact. energy: -0.785
local terms energy: -316.449438
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -78.600
flat angles C4'-P-C4' energy: -76.036
flat angles P-C4'-P energy: -52.479
tors. eta vs tors. theta energy: -41.571
Dist. restrs. and SS energy: 8.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -788.695668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.695668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.770666 (E_RNA)
where:
Base-Base interactions energy: -487.598
where: short stacking energy: -211.642
Base-Backbone interact. energy: -1.177
local terms energy: -310.995418
where:
bonds (distance) C4'-P energy: -80.700
bonds (distance) P-C4' energy: -76.364
flat angles C4'-P-C4' energy: -66.565
flat angles P-C4'-P energy: -30.340
tors. eta vs tors. theta energy: -57.026
Dist. restrs. and SS energy: 11.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -773.642734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.642734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.834627 (E_RNA)
where:
Base-Base interactions energy: -511.434
where: short stacking energy: -199.054
Base-Backbone interact. energy: 0.162
local terms energy: -276.562730
where:
bonds (distance) C4'-P energy: -66.139
bonds (distance) P-C4' energy: -56.407
flat angles C4'-P-C4' energy: -52.335
flat angles P-C4'-P energy: -46.408
tors. eta vs tors. theta energy: -55.275
Dist. restrs. and SS energy: 14.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -835.820834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.820834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.480335 (E_RNA)
where:
Base-Base interactions energy: -540.649
where: short stacking energy: -228.451
Base-Backbone interact. energy: 3.705
local terms energy: -305.536132
where:
bonds (distance) C4'-P energy: -60.209
bonds (distance) P-C4' energy: -81.514
flat angles C4'-P-C4' energy: -67.097
flat angles P-C4'-P energy: -37.374
tors. eta vs tors. theta energy: -59.342
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -685.958050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.958050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.008213 (E_RNA)
where:
Base-Base interactions energy: -435.317
where: short stacking energy: -185.708
Base-Backbone interact. energy: 1.115
local terms energy: -270.806928
where:
bonds (distance) C4'-P energy: -62.690
bonds (distance) P-C4' energy: -72.848
flat angles C4'-P-C4' energy: -48.681
flat angles P-C4'-P energy: -37.620
tors. eta vs tors. theta energy: -48.967
Dist. restrs. and SS energy: 19.050 (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: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -568.903446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.903446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.916455 (E_RNA)
where:
Base-Base interactions energy: -384.550
where: short stacking energy: -146.516
Base-Backbone interact. energy: 0.390
local terms energy: -205.756843
where:
bonds (distance) C4'-P energy: -63.439
bonds (distance) P-C4' energy: -50.501
flat angles C4'-P-C4' energy: -40.193
flat angles P-C4'-P energy: -30.551
tors. eta vs tors. theta energy: -21.074
Dist. restrs. and SS energy: 21.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -1019.565794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.565794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.916875 (E_RNA)
where:
Base-Base interactions energy: -623.901
where: short stacking energy: -290.353
Base-Backbone interact. energy: -0.471
local terms energy: -399.544765
where:
bonds (distance) C4'-P energy: -76.779
bonds (distance) P-C4' energy: -85.791
flat angles C4'-P-C4' energy: -90.596
flat angles P-C4'-P energy: -51.426
tors. eta vs tors. theta energy: -94.952
Dist. restrs. and SS energy: 4.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -936.237026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.237026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.179944 (E_RNA)
where:
Base-Base interactions energy: -606.599
where: short stacking energy: -260.850
Base-Backbone interact. energy: 0.007
local terms energy: -336.587786
where:
bonds (distance) C4'-P energy: -72.433
bonds (distance) P-C4' energy: -86.470
flat angles C4'-P-C4' energy: -76.078
flat angles P-C4'-P energy: -32.095
tors. eta vs tors. theta energy: -69.512
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: 3, replica: 4
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -962.007273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.007273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.188557 (E_RNA)
where:
Base-Base interactions energy: -591.818
where: short stacking energy: -256.508
Base-Backbone interact. energy: -0.179
local terms energy: -372.190933
where:
bonds (distance) C4'-P energy: -70.212
bonds (distance) P-C4' energy: -83.805
flat angles C4'-P-C4' energy: -87.168
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -78.756
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: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -948.339346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.339346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.009495 (E_RNA)
where:
Base-Base interactions energy: -607.003
where: short stacking energy: -263.816
Base-Backbone interact. energy: -2.507
local terms energy: -347.500017
where:
bonds (distance) C4'-P energy: -63.668
bonds (distance) P-C4' energy: -72.263
flat angles C4'-P-C4' energy: -79.074
flat angles P-C4'-P energy: -53.172
tors. eta vs tors. theta energy: -79.323
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: 5, replica: 7
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -754.496466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.496466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.869481 (E_RNA)
where:
Base-Base interactions energy: -470.935
where: short stacking energy: -208.964
Base-Backbone interact. energy: 0.622
local terms energy: -295.556069
where:
bonds (distance) C4'-P energy: -74.007
bonds (distance) P-C4' energy: -75.999
flat angles C4'-P-C4' energy: -74.892
flat angles P-C4'-P energy: -42.516
tors. eta vs tors. theta energy: -28.141
Dist. restrs. and SS energy: 11.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -758.986057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.986057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.226473 (E_RNA)
where:
Base-Base interactions energy: -450.158
where: short stacking energy: -182.850
Base-Backbone interact. energy: -0.302
local terms energy: -313.766610
where:
bonds (distance) C4'-P energy: -65.134
bonds (distance) P-C4' energy: -87.105
flat angles C4'-P-C4' energy: -80.122
flat angles P-C4'-P energy: -34.883
tors. eta vs tors. theta energy: -46.522
Dist. restrs. and SS energy: 5.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -859.595730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.595730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.997039 (E_RNA)
where:
Base-Base interactions energy: -533.866
where: short stacking energy: -231.207
Base-Backbone interact. energy: -1.170
local terms energy: -328.961244
where:
bonds (distance) C4'-P energy: -80.922
bonds (distance) P-C4' energy: -75.189
flat angles C4'-P-C4' energy: -64.464
flat angles P-C4'-P energy: -36.281
tors. eta vs tors. theta energy: -72.105
Dist. restrs. and SS energy: 4.401 (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: 8
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -752.333027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.333027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.021621 (E_RNA)
where:
Base-Base interactions energy: -477.284
where: short stacking energy: -193.274
Base-Backbone interact. energy: -1.245
local terms energy: -287.492134
where:
bonds (distance) C4'-P energy: -71.367
bonds (distance) P-C4' energy: -62.174
flat angles C4'-P-C4' energy: -70.760
flat angles P-C4'-P energy: -30.364
tors. eta vs tors. theta energy: -52.827
Dist. restrs. and SS energy: 13.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -720.966224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.966224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.477158 (E_RNA)
where:
Base-Base interactions energy: -462.450
where: short stacking energy: -186.154
Base-Backbone interact. energy: -0.081
local terms energy: -275.945686
where:
bonds (distance) C4'-P energy: -57.841
bonds (distance) P-C4' energy: -64.638
flat angles C4'-P-C4' energy: -58.128
flat angles P-C4'-P energy: -47.214
tors. eta vs tors. theta energy: -48.124
Dist. restrs. and SS energy: 17.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -659.270660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.270660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.644857 (E_RNA)
where:
Base-Base interactions energy: -408.066
where: short stacking energy: -178.156
Base-Backbone interact. energy: -0.748
local terms energy: -257.831662
where:
bonds (distance) C4'-P energy: -54.832
bonds (distance) P-C4' energy: -58.352
flat angles C4'-P-C4' energy: -63.204
flat angles P-C4'-P energy: -47.218
tors. eta vs tors. theta energy: -34.225
Dist. restrs. and SS energy: 7.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -1026.750156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.750156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.427380 (E_RNA)
where:
Base-Base interactions energy: -646.940
where: short stacking energy: -286.231
Base-Backbone interact. energy: -1.865
local terms energy: -380.622792
where:
bonds (distance) C4'-P energy: -72.366
bonds (distance) P-C4' energy: -84.049
flat angles C4'-P-C4' energy: -85.684
flat angles P-C4'-P energy: -52.212
tors. eta vs tors. theta energy: -86.311
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: 2, replica: 4
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -1044.040526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.040526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.306360 (E_RNA)
where:
Base-Base interactions energy: -689.453
where: short stacking energy: -285.824
Base-Backbone interact. energy: -0.534
local terms energy: -357.319680
where:
bonds (distance) C4'-P energy: -66.966
bonds (distance) P-C4' energy: -80.889
flat angles C4'-P-C4' energy: -78.146
flat angles P-C4'-P energy: -55.430
tors. eta vs tors. theta energy: -75.888
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: 3, replica: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -915.075081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.075081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.748632 (E_RNA)
where:
Base-Base interactions energy: -566.702
where: short stacking energy: -257.728
Base-Backbone interact. energy: -1.089
local terms energy: -353.957718
where:
bonds (distance) C4'-P energy: -82.569
bonds (distance) P-C4' energy: -73.432
flat angles C4'-P-C4' energy: -76.035
flat angles P-C4'-P energy: -55.442
tors. eta vs tors. theta energy: -66.480
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: 4, replica: 3
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -948.918089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.918089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.835591 (E_RNA)
where:
Base-Base interactions energy: -614.435
where: short stacking energy: -259.378
Base-Backbone interact. energy: -0.261
local terms energy: -344.139686
where:
bonds (distance) C4'-P energy: -68.539
bonds (distance) P-C4' energy: -79.620
flat angles C4'-P-C4' energy: -78.232
flat angles P-C4'-P energy: -49.123
tors. eta vs tors. theta energy: -68.626
Dist. restrs. and SS energy: 9.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -740.710833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.710833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.547258 (E_RNA)
where:
Base-Base interactions energy: -459.887
where: short stacking energy: -200.451
Base-Backbone interact. energy: -1.928
local terms energy: -285.731979
where:
bonds (distance) C4'-P energy: -65.905
bonds (distance) P-C4' energy: -76.869
flat angles C4'-P-C4' energy: -71.896
flat angles P-C4'-P energy: -45.838
tors. eta vs tors. theta energy: -25.224
Dist. restrs. and SS energy: 6.836 (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: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -888.568626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.568626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.444332 (E_RNA)
where:
Base-Base interactions energy: -561.131
where: short stacking energy: -244.346
Base-Backbone interact. energy: 0.740
local terms energy: -334.053342
where:
bonds (distance) C4'-P energy: -64.724
bonds (distance) P-C4' energy: -67.003
flat angles C4'-P-C4' energy: -81.403
flat angles P-C4'-P energy: -54.803
tors. eta vs tors. theta energy: -66.120
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -742.223183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.223183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.313254 (E_RNA)
where:
Base-Base interactions energy: -452.292
where: short stacking energy: -187.103
Base-Backbone interact. energy: -0.912
local terms energy: -292.109658
where:
bonds (distance) C4'-P energy: -64.933
bonds (distance) P-C4' energy: -63.177
flat angles C4'-P-C4' energy: -71.376
flat angles P-C4'-P energy: -39.441
tors. eta vs tors. theta energy: -53.183
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -714.355885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.355885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.820222 (E_RNA)
where:
Base-Base interactions energy: -448.099
where: short stacking energy: -177.829
Base-Backbone interact. energy: 6.411
local terms energy: -295.131941
where:
bonds (distance) C4'-P energy: -65.834
bonds (distance) P-C4' energy: -68.390
flat angles C4'-P-C4' energy: -61.169
flat angles P-C4'-P energy: -55.761
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 22.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -763.927725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.927725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.872758 (E_RNA)
where:
Base-Base interactions energy: -454.954
where: short stacking energy: -171.060
Base-Backbone interact. energy: -0.971
local terms energy: -319.947657
where:
bonds (distance) C4'-P energy: -74.741
bonds (distance) P-C4' energy: -79.412
flat angles C4'-P-C4' energy: -72.697
flat angles P-C4'-P energy: -42.653
tors. eta vs tors. theta energy: -50.445
Dist. restrs. and SS energy: 11.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -599.932816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.932816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.338908 (E_RNA)
where:
Base-Base interactions energy: -350.498
where: short stacking energy: -149.449
Base-Backbone interact. energy: 7.252
local terms energy: -271.092515
where:
bonds (distance) C4'-P energy: -71.428
bonds (distance) P-C4' energy: -69.897
flat angles C4'-P-C4' energy: -66.500
flat angles P-C4'-P energy: -28.228
tors. eta vs tors. theta energy: -35.040
Dist. restrs. and SS energy: 14.406 (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: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1070.562632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.562632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.548719 (E_RNA)
where:
Base-Base interactions energy: -667.502
where: short stacking energy: -287.186
Base-Backbone interact. energy: -1.983
local terms energy: -406.063760
where:
bonds (distance) C4'-P energy: -84.935
bonds (distance) P-C4' energy: -75.919
flat angles C4'-P-C4' energy: -90.218
flat angles P-C4'-P energy: -63.055
tors. eta vs tors. theta energy: -91.938
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -1023.540825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.540825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.758915 (E_RNA)
where:
Base-Base interactions energy: -642.960
where: short stacking energy: -295.773
Base-Backbone interact. energy: -0.813
local terms energy: -381.985769
where:
bonds (distance) C4'-P energy: -83.767
bonds (distance) P-C4' energy: -76.318
flat angles C4'-P-C4' energy: -81.180
flat angles P-C4'-P energy: -53.187
tors. eta vs tors. theta energy: -87.534
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: 3, replica: 2
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -918.437336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.437336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.895478 (E_RNA)
where:
Base-Base interactions energy: -589.971
where: short stacking energy: -259.177
Base-Backbone interact. energy: -3.817
local terms energy: -334.106810
where:
bonds (distance) C4'-P energy: -71.652
bonds (distance) P-C4' energy: -74.471
flat angles C4'-P-C4' energy: -68.920
flat angles P-C4'-P energy: -58.149
tors. eta vs tors. theta energy: -60.915
Dist. restrs. and SS energy: 9.458 (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: 8
Temperature: 1.050000
Total energy: -934.874194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.874194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.521695 (E_RNA)
where:
Base-Base interactions energy: -603.376
where: short stacking energy: -251.240
Base-Backbone interact. energy: 4.799
local terms energy: -340.944047
where:
bonds (distance) C4'-P energy: -64.468
bonds (distance) P-C4' energy: -75.318
flat angles C4'-P-C4' energy: -83.025
flat angles P-C4'-P energy: -52.038
tors. eta vs tors. theta energy: -66.095
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -926.215860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.215860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.134740 (E_RNA)
where:
Base-Base interactions energy: -578.452
where: short stacking energy: -240.832
Base-Backbone interact. energy: -0.631
local terms energy: -351.052058
where:
bonds (distance) C4'-P energy: -74.957
bonds (distance) P-C4' energy: -84.075
flat angles C4'-P-C4' energy: -70.319
flat angles P-C4'-P energy: -48.849
tors. eta vs tors. theta energy: -72.853
Dist. restrs. and SS energy: 3.919 (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: 8
Temperature: 1.150000
Total energy: -710.541488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.541488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.859858 (E_RNA)
where:
Base-Base interactions energy: -434.644
where: short stacking energy: -184.058
Base-Backbone interact. energy: 2.073
local terms energy: -285.288873
where:
bonds (distance) C4'-P energy: -59.059
bonds (distance) P-C4' energy: -73.672
flat angles C4'-P-C4' energy: -64.673
flat angles P-C4'-P energy: -50.712
tors. eta vs tors. theta energy: -37.172
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: 7, replica: 5
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -747.285493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.285493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.149376 (E_RNA)
where:
Base-Base interactions energy: -451.334
where: short stacking energy: -180.643
Base-Backbone interact. energy: -1.068
local terms energy: -303.747606
where:
bonds (distance) C4'-P energy: -64.855
bonds (distance) P-C4' energy: -69.211
flat angles C4'-P-C4' energy: -78.517
flat angles P-C4'-P energy: -46.682
tors. eta vs tors. theta energy: -44.484
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: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -756.224350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.224350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.946754 (E_RNA)
where:
Base-Base interactions energy: -484.000
where: short stacking energy: -212.449
Base-Backbone interact. energy: -2.987
local terms energy: -284.959444
where:
bonds (distance) C4'-P energy: -72.670
bonds (distance) P-C4' energy: -63.449
flat angles C4'-P-C4' energy: -70.797
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -52.152
Dist. restrs. and SS energy: 15.722 (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: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -734.799924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.799924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.421398 (E_RNA)
where:
Base-Base interactions energy: -467.873
where: short stacking energy: -167.578
Base-Backbone interact. energy: 3.273
local terms energy: -285.820553
where:
bonds (distance) C4'-P energy: -64.916
bonds (distance) P-C4' energy: -63.191
flat angles C4'-P-C4' energy: -64.964
flat angles P-C4'-P energy: -38.420
tors. eta vs tors. theta energy: -54.330
Dist. restrs. and SS energy: 15.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -602.352433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.352433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.802943 (E_RNA)
where:
Base-Base interactions energy: -366.492
where: short stacking energy: -154.460
Base-Backbone interact. energy: -0.797
local terms energy: -257.513473
where:
bonds (distance) C4'-P energy: -57.195
bonds (distance) P-C4' energy: -84.266
flat angles C4'-P-C4' energy: -49.884
flat angles P-C4'-P energy: -38.253
tors. eta vs tors. theta energy: -27.915
Dist. restrs. and SS energy: 22.451 (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: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1089.987667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.987667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.176262 (E_RNA)
where:
Base-Base interactions energy: -717.925
where: short stacking energy: -285.082
Base-Backbone interact. energy: -0.624
local terms energy: -375.627182
where:
bonds (distance) C4'-P energy: -79.391
bonds (distance) P-C4' energy: -74.638
flat angles C4'-P-C4' energy: -83.629
flat angles P-C4'-P energy: -56.522
tors. eta vs tors. theta energy: -81.447
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: 2, replica: 1
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -1048.606851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.606851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.619120 (E_RNA)
where:
Base-Base interactions energy: -655.984
where: short stacking energy: -312.629
Base-Backbone interact. energy: -0.425
local terms energy: -393.210959
where:
bonds (distance) C4'-P energy: -72.913
bonds (distance) P-C4' energy: -84.338
flat angles C4'-P-C4' energy: -93.740
flat angles P-C4'-P energy: -50.224
tors. eta vs tors. theta energy: -91.997
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: 3, replica: 2
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -938.434700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.434700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.857692 (E_RNA)
where:
Base-Base interactions energy: -620.405
where: short stacking energy: -264.157
Base-Backbone interact. energy: 0.182
local terms energy: -329.634860
where:
bonds (distance) C4'-P energy: -64.194
bonds (distance) P-C4' energy: -83.459
flat angles C4'-P-C4' energy: -72.425
flat angles P-C4'-P energy: -46.132
tors. eta vs tors. theta energy: -63.425
Dist. restrs. and SS energy: 11.423 (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: 10
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -971.429193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.429193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.192761 (E_RNA)
where:
Base-Base interactions energy: -619.142
where: short stacking energy: -260.873
Base-Backbone interact. energy: -4.222
local terms energy: -352.828952
where:
bonds (distance) C4'-P energy: -66.433
bonds (distance) P-C4' energy: -66.138
flat angles C4'-P-C4' energy: -83.956
flat angles P-C4'-P energy: -60.912
tors. eta vs tors. theta energy: -75.391
Dist. restrs. and SS energy: 4.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -899.644484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.644484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.004452 (E_RNA)
where:
Base-Base interactions energy: -578.933
where: short stacking energy: -234.877
Base-Backbone interact. energy: -1.688
local terms energy: -327.383359
where:
bonds (distance) C4'-P energy: -70.896
bonds (distance) P-C4' energy: -62.741
flat angles C4'-P-C4' energy: -79.022
flat angles P-C4'-P energy: -50.602
tors. eta vs tors. theta energy: -64.122
Dist. restrs. and SS energy: 8.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -782.649282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.649282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.004295 (E_RNA)
where:
Base-Base interactions energy: -505.162
where: short stacking energy: -194.939
Base-Backbone interact. energy: -2.038
local terms energy: -292.804032
where:
bonds (distance) C4'-P energy: -66.294
bonds (distance) P-C4' energy: -73.122
flat angles C4'-P-C4' energy: -72.671
flat angles P-C4'-P energy: -37.631
tors. eta vs tors. theta energy: -43.086
Dist. restrs. and SS energy: 17.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -722.453959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.453959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.096873 (E_RNA)
where:
Base-Base interactions energy: -424.127
where: short stacking energy: -175.828
Base-Backbone interact. energy: -0.439
local terms energy: -304.530274
where:
bonds (distance) C4'-P energy: -61.735
bonds (distance) P-C4' energy: -64.703
flat angles C4'-P-C4' energy: -80.368
flat angles P-C4'-P energy: -54.563
tors. eta vs tors. theta energy: -43.162
Dist. restrs. and SS energy: 6.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -790.182088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.182088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.597365 (E_RNA)
where:
Base-Base interactions energy: -525.675
where: short stacking energy: -216.578
Base-Backbone interact. energy: -0.019
local terms energy: -283.903149
where:
bonds (distance) C4'-P energy: -65.088
bonds (distance) P-C4' energy: -65.568
flat angles C4'-P-C4' energy: -61.273
flat angles P-C4'-P energy: -40.513
tors. eta vs tors. theta energy: -51.460
Dist. restrs. and SS energy: 19.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -699.990301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.990301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.539910 (E_RNA)
where:
Base-Base interactions energy: -429.338
where: short stacking energy: -176.558
Base-Backbone interact. energy: -0.649
local terms energy: -286.552889
where:
bonds (distance) C4'-P energy: -69.251
bonds (distance) P-C4' energy: -61.300
flat angles C4'-P-C4' energy: -70.975
flat angles P-C4'-P energy: -37.065
tors. eta vs tors. theta energy: -47.962
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: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -631.143662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.143662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.596830 (E_RNA)
where:
Base-Base interactions energy: -421.764
where: short stacking energy: -144.529
Base-Backbone interact. energy: -0.220
local terms energy: -218.612920
where:
bonds (distance) C4'-P energy: -56.168
bonds (distance) P-C4' energy: -63.246
flat angles C4'-P-C4' energy: -64.505
flat angles P-C4'-P energy: -14.312
tors. eta vs tors. theta energy: -20.382
Dist. restrs. and SS energy: 9.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1102.617187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.617187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.821257 (E_RNA)
where:
Base-Base interactions energy: -702.651
where: short stacking energy: -296.033
Base-Backbone interact. energy: 0.207
local terms energy: -405.376553
where:
bonds (distance) C4'-P energy: -85.336
bonds (distance) P-C4' energy: -84.497
flat angles C4'-P-C4' energy: -82.141
flat angles P-C4'-P energy: -64.443
tors. eta vs tors. theta energy: -88.960
Dist. restrs. and SS energy: 5.204 (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: 1
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -1047.337887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.337887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.670142 (E_RNA)
where:
Base-Base interactions energy: -666.017
where: short stacking energy: -309.620
Base-Backbone interact. energy: -2.517
local terms energy: -380.136908
where:
bonds (distance) C4'-P energy: -78.831
bonds (distance) P-C4' energy: -77.436
flat angles C4'-P-C4' energy: -84.084
flat angles P-C4'-P energy: -51.714
tors. eta vs tors. theta energy: -88.072
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -1015.405642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.405642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.634815 (E_RNA)
where:
Base-Base interactions energy: -642.563
where: short stacking energy: -277.793
Base-Backbone interact. energy: -0.683
local terms energy: -376.389091
where:
bonds (distance) C4'-P energy: -75.960
bonds (distance) P-C4' energy: -79.181
flat angles C4'-P-C4' energy: -78.264
flat angles P-C4'-P energy: -51.893
tors. eta vs tors. theta energy: -91.090
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: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -856.853700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.853700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.024050 (E_RNA)
where:
Base-Base interactions energy: -532.019
where: short stacking energy: -221.734
Base-Backbone interact. energy: -2.061
local terms energy: -330.944632
where:
bonds (distance) C4'-P energy: -73.217
bonds (distance) P-C4' energy: -88.606
flat angles C4'-P-C4' energy: -72.739
flat angles P-C4'-P energy: -49.389
tors. eta vs tors. theta energy: -46.994
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: 5, replica: 3
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -867.326687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.326687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.787943 (E_RNA)
where:
Base-Base interactions energy: -568.040
where: short stacking energy: -234.859
Base-Backbone interact. energy: 0.497
local terms energy: -308.244628
where:
bonds (distance) C4'-P energy: -57.139
bonds (distance) P-C4' energy: -64.094
flat angles C4'-P-C4' energy: -71.829
flat angles P-C4'-P energy: -47.778
tors. eta vs tors. theta energy: -67.405
Dist. restrs. and SS energy: 8.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -734.371588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.371588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.137291 (E_RNA)
where:
Base-Base interactions energy: -473.206
where: short stacking energy: -181.686
Base-Backbone interact. energy: -1.318
local terms energy: -271.614186
where:
bonds (distance) C4'-P energy: -55.746
bonds (distance) P-C4' energy: -66.678
flat angles C4'-P-C4' energy: -69.351
flat angles P-C4'-P energy: -40.015
tors. eta vs tors. theta energy: -39.824
Dist. restrs. and SS energy: 11.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -823.887728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.887728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.049006 (E_RNA)
where:
Base-Base interactions energy: -536.666
where: short stacking energy: -229.444
Base-Backbone interact. energy: -0.358
local terms energy: -298.025086
where:
bonds (distance) C4'-P energy: -50.771
bonds (distance) P-C4' energy: -60.141
flat angles C4'-P-C4' energy: -69.101
flat angles P-C4'-P energy: -45.836
tors. eta vs tors. theta energy: -72.177
Dist. restrs. and SS energy: 11.161 (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: 5
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -719.457290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.457290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.448201 (E_RNA)
where:
Base-Base interactions energy: -454.790
where: short stacking energy: -182.656
Base-Backbone interact. energy: -0.923
local terms energy: -267.735225
where:
bonds (distance) C4'-P energy: -56.822
bonds (distance) P-C4' energy: -78.243
flat angles C4'-P-C4' energy: -68.135
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -43.229
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -711.181732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.181732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.674392 (E_RNA)
where:
Base-Base interactions energy: -475.681
where: short stacking energy: -175.010
Base-Backbone interact. energy: -0.732
local terms energy: -243.260878
where:
bonds (distance) C4'-P energy: -47.659
bonds (distance) P-C4' energy: -59.446
flat angles C4'-P-C4' energy: -68.391
flat angles P-C4'-P energy: -37.283
tors. eta vs tors. theta energy: -30.482
Dist. restrs. and SS energy: 8.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -636.334476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.334476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.570592 (E_RNA)
where:
Base-Base interactions energy: -404.384
where: short stacking energy: -153.801
Base-Backbone interact. energy: -2.436
local terms energy: -246.750905
where:
bonds (distance) C4'-P energy: -67.896
bonds (distance) P-C4' energy: -59.032
flat angles C4'-P-C4' energy: -55.450
flat angles P-C4'-P energy: -30.848
tors. eta vs tors. theta energy: -33.525
Dist. restrs. and SS energy: 17.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1077.477070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.477070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.311303 (E_RNA)
where:
Base-Base interactions energy: -700.016
where: short stacking energy: -288.866
Base-Backbone interact. energy: 1.663
local terms energy: -384.957721
where:
bonds (distance) C4'-P energy: -81.177
bonds (distance) P-C4' energy: -79.488
flat angles C4'-P-C4' energy: -77.394
flat angles P-C4'-P energy: -53.659
tors. eta vs tors. theta energy: -93.238
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1020.822208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.822208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.599335 (E_RNA)
where:
Base-Base interactions energy: -645.250
where: short stacking energy: -277.413
Base-Backbone interact. energy: -2.382
local terms energy: -373.966657
where:
bonds (distance) C4'-P energy: -70.635
bonds (distance) P-C4' energy: -81.093
flat angles C4'-P-C4' energy: -77.497
flat angles P-C4'-P energy: -59.860
tors. eta vs tors. theta energy: -84.882
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -1025.512890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.512890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.123930 (E_RNA)
where:
Base-Base interactions energy: -644.758
where: short stacking energy: -268.730
Base-Backbone interact. energy: 1.848
local terms energy: -387.214512
where:
bonds (distance) C4'-P energy: -79.014
bonds (distance) P-C4' energy: -75.846
flat angles C4'-P-C4' energy: -88.605
flat angles P-C4'-P energy: -55.219
tors. eta vs tors. theta energy: -88.530
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: 4, replica: 3
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -897.500898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.500898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.799508 (E_RNA)
where:
Base-Base interactions energy: -575.723
where: short stacking energy: -234.859
Base-Backbone interact. energy: -0.895
local terms energy: -327.180884
where:
bonds (distance) C4'-P energy: -76.447
bonds (distance) P-C4' energy: -81.275
flat angles C4'-P-C4' energy: -76.578
flat angles P-C4'-P energy: -37.018
tors. eta vs tors. theta energy: -55.863
Dist. restrs. and SS energy: 6.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -846.559854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.559854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.590014 (E_RNA)
where:
Base-Base interactions energy: -554.269
where: short stacking energy: -208.657
Base-Backbone interact. energy: -1.681
local terms energy: -298.640017
where:
bonds (distance) C4'-P energy: -57.806
bonds (distance) P-C4' energy: -74.472
flat angles C4'-P-C4' energy: -72.490
flat angles P-C4'-P energy: -48.081
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 8.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -879.924646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.924646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.746888 (E_RNA)
where:
Base-Base interactions energy: -580.591
where: short stacking energy: -231.318
Base-Backbone interact. energy: -0.911
local terms energy: -312.244926
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -62.547
flat angles C4'-P-C4' energy: -66.437
flat angles P-C4'-P energy: -47.768
tors. eta vs tors. theta energy: -72.317
Dist. restrs. and SS energy: 13.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -699.489616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.489616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.294722 (E_RNA)
where:
Base-Base interactions energy: -428.661
where: short stacking energy: -180.605
Base-Backbone interact. energy: 0.585
local terms energy: -288.218525
where:
bonds (distance) C4'-P energy: -74.398
bonds (distance) P-C4' energy: -62.759
flat angles C4'-P-C4' energy: -60.072
flat angles P-C4'-P energy: -45.788
tors. eta vs tors. theta energy: -45.201
Dist. restrs. and SS energy: 16.805 (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: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -761.471486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.471486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.276293 (E_RNA)
where:
Base-Base interactions energy: -466.542
where: short stacking energy: -180.782
Base-Backbone interact. energy: -1.687
local terms energy: -295.047955
where:
bonds (distance) C4'-P energy: -74.701
bonds (distance) P-C4' energy: -64.821
flat angles C4'-P-C4' energy: -62.921
flat angles P-C4'-P energy: -44.709
tors. eta vs tors. theta energy: -47.896
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: 9, replica: 5
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -678.840149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.840149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.013497 (E_RNA)
where:
Base-Base interactions energy: -410.619
where: short stacking energy: -172.221
Base-Backbone interact. energy: -0.239
local terms energy: -272.155048
where:
bonds (distance) C4'-P energy: -66.530
bonds (distance) P-C4' energy: -69.952
flat angles C4'-P-C4' energy: -66.883
flat angles P-C4'-P energy: -35.046
tors. eta vs tors. theta energy: -33.744
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: 10, replica: 6
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -657.316733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.316733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.385149 (E_RNA)
where:
Base-Base interactions energy: -412.622
where: short stacking energy: -172.165
Base-Backbone interact. energy: -1.458
local terms energy: -264.304612
where:
bonds (distance) C4'-P energy: -50.595
bonds (distance) P-C4' energy: -55.980
flat angles C4'-P-C4' energy: -81.283
flat angles P-C4'-P energy: -38.232
tors. eta vs tors. theta energy: -38.215
Dist. restrs. and SS energy: 21.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1096.064963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.322194 (E_RNA)
where:
Base-Base interactions energy: -720.460
where: short stacking energy: -323.106
Base-Backbone interact. energy: -1.906
local terms energy: -381.956189
where:
bonds (distance) C4'-P energy: -77.650
bonds (distance) P-C4' energy: -78.185
flat angles C4'-P-C4' energy: -79.577
flat angles P-C4'-P energy: -51.226
tors. eta vs tors. theta energy: -95.318
Dist. restrs. and SS energy: 8.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1038.030452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.030452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.669665 (E_RNA)
where:
Base-Base interactions energy: -662.608
where: short stacking energy: -290.358
Base-Backbone interact. energy: 2.837
local terms energy: -378.899290
where:
bonds (distance) C4'-P energy: -76.197
bonds (distance) P-C4' energy: -68.438
flat angles C4'-P-C4' energy: -77.731
flat angles P-C4'-P energy: -63.351
tors. eta vs tors. theta energy: -93.182
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -997.618877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.618877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.463557 (E_RNA)
where:
Base-Base interactions energy: -633.427
where: short stacking energy: -276.523
Base-Backbone interact. energy: 6.718
local terms energy: -376.754509
where:
bonds (distance) C4'-P energy: -79.480
bonds (distance) P-C4' energy: -79.937
flat angles C4'-P-C4' energy: -80.133
flat angles P-C4'-P energy: -49.292
tors. eta vs tors. theta energy: -87.912
Dist. restrs. and SS energy: 5.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -887.765818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.765818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.258228 (E_RNA)
where:
Base-Base interactions energy: -568.489
where: short stacking energy: -220.442
Base-Backbone interact. energy: 1.308
local terms energy: -324.077950
where:
bonds (distance) C4'-P energy: -73.878
bonds (distance) P-C4' energy: -66.860
flat angles C4'-P-C4' energy: -74.421
flat angles P-C4'-P energy: -59.844
tors. eta vs tors. theta energy: -49.074
Dist. restrs. and SS energy: 3.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -938.582876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.582876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.505446 (E_RNA)
where:
Base-Base interactions energy: -622.536
where: short stacking energy: -256.975
Base-Backbone interact. energy: -1.615
local terms energy: -329.354493
where:
bonds (distance) C4'-P energy: -70.063
bonds (distance) P-C4' energy: -71.970
flat angles C4'-P-C4' energy: -66.588
flat angles P-C4'-P energy: -46.530
tors. eta vs tors. theta energy: -74.203
Dist. restrs. and SS energy: 14.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -826.096353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.096353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.907368 (E_RNA)
where:
Base-Base interactions energy: -542.976
where: short stacking energy: -201.562
Base-Backbone interact. energy: 0.475
local terms energy: -292.406746
where:
bonds (distance) C4'-P energy: -47.089
bonds (distance) P-C4' energy: -67.422
flat angles C4'-P-C4' energy: -83.194
flat angles P-C4'-P energy: -44.267
tors. eta vs tors. theta energy: -50.435
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: 7, replica: 9
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -855.726860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.726860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.212897 (E_RNA)
where:
Base-Base interactions energy: -540.934
where: short stacking energy: -219.259
Base-Backbone interact. energy: -0.728
local terms energy: -315.550839
where:
bonds (distance) C4'-P energy: -61.958
bonds (distance) P-C4' energy: -73.172
flat angles C4'-P-C4' energy: -74.567
flat angles P-C4'-P energy: -39.604
tors. eta vs tors. theta energy: -66.250
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: 8, replica: 7
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -736.444294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.444294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.253680 (E_RNA)
where:
Base-Base interactions energy: -463.329
where: short stacking energy: -185.458
Base-Backbone interact. energy: -2.623
local terms energy: -280.301203
where:
bonds (distance) C4'-P energy: -66.833
bonds (distance) P-C4' energy: -62.396
flat angles C4'-P-C4' energy: -72.463
flat angles P-C4'-P energy: -43.837
tors. eta vs tors. theta energy: -34.773
Dist. restrs. and SS energy: 9.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -676.787209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.787209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.011986 (E_RNA)
where:
Base-Base interactions energy: -426.093
where: short stacking energy: -170.512
Base-Backbone interact. energy: -0.591
local terms energy: -258.328286
where:
bonds (distance) C4'-P energy: -65.424
bonds (distance) P-C4' energy: -60.259
flat angles C4'-P-C4' energy: -53.992
flat angles P-C4'-P energy: -32.619
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 8.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -620.719136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.719136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.079044 (E_RNA)
where:
Base-Base interactions energy: -369.776
where: short stacking energy: -157.012
Base-Backbone interact. energy: 1.708
local terms energy: -264.010904
where:
bonds (distance) C4'-P energy: -52.811
bonds (distance) P-C4' energy: -62.296
flat angles C4'-P-C4' energy: -58.658
flat angles P-C4'-P energy: -48.735
tors. eta vs tors. theta energy: -41.510
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: 1, replica: 4
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1122.923761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.923761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.474252 (E_RNA)
where:
Base-Base interactions energy: -741.913
where: short stacking energy: -304.899
Base-Backbone interact. energy: -0.216
local terms energy: -386.344923
where:
bonds (distance) C4'-P energy: -80.139
bonds (distance) P-C4' energy: -84.187
flat angles C4'-P-C4' energy: -79.969
flat angles P-C4'-P energy: -50.020
tors. eta vs tors. theta energy: -92.029
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: 2, replica: 1
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1079.042900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.042900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.526054 (E_RNA)
where:
Base-Base interactions energy: -697.451
where: short stacking energy: -299.021
Base-Backbone interact. energy: 1.530
local terms energy: -384.605866
where:
bonds (distance) C4'-P energy: -76.167
bonds (distance) P-C4' energy: -79.077
flat angles C4'-P-C4' energy: -82.766
flat angles P-C4'-P energy: -58.624
tors. eta vs tors. theta energy: -87.972
Dist. restrs. and SS energy: 1.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1037.513877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.513877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.128456 (E_RNA)
where:
Base-Base interactions energy: -658.130
where: short stacking energy: -264.901
Base-Backbone interact. energy: -3.314
local terms energy: -380.684061
where:
bonds (distance) C4'-P energy: -73.983
bonds (distance) P-C4' energy: -85.854
flat angles C4'-P-C4' energy: -76.877
flat angles P-C4'-P energy: -59.379
tors. eta vs tors. theta energy: -84.591
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: 4, replica: 8
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -942.167146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.167146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.978262 (E_RNA)
where:
Base-Base interactions energy: -616.125
where: short stacking energy: -253.281
Base-Backbone interact. energy: 0.085
local terms energy: -342.938681
where:
bonds (distance) C4'-P energy: -72.973
bonds (distance) P-C4' energy: -68.759
flat angles C4'-P-C4' energy: -78.861
flat angles P-C4'-P energy: -42.330
tors. eta vs tors. theta energy: -80.015
Dist. restrs. and SS energy: 16.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -882.625045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.625045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.280045 (E_RNA)
where:
Base-Base interactions energy: -545.171
where: short stacking energy: -222.727
Base-Backbone interact. energy: -1.344
local terms energy: -339.765382
where:
bonds (distance) C4'-P energy: -84.496
bonds (distance) P-C4' energy: -73.756
flat angles C4'-P-C4' energy: -68.871
flat angles P-C4'-P energy: -47.476
tors. eta vs tors. theta energy: -65.167
Dist. restrs. and SS energy: 3.655 (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: 9
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -866.933802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.933802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.802897 (E_RNA)
where:
Base-Base interactions energy: -563.523
where: short stacking energy: -259.965
Base-Backbone interact. energy: 0.733
local terms energy: -305.012911
where:
bonds (distance) C4'-P energy: -55.694
bonds (distance) P-C4' energy: -57.444
flat angles C4'-P-C4' energy: -83.848
flat angles P-C4'-P energy: -35.354
tors. eta vs tors. theta energy: -72.673
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -723.391433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.391433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.501191 (E_RNA)
where:
Base-Base interactions energy: -454.995
where: short stacking energy: -182.691
Base-Backbone interact. energy: 3.265
local terms energy: -280.770910
where:
bonds (distance) C4'-P energy: -72.091
bonds (distance) P-C4' energy: -66.082
flat angles C4'-P-C4' energy: -66.933
flat angles P-C4'-P energy: -36.249
tors. eta vs tors. theta energy: -39.415
Dist. restrs. and SS energy: 9.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -742.833770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.833770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.455377 (E_RNA)
where:
Base-Base interactions energy: -459.275
where: short stacking energy: -169.803
Base-Backbone interact. energy: -1.078
local terms energy: -291.102529
where:
bonds (distance) C4'-P energy: -67.931
bonds (distance) P-C4' energy: -66.441
flat angles C4'-P-C4' energy: -69.462
flat angles P-C4'-P energy: -37.579
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 8.622 (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: 13
Temperature: 1.300000
Total energy: -662.243539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.243539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.745724 (E_RNA)
where:
Base-Base interactions energy: -402.023
where: short stacking energy: -164.504
Base-Backbone interact. energy: -0.063
local terms energy: -265.659879
where:
bonds (distance) C4'-P energy: -59.469
bonds (distance) P-C4' energy: -61.163
flat angles C4'-P-C4' energy: -59.740
flat angles P-C4'-P energy: -44.569
tors. eta vs tors. theta energy: -40.718
Dist. restrs. and SS energy: 5.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -600.199038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.199038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.564871 (E_RNA)
where:
Base-Base interactions energy: -366.358
where: short stacking energy: -150.424
Base-Backbone interact. energy: -1.079
local terms energy: -241.127644
where:
bonds (distance) C4'-P energy: -50.165
bonds (distance) P-C4' energy: -60.366
flat angles C4'-P-C4' energy: -66.610
flat angles P-C4'-P energy: -40.561
tors. eta vs tors. theta energy: -23.425
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: 1, replica: 4
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1104.429239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.429239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.227205 (E_RNA)
where:
Base-Base interactions energy: -725.561
where: short stacking energy: -312.440
Base-Backbone interact. energy: -2.585
local terms energy: -383.081745
where:
bonds (distance) C4'-P energy: -79.130
bonds (distance) P-C4' energy: -68.893
flat angles C4'-P-C4' energy: -83.515
flat angles P-C4'-P energy: -55.645
tors. eta vs tors. theta energy: -95.898
Dist. restrs. and SS energy: 6.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1121.004688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.092150 (E_RNA)
where:
Base-Base interactions energy: -725.983
where: short stacking energy: -300.216
Base-Backbone interact. energy: -0.441
local terms energy: -395.668168
where:
bonds (distance) C4'-P energy: -80.182
bonds (distance) P-C4' energy: -81.791
flat angles C4'-P-C4' energy: -81.341
flat angles P-C4'-P energy: -53.650
tors. eta vs tors. theta energy: -98.704
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: 8
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -979.079738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.079738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.935384 (E_RNA)
where:
Base-Base interactions energy: -645.311
where: short stacking energy: -265.277
Base-Backbone interact. energy: -1.424
local terms energy: -344.200634
where:
bonds (distance) C4'-P energy: -66.841
bonds (distance) P-C4' energy: -76.886
flat angles C4'-P-C4' energy: -75.103
flat angles P-C4'-P energy: -54.942
tors. eta vs tors. theta energy: -70.429
Dist. restrs. and SS energy: 11.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -992.973299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.973299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.486743 (E_RNA)
where:
Base-Base interactions energy: -652.177
where: short stacking energy: -285.821
Base-Backbone interact. energy: -0.739
local terms energy: -346.570412
where:
bonds (distance) C4'-P energy: -65.126
bonds (distance) P-C4' energy: -66.847
flat angles C4'-P-C4' energy: -82.995
flat angles P-C4'-P energy: -54.360
tors. eta vs tors. theta energy: -77.243
Dist. restrs. and SS energy: 6.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -896.803772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.803772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.805754 (E_RNA)
where:
Base-Base interactions energy: -585.671
where: short stacking energy: -230.481
Base-Backbone interact. energy: -1.890
local terms energy: -316.245068
where:
bonds (distance) C4'-P energy: -68.432
bonds (distance) P-C4' energy: -69.337
flat angles C4'-P-C4' energy: -74.769
flat angles P-C4'-P energy: -36.372
tors. eta vs tors. theta energy: -67.335
Dist. restrs. and SS energy: 7.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -876.279471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.279471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.860820 (E_RNA)
where:
Base-Base interactions energy: -545.909
where: short stacking energy: -226.469
Base-Backbone interact. energy: -1.100
local terms energy: -329.852172
where:
bonds (distance) C4'-P energy: -61.302
bonds (distance) P-C4' energy: -73.041
flat angles C4'-P-C4' energy: -79.815
flat angles P-C4'-P energy: -46.931
tors. eta vs tors. theta energy: -68.763
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -759.364737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.364737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.167125 (E_RNA)
where:
Base-Base interactions energy: -510.508
where: short stacking energy: -189.102
Base-Backbone interact. energy: -2.507
local terms energy: -257.152646
where:
bonds (distance) C4'-P energy: -67.690
bonds (distance) P-C4' energy: -46.825
flat angles C4'-P-C4' energy: -69.872
flat angles P-C4'-P energy: -33.633
tors. eta vs tors. theta energy: -39.134
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: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -660.480858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.480858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.746176 (E_RNA)
where:
Base-Base interactions energy: -419.161
where: short stacking energy: -178.344
Base-Backbone interact. energy: 0.892
local terms energy: -255.477220
where:
bonds (distance) C4'-P energy: -56.252
bonds (distance) P-C4' energy: -72.842
flat angles C4'-P-C4' energy: -61.485
flat angles P-C4'-P energy: -30.352
tors. eta vs tors. theta energy: -34.546
Dist. restrs. and SS energy: 13.265 (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: 5
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -647.494076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.494076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.082226 (E_RNA)
where:
Base-Base interactions energy: -377.323
where: short stacking energy: -145.060
Base-Backbone interact. energy: 3.188
local terms energy: -280.947907
where:
bonds (distance) C4'-P energy: -65.581
bonds (distance) P-C4' energy: -81.704
flat angles C4'-P-C4' energy: -64.372
flat angles P-C4'-P energy: -42.031
tors. eta vs tors. theta energy: -27.260
Dist. restrs. and SS energy: 7.588 (S_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: 14
Temperature: 1.350000
Total energy: -637.746228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.746228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.491419 (E_RNA)
where:
Base-Base interactions energy: -385.731
where: short stacking energy: -164.665
Base-Backbone interact. energy: 4.721
local terms energy: -261.481152
where:
bonds (distance) C4'-P energy: -63.799
bonds (distance) P-C4' energy: -65.116
flat angles C4'-P-C4' energy: -70.321
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -37.384
Dist. restrs. and SS energy: 4.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1109.241140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.241140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.556986 (E_RNA)
where:
Base-Base interactions energy: -725.896
where: short stacking energy: -288.343
Base-Backbone interact. energy: 0.554
local terms energy: -389.215669
where:
bonds (distance) C4'-P energy: -71.886
bonds (distance) P-C4' energy: -82.062
flat angles C4'-P-C4' energy: -83.553
flat angles P-C4'-P energy: -59.705
tors. eta vs tors. theta energy: -92.010
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: 2, replica: 1
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1155.328257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.328257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.984275 (E_RNA)
where:
Base-Base interactions energy: -762.769
where: short stacking energy: -311.859
Base-Backbone interact. energy: 2.513
local terms energy: -395.727968
where:
bonds (distance) C4'-P energy: -75.355
bonds (distance) P-C4' energy: -76.116
flat angles C4'-P-C4' energy: -86.762
flat angles P-C4'-P energy: -58.940
tors. eta vs tors. theta energy: -98.556
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1021.308902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.308902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.600792 (E_RNA)
where:
Base-Base interactions energy: -683.488
where: short stacking energy: -274.126
Base-Backbone interact. energy: 1.577
local terms energy: -352.689587
where:
bonds (distance) C4'-P energy: -69.295
bonds (distance) P-C4' energy: -72.822
flat angles C4'-P-C4' energy: -82.525
flat angles P-C4'-P energy: -46.417
tors. eta vs tors. theta energy: -81.630
Dist. restrs. and SS energy: 13.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1046.209196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.209196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.129677 (E_RNA)
where:
Base-Base interactions energy: -690.910
where: short stacking energy: -263.882
Base-Backbone interact. energy: -1.132
local terms energy: -360.088246
where:
bonds (distance) C4'-P energy: -73.362
bonds (distance) P-C4' energy: -71.571
flat angles C4'-P-C4' energy: -79.507
flat angles P-C4'-P energy: -42.935
tors. eta vs tors. theta energy: -92.714
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -899.278009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.278009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.677665 (E_RNA)
where:
Base-Base interactions energy: -608.588
where: short stacking energy: -241.084
Base-Backbone interact. energy: -1.961
local terms energy: -293.128343
where:
bonds (distance) C4'-P energy: -61.257
bonds (distance) P-C4' energy: -51.010
flat angles C4'-P-C4' energy: -65.233
flat angles P-C4'-P energy: -51.071
tors. eta vs tors. theta energy: -64.558
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -864.454652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.454652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.337343 (E_RNA)
where:
Base-Base interactions energy: -547.010
where: short stacking energy: -220.783
Base-Backbone interact. energy: -2.228
local terms energy: -319.099416
where:
bonds (distance) C4'-P energy: -61.673
bonds (distance) P-C4' energy: -68.240
flat angles C4'-P-C4' energy: -68.246
flat angles P-C4'-P energy: -49.481
tors. eta vs tors. theta energy: -71.459
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -784.172401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.172401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.969302 (E_RNA)
where:
Base-Base interactions energy: -499.890
where: short stacking energy: -213.465
Base-Backbone interact. energy: 5.046
local terms energy: -295.124832
where:
bonds (distance) C4'-P energy: -65.600
bonds (distance) P-C4' energy: -70.586
flat angles C4'-P-C4' energy: -63.471
flat angles P-C4'-P energy: -43.553
tors. eta vs tors. theta energy: -51.914
Dist. restrs. and SS energy: 5.797 (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: 2
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -658.767767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.767767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.021385 (E_RNA)
where:
Base-Base interactions energy: -401.514
where: short stacking energy: -161.732
Base-Backbone interact. energy: 4.044
local terms energy: -270.552220
where:
bonds (distance) C4'-P energy: -69.385
bonds (distance) P-C4' energy: -70.710
flat angles C4'-P-C4' energy: -78.901
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -33.332
Dist. restrs. and SS energy: 9.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -593.984464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.984464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.712598 (E_RNA)
where:
Base-Base interactions energy: -381.571
where: short stacking energy: -145.520
Base-Backbone interact. energy: 3.271
local terms energy: -225.412405
where:
bonds (distance) C4'-P energy: -46.743
bonds (distance) P-C4' energy: -48.269
flat angles C4'-P-C4' energy: -61.284
flat angles P-C4'-P energy: -39.461
tors. eta vs tors. theta energy: -29.656
Dist. restrs. and SS energy: 9.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -608.075993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.075993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.809115 (E_RNA)
where:
Base-Base interactions energy: -371.464
where: short stacking energy: -157.808
Base-Backbone interact. energy: -1.650
local terms energy: -243.695894
where:
bonds (distance) C4'-P energy: -60.273
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -56.994
flat angles P-C4'-P energy: -28.879
tors. eta vs tors. theta energy: -34.636
Dist. restrs. and SS energy: 8.733 (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: 1
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1172.141837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.141837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.716119 (E_RNA)
where:
Base-Base interactions energy: -786.934
where: short stacking energy: -327.103
Base-Backbone interact. energy: 0.363
local terms energy: -387.144909
where:
bonds (distance) C4'-P energy: -72.480
bonds (distance) P-C4' energy: -81.401
flat angles C4'-P-C4' energy: -87.465
flat angles P-C4'-P energy: -49.947
tors. eta vs tors. theta energy: -95.852
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: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1070.937710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.937710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.832102 (E_RNA)
where:
Base-Base interactions energy: -705.292
where: short stacking energy: -304.448
Base-Backbone interact. energy: -1.149
local terms energy: -370.391695
where:
bonds (distance) C4'-P energy: -69.932
bonds (distance) P-C4' energy: -81.641
flat angles C4'-P-C4' energy: -82.522
flat angles P-C4'-P energy: -46.352
tors. eta vs tors. theta energy: -89.944
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: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1033.278793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.278793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.486580 (E_RNA)
where:
Base-Base interactions energy: -649.873
where: short stacking energy: -284.638
Base-Backbone interact. energy: 0.476
local terms energy: -389.088769
where:
bonds (distance) C4'-P energy: -77.888
bonds (distance) P-C4' energy: -82.211
flat angles C4'-P-C4' energy: -79.068
flat angles P-C4'-P energy: -51.943
tors. eta vs tors. theta energy: -97.979
Dist. restrs. and SS energy: 5.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -985.713167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.713167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.854021 (E_RNA)
where:
Base-Base interactions energy: -638.943
where: short stacking energy: -261.894
Base-Backbone interact. energy: 0.113
local terms energy: -355.024440
where:
bonds (distance) C4'-P energy: -81.926
bonds (distance) P-C4' energy: -68.965
flat angles C4'-P-C4' energy: -80.133
flat angles P-C4'-P energy: -46.760
tors. eta vs tors. theta energy: -77.240
Dist. restrs. and SS energy: 8.141 (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: 3
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -942.865078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.865078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.710876 (E_RNA)
where:
Base-Base interactions energy: -639.801
where: short stacking energy: -238.072
Base-Backbone interact. energy: -3.122
local terms energy: -312.787964
where:
bonds (distance) C4'-P energy: -51.946
bonds (distance) P-C4' energy: -71.271
flat angles C4'-P-C4' energy: -78.807
flat angles P-C4'-P energy: -41.650
tors. eta vs tors. theta energy: -69.115
Dist. restrs. and SS energy: 12.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -883.397965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.397965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.520037 (E_RNA)
where:
Base-Base interactions energy: -568.855
where: short stacking energy: -224.160
Base-Backbone interact. energy: -1.108
local terms energy: -318.556498
where:
bonds (distance) C4'-P energy: -62.982
bonds (distance) P-C4' energy: -81.270
flat angles C4'-P-C4' energy: -76.093
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -49.440
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -783.473250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.473250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.878800 (E_RNA)
where:
Base-Base interactions energy: -494.919
where: short stacking energy: -199.836
Base-Backbone interact. energy: -0.559
local terms energy: -294.400577
where:
bonds (distance) C4'-P energy: -71.506
bonds (distance) P-C4' energy: -76.229
flat angles C4'-P-C4' energy: -62.129
flat angles P-C4'-P energy: -38.700
tors. eta vs tors. theta energy: -45.838
Dist. restrs. and SS energy: 6.406 (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: 2
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -642.976840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.976840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.172678 (E_RNA)
where:
Base-Base interactions energy: -378.679
where: short stacking energy: -163.767
Base-Backbone interact. energy: 1.359
local terms energy: -277.851909
where:
bonds (distance) C4'-P energy: -76.265
bonds (distance) P-C4' energy: -69.721
flat angles C4'-P-C4' energy: -65.156
flat angles P-C4'-P energy: -42.928
tors. eta vs tors. theta energy: -23.782
Dist. restrs. and SS energy: 12.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -738.032688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.032688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.940213 (E_RNA)
where:
Base-Base interactions energy: -452.096
where: short stacking energy: -182.417
Base-Backbone interact. energy: 0.311
local terms energy: -288.155273
where:
bonds (distance) C4'-P energy: -68.776
bonds (distance) P-C4' energy: -72.923
flat angles C4'-P-C4' energy: -60.821
flat angles P-C4'-P energy: -43.795
tors. eta vs tors. theta energy: -41.840
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -576.810994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.810994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.559171 (E_RNA)
where:
Base-Base interactions energy: -342.916
where: short stacking energy: -146.786
Base-Backbone interact. energy: 1.227
local terms energy: -249.870745
where:
bonds (distance) C4'-P energy: -65.063
bonds (distance) P-C4' energy: -66.407
flat angles C4'-P-C4' energy: -55.873
flat angles P-C4'-P energy: -38.574
tors. eta vs tors. theta energy: -23.954
Dist. restrs. and SS energy: 14.748 (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: 1
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1174.521867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.521867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.505153 (E_RNA)
where:
Base-Base interactions energy: -771.296
where: short stacking energy: -284.571
Base-Backbone interact. energy: -1.586
local terms energy: -402.623211
where:
bonds (distance) C4'-P energy: -82.371
bonds (distance) P-C4' energy: -88.427
flat angles C4'-P-C4' energy: -87.478
flat angles P-C4'-P energy: -51.180
tors. eta vs tors. theta energy: -93.167
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1115.796312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.796312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.082314 (E_RNA)
where:
Base-Base interactions energy: -727.125
where: short stacking energy: -296.327
Base-Backbone interact. energy: 0.437
local terms energy: -394.394432
where:
bonds (distance) C4'-P energy: -76.996
bonds (distance) P-C4' energy: -81.558
flat angles C4'-P-C4' energy: -75.302
flat angles P-C4'-P energy: -65.081
tors. eta vs tors. theta energy: -95.458
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1047.715730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.715730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.265369 (E_RNA)
where:
Base-Base interactions energy: -676.050
where: short stacking energy: -286.448
Base-Backbone interact. energy: -1.108
local terms energy: -374.106981
where:
bonds (distance) C4'-P energy: -75.444
bonds (distance) P-C4' energy: -77.663
flat angles C4'-P-C4' energy: -75.011
flat angles P-C4'-P energy: -57.284
tors. eta vs tors. theta energy: -88.705
Dist. restrs. and SS energy: 3.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1011.883866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.883866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.733560 (E_RNA)
where:
Base-Base interactions energy: -659.065
where: short stacking energy: -254.295
Base-Backbone interact. energy: -1.800
local terms energy: -361.868696
where:
bonds (distance) C4'-P energy: -71.781
bonds (distance) P-C4' energy: -79.665
flat angles C4'-P-C4' energy: -70.425
flat angles P-C4'-P energy: -57.177
tors. eta vs tors. theta energy: -82.820
Dist. restrs. and SS energy: 10.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -953.318575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.318575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.309208 (E_RNA)
where:
Base-Base interactions energy: -645.734
where: short stacking energy: -289.502
Base-Backbone interact. energy: -1.892
local terms energy: -314.683144
where:
bonds (distance) C4'-P energy: -47.102
bonds (distance) P-C4' energy: -67.951
flat angles C4'-P-C4' energy: -70.896
flat angles P-C4'-P energy: -44.157
tors. eta vs tors. theta energy: -84.578
Dist. restrs. and SS energy: 8.991 (S_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: 17
Temperature: 1.150000
Total energy: -909.468584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.468584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.077400 (E_RNA)
where:
Base-Base interactions energy: -591.356
where: short stacking energy: -246.461
Base-Backbone interact. energy: -1.620
local terms energy: -320.101280
where:
bonds (distance) C4'-P energy: -68.383
bonds (distance) P-C4' energy: -76.143
flat angles C4'-P-C4' energy: -70.455
flat angles P-C4'-P energy: -39.970
tors. eta vs tors. theta energy: -65.150
Dist. restrs. and SS energy: 3.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -808.693568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.693568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.425258 (E_RNA)
where:
Base-Base interactions energy: -511.018
where: short stacking energy: -211.835
Base-Backbone interact. energy: -0.137
local terms energy: -302.270404
where:
bonds (distance) C4'-P energy: -63.421
bonds (distance) P-C4' energy: -67.050
flat angles C4'-P-C4' energy: -67.967
flat angles P-C4'-P energy: -47.338
tors. eta vs tors. theta energy: -56.494
Dist. restrs. and SS energy: 4.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -811.041306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.041306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.588066 (E_RNA)
where:
Base-Base interactions energy: -509.979
where: short stacking energy: -204.651
Base-Backbone interact. energy: -0.144
local terms energy: -302.464698
where:
bonds (distance) C4'-P energy: -76.323
bonds (distance) P-C4' energy: -72.230
flat angles C4'-P-C4' energy: -66.567
flat angles P-C4'-P energy: -38.752
tors. eta vs tors. theta energy: -48.592
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: 9, replica: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -661.399540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.399540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.283137 (E_RNA)
where:
Base-Base interactions energy: -401.275
where: short stacking energy: -164.682
Base-Backbone interact. energy: -1.771
local terms energy: -262.237597
where:
bonds (distance) C4'-P energy: -61.682
bonds (distance) P-C4' energy: -66.899
flat angles C4'-P-C4' energy: -69.504
flat angles P-C4'-P energy: -42.297
tors. eta vs tors. theta energy: -21.856
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: 5
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -534.715041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.715041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.782195 (E_RNA)
where:
Base-Base interactions energy: -297.440
where: short stacking energy: -123.515
Base-Backbone interact. energy: -2.299
local terms energy: -252.042949
where:
bonds (distance) C4'-P energy: -76.124
bonds (distance) P-C4' energy: -62.111
flat angles C4'-P-C4' energy: -56.982
flat angles P-C4'-P energy: -39.737
tors. eta vs tors. theta energy: -17.090
Dist. restrs. and SS energy: 17.067 (S_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: 18
Temperature: 0.900000
Total energy: -1170.523932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.523932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.596866 (E_RNA)
where:
Base-Base interactions energy: -780.850
where: short stacking energy: -328.889
Base-Backbone interact. energy: -0.188
local terms energy: -390.559282
where:
bonds (distance) C4'-P energy: -71.002
bonds (distance) P-C4' energy: -80.684
flat angles C4'-P-C4' energy: -81.925
flat angles P-C4'-P energy: -56.298
tors. eta vs tors. theta energy: -100.651
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: 2, replica: 4
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1117.424573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.424573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.005937 (E_RNA)
where:
Base-Base interactions energy: -725.790
where: short stacking energy: -313.451
Base-Backbone interact. energy: 4.081
local terms energy: -401.297292
where:
bonds (distance) C4'-P energy: -78.709
bonds (distance) P-C4' energy: -77.253
flat angles C4'-P-C4' energy: -88.743
flat angles P-C4'-P energy: -50.064
tors. eta vs tors. theta energy: -106.528
Dist. restrs. and SS energy: 5.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1058.357883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.009899 (E_RNA)
where:
Base-Base interactions energy: -706.098
where: short stacking energy: -263.919
Base-Backbone interact. energy: -1.280
local terms energy: -355.631869
where:
bonds (distance) C4'-P energy: -75.852
bonds (distance) P-C4' energy: -72.204
flat angles C4'-P-C4' energy: -81.411
flat angles P-C4'-P energy: -45.033
tors. eta vs tors. theta energy: -81.131
Dist. restrs. and SS energy: 4.652 (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: 10
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1033.426108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.426108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.074257 (E_RNA)
where:
Base-Base interactions energy: -690.662
where: short stacking energy: -307.549
Base-Backbone interact. energy: 0.373
local terms energy: -346.785662
where:
bonds (distance) C4'-P energy: -63.454
bonds (distance) P-C4' energy: -51.113
flat angles C4'-P-C4' energy: -82.741
flat angles P-C4'-P energy: -51.788
tors. eta vs tors. theta energy: -97.690
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: 5, replica: 9
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -944.748137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.748137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.109678 (E_RNA)
where:
Base-Base interactions energy: -599.585
where: short stacking energy: -256.993
Base-Backbone interact. energy: 2.757
local terms energy: -352.281936
where:
bonds (distance) C4'-P energy: -69.921
bonds (distance) P-C4' energy: -78.701
flat angles C4'-P-C4' energy: -78.872
flat angles P-C4'-P energy: -39.989
tors. eta vs tors. theta energy: -84.799
Dist. restrs. and SS energy: 4.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -956.206410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.206410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.390305 (E_RNA)
where:
Base-Base interactions energy: -652.491
where: short stacking energy: -276.822
Base-Backbone interact. energy: -0.219
local terms energy: -319.680491
where:
bonds (distance) C4'-P energy: -64.404
bonds (distance) P-C4' energy: -58.291
flat angles C4'-P-C4' energy: -68.057
flat angles P-C4'-P energy: -41.624
tors. eta vs tors. theta energy: -87.304
Dist. restrs. and SS energy: 16.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -877.729227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.729227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.565157 (E_RNA)
where:
Base-Base interactions energy: -561.695
where: short stacking energy: -219.809
Base-Backbone interact. energy: -0.031
local terms energy: -317.838429
where:
bonds (distance) C4'-P energy: -67.893
bonds (distance) P-C4' energy: -73.530
flat angles C4'-P-C4' energy: -71.738
flat angles P-C4'-P energy: -37.909
tors. eta vs tors. theta energy: -66.768
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: 8, replica: 7
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -765.078340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.100647 (E_RNA)
where:
Base-Base interactions energy: -498.752
where: short stacking energy: -195.788
Base-Backbone interact. energy: 5.683
local terms energy: -278.031810
where:
bonds (distance) C4'-P energy: -70.026
bonds (distance) P-C4' energy: -58.706
flat angles C4'-P-C4' energy: -57.953
flat angles P-C4'-P energy: -37.718
tors. eta vs tors. theta energy: -53.629
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -575.683469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.683469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.850710 (E_RNA)
where:
Base-Base interactions energy: -319.831
where: short stacking energy: -130.910
Base-Backbone interact. energy: -0.739
local terms energy: -276.280124
where:
bonds (distance) C4'-P energy: -76.158
bonds (distance) P-C4' energy: -73.428
flat angles C4'-P-C4' energy: -67.572
flat angles P-C4'-P energy: -40.729
tors. eta vs tors. theta energy: -18.394
Dist. restrs. and SS energy: 21.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -611.119211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.119211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.598722 (E_RNA)
where:
Base-Base interactions energy: -416.975
where: short stacking energy: -145.764
Base-Backbone interact. energy: 4.221
local terms energy: -205.845258
where:
bonds (distance) C4'-P energy: -43.892
bonds (distance) P-C4' energy: -59.058
flat angles C4'-P-C4' energy: -56.778
flat angles P-C4'-P energy: -30.083
tors. eta vs tors. theta energy: -16.034
Dist. restrs. and SS energy: 7.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1132.775196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.775196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.585079 (E_RNA)
where:
Base-Base interactions energy: -766.165
where: short stacking energy: -307.859
Base-Backbone interact. energy: -2.089
local terms energy: -365.331322
where:
bonds (distance) C4'-P energy: -70.924
bonds (distance) P-C4' energy: -70.609
flat angles C4'-P-C4' energy: -82.520
flat angles P-C4'-P energy: -48.129
tors. eta vs tors. theta energy: -93.148
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1074.053968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.053968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.424650 (E_RNA)
where:
Base-Base interactions energy: -694.422
where: short stacking energy: -276.486
Base-Backbone interact. energy: -1.520
local terms energy: -383.482913
where:
bonds (distance) C4'-P energy: -74.988
bonds (distance) P-C4' energy: -83.157
flat angles C4'-P-C4' energy: -79.291
flat angles P-C4'-P energy: -55.046
tors. eta vs tors. theta energy: -91.002
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1079.924685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.924685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.135341 (E_RNA)
where:
Base-Base interactions energy: -721.802
where: short stacking energy: -294.246
Base-Backbone interact. energy: -0.145
local terms energy: -364.188742
where:
bonds (distance) C4'-P energy: -72.159
bonds (distance) P-C4' energy: -81.771
flat angles C4'-P-C4' energy: -64.986
flat angles P-C4'-P energy: -51.758
tors. eta vs tors. theta energy: -93.515
Dist. restrs. and SS energy: 6.211 (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: 10
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1061.401265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.401265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.865914 (E_RNA)
where:
Base-Base interactions energy: -691.655
where: short stacking energy: -303.999
Base-Backbone interact. energy: -1.065
local terms energy: -375.146569
where:
bonds (distance) C4'-P energy: -70.684
bonds (distance) P-C4' energy: -71.356
flat angles C4'-P-C4' energy: -81.447
flat angles P-C4'-P energy: -58.602
tors. eta vs tors. theta energy: -93.057
Dist. restrs. and SS energy: 6.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -945.416042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.416042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.232682 (E_RNA)
where:
Base-Base interactions energy: -604.583
where: short stacking energy: -263.117
Base-Backbone interact. energy: -0.741
local terms energy: -343.909077
where:
bonds (distance) C4'-P energy: -79.521
bonds (distance) P-C4' energy: -60.179
flat angles C4'-P-C4' energy: -73.802
flat angles P-C4'-P energy: -57.549
tors. eta vs tors. theta energy: -72.857
Dist. restrs. and SS energy: 3.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -889.276562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.901597 (E_RNA)
where:
Base-Base interactions energy: -579.407
where: short stacking energy: -242.375
Base-Backbone interact. energy: -1.916
local terms energy: -323.579348
where:
bonds (distance) C4'-P energy: -59.399
bonds (distance) P-C4' energy: -72.338
flat angles C4'-P-C4' energy: -78.015
flat angles P-C4'-P energy: -36.801
tors. eta vs tors. theta energy: -77.026
Dist. restrs. and SS energy: 15.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -873.946140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.946140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.614009 (E_RNA)
where:
Base-Base interactions energy: -567.012
where: short stacking energy: -223.649
Base-Backbone interact. energy: -0.839
local terms energy: -307.763193
where:
bonds (distance) C4'-P energy: -71.750
bonds (distance) P-C4' energy: -71.666
flat angles C4'-P-C4' energy: -72.646
flat angles P-C4'-P energy: -33.147
tors. eta vs tors. theta energy: -58.554
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -742.360071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.360071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.950814 (E_RNA)
where:
Base-Base interactions energy: -458.179
where: short stacking energy: -199.051
Base-Backbone interact. energy: 7.234
local terms energy: -296.005870
where:
bonds (distance) C4'-P energy: -73.387
bonds (distance) P-C4' energy: -68.606
flat angles C4'-P-C4' energy: -62.389
flat angles P-C4'-P energy: -35.425
tors. eta vs tors. theta energy: -56.199
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: 5
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -610.731854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.731854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.586643 (E_RNA)
where:
Base-Base interactions energy: -363.177
where: short stacking energy: -145.539
Base-Backbone interact. energy: -1.188
local terms energy: -258.221766
where:
bonds (distance) C4'-P energy: -66.872
bonds (distance) P-C4' energy: -53.496
flat angles C4'-P-C4' energy: -67.096
flat angles P-C4'-P energy: -46.481
tors. eta vs tors. theta energy: -24.277
Dist. restrs. and SS energy: 11.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -620.437207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.437207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.426033 (E_RNA)
where:
Base-Base interactions energy: -404.440
where: short stacking energy: -149.017
Base-Backbone interact. energy: -2.862
local terms energy: -226.124403
where:
bonds (distance) C4'-P energy: -47.960
bonds (distance) P-C4' energy: -64.477
flat angles C4'-P-C4' energy: -49.232
flat angles P-C4'-P energy: -36.189
tors. eta vs tors. theta energy: -28.266
Dist. restrs. and SS energy: 12.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1134.975815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.975815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.535987 (E_RNA)
where:
Base-Base interactions energy: -749.737
where: short stacking energy: -302.665
Base-Backbone interact. energy: 0.322
local terms energy: -386.121009
where:
bonds (distance) C4'-P energy: -76.234
bonds (distance) P-C4' energy: -77.966
flat angles C4'-P-C4' energy: -86.089
flat angles P-C4'-P energy: -54.040
tors. eta vs tors. theta energy: -91.793
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1121.929963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.929963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.217662 (E_RNA)
where:
Base-Base interactions energy: -739.902
where: short stacking energy: -302.768
Base-Backbone interact. energy: -0.340
local terms energy: -386.975416
where:
bonds (distance) C4'-P energy: -77.699
bonds (distance) P-C4' energy: -76.074
flat angles C4'-P-C4' energy: -85.645
flat angles P-C4'-P energy: -52.331
tors. eta vs tors. theta energy: -95.226
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: 3, replica: 3
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1101.491107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.491107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.953060 (E_RNA)
where:
Base-Base interactions energy: -745.585
where: short stacking energy: -297.826
Base-Backbone interact. energy: 0.055
local terms energy: -360.423666
where:
bonds (distance) C4'-P energy: -77.796
bonds (distance) P-C4' energy: -69.194
flat angles C4'-P-C4' energy: -76.249
flat angles P-C4'-P energy: -57.015
tors. eta vs tors. theta energy: -80.170
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: 4, replica: 10
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1063.393585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.393585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.943749 (E_RNA)
where:
Base-Base interactions energy: -694.038
where: short stacking energy: -292.603
Base-Backbone interact. energy: -0.159
local terms energy: -376.746552
where:
bonds (distance) C4'-P energy: -75.110
bonds (distance) P-C4' energy: -76.933
flat angles C4'-P-C4' energy: -75.335
flat angles P-C4'-P energy: -48.615
tors. eta vs tors. theta energy: -100.754
Dist. restrs. and SS energy: 7.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -933.624636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.624636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.893871 (E_RNA)
where:
Base-Base interactions energy: -620.454
where: short stacking energy: -261.119
Base-Backbone interact. energy: 5.718
local terms energy: -333.158270
where:
bonds (distance) C4'-P energy: -76.845
bonds (distance) P-C4' energy: -73.169
flat angles C4'-P-C4' energy: -80.737
flat angles P-C4'-P energy: -33.883
tors. eta vs tors. theta energy: -68.524
Dist. restrs. and SS energy: 14.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -916.856019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.856019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.254380 (E_RNA)
where:
Base-Base interactions energy: -582.107
where: short stacking energy: -247.973
Base-Backbone interact. energy: -0.781
local terms energy: -338.366945
where:
bonds (distance) C4'-P energy: -69.829
bonds (distance) P-C4' energy: -74.220
flat angles C4'-P-C4' energy: -74.124
flat angles P-C4'-P energy: -42.799
tors. eta vs tors. theta energy: -77.394
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -851.890029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.890029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.867104 (E_RNA)
where:
Base-Base interactions energy: -538.776
where: short stacking energy: -212.798
Base-Backbone interact. energy: 4.918
local terms energy: -319.008962
where:
bonds (distance) C4'-P energy: -67.755
bonds (distance) P-C4' energy: -76.255
flat angles C4'-P-C4' energy: -60.083
flat angles P-C4'-P energy: -50.227
tors. eta vs tors. theta energy: -64.689
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: 8, replica: 7
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -754.942263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.942263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.183353 (E_RNA)
where:
Base-Base interactions energy: -470.091
where: short stacking energy: -185.157
Base-Backbone interact. energy: 3.703
local terms energy: -291.795203
where:
bonds (distance) C4'-P energy: -79.202
bonds (distance) P-C4' energy: -64.817
flat angles C4'-P-C4' energy: -63.408
flat angles P-C4'-P energy: -42.375
tors. eta vs tors. theta energy: -41.993
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: 9, replica: 2
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -661.027030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.027030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.228270 (E_RNA)
where:
Base-Base interactions energy: -430.754
where: short stacking energy: -180.097
Base-Backbone interact. energy: 7.982
local terms energy: -249.456880
where:
bonds (distance) C4'-P energy: -55.728
bonds (distance) P-C4' energy: -59.798
flat angles C4'-P-C4' energy: -53.626
flat angles P-C4'-P energy: -43.426
tors. eta vs tors. theta energy: -36.880
Dist. restrs. and SS energy: 11.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -615.154879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.154879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.193467 (E_RNA)
where:
Base-Base interactions energy: -386.932
where: short stacking energy: -145.676
Base-Backbone interact. energy: 2.102
local terms energy: -246.363293
where:
bonds (distance) C4'-P energy: -58.827
bonds (distance) P-C4' energy: -61.645
flat angles C4'-P-C4' energy: -58.633
flat angles P-C4'-P energy: -44.372
tors. eta vs tors. theta energy: -22.887
Dist. restrs. and SS energy: 16.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1172.290690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.290690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.738031 (E_RNA)
where:
Base-Base interactions energy: -775.595
where: short stacking energy: -322.824
Base-Backbone interact. energy: -1.228
local terms energy: -395.914757
where:
bonds (distance) C4'-P energy: -76.183
bonds (distance) P-C4' energy: -66.004
flat angles C4'-P-C4' energy: -85.573
flat angles P-C4'-P energy: -61.052
tors. eta vs tors. theta energy: -107.103
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1122.948557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.948557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.414307 (E_RNA)
where:
Base-Base interactions energy: -742.568
where: short stacking energy: -315.677
Base-Backbone interact. energy: 1.083
local terms energy: -388.929301
where:
bonds (distance) C4'-P energy: -75.909
bonds (distance) P-C4' energy: -70.313
flat angles C4'-P-C4' energy: -80.008
flat angles P-C4'-P energy: -65.812
tors. eta vs tors. theta energy: -96.888
Dist. restrs. and SS energy: 7.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1072.039484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.039484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.998503 (E_RNA)
where:
Base-Base interactions energy: -698.174
where: short stacking energy: -286.713
Base-Backbone interact. energy: -1.959
local terms energy: -377.865503
where:
bonds (distance) C4'-P energy: -75.383
bonds (distance) P-C4' energy: -75.745
flat angles C4'-P-C4' energy: -85.870
flat angles P-C4'-P energy: -52.809
tors. eta vs tors. theta energy: -88.058
Dist. restrs. and SS energy: 5.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1012.637203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.637203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.324351 (E_RNA)
where:
Base-Base interactions energy: -647.440
where: short stacking energy: -269.156
Base-Backbone interact. energy: 0.740
local terms energy: -371.623817
where:
bonds (distance) C4'-P energy: -66.699
bonds (distance) P-C4' energy: -78.818
flat angles C4'-P-C4' energy: -81.363
flat angles P-C4'-P energy: -53.746
tors. eta vs tors. theta energy: -90.997
Dist. restrs. and SS energy: 5.687 (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: 8
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -997.887261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.887261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.837684 (E_RNA)
where:
Base-Base interactions energy: -661.881
where: short stacking energy: -258.667
Base-Backbone interact. energy: -0.426
local terms energy: -351.530879
where:
bonds (distance) C4'-P energy: -78.491
bonds (distance) P-C4' energy: -61.992
flat angles C4'-P-C4' energy: -69.336
flat angles P-C4'-P energy: -46.836
tors. eta vs tors. theta energy: -94.876
Dist. restrs. and SS energy: 15.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -909.366123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.366123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.626350 (E_RNA)
where:
Base-Base interactions energy: -581.321
where: short stacking energy: -249.754
Base-Backbone interact. energy: -0.303
local terms energy: -332.002342
where:
bonds (distance) C4'-P energy: -59.948
bonds (distance) P-C4' energy: -75.711
flat angles C4'-P-C4' energy: -76.105
flat angles P-C4'-P energy: -44.397
tors. eta vs tors. theta energy: -75.841
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -842.393623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.393623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.415576 (E_RNA)
where:
Base-Base interactions energy: -522.739
where: short stacking energy: -219.024
Base-Backbone interact. energy: -0.061
local terms energy: -320.615448
where:
bonds (distance) C4'-P energy: -67.974
bonds (distance) P-C4' energy: -61.192
flat angles C4'-P-C4' energy: -74.161
flat angles P-C4'-P energy: -53.258
tors. eta vs tors. theta energy: -64.032
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -787.152046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.152046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.325093 (E_RNA)
where:
Base-Base interactions energy: -507.340
where: short stacking energy: -212.680
Base-Backbone interact. energy: 0.351
local terms energy: -284.335500
where:
bonds (distance) C4'-P energy: -75.556
bonds (distance) P-C4' energy: -60.809
flat angles C4'-P-C4' energy: -64.803
flat angles P-C4'-P energy: -43.359
tors. eta vs tors. theta energy: -39.808
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: 9, replica: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -659.584150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.584150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.048353 (E_RNA)
where:
Base-Base interactions energy: -387.113
where: short stacking energy: -173.261
Base-Backbone interact. energy: -1.288
local terms energy: -277.647374
where:
bonds (distance) C4'-P energy: -53.079
bonds (distance) P-C4' energy: -65.178
flat angles C4'-P-C4' energy: -70.657
flat angles P-C4'-P energy: -39.073
tors. eta vs tors. theta energy: -49.659
Dist. restrs. and SS energy: 6.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -655.162991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.162991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.533287 (E_RNA)
where:
Base-Base interactions energy: -408.180
where: short stacking energy: -172.332
Base-Backbone interact. energy: 0.094
local terms energy: -262.447026
where:
bonds (distance) C4'-P energy: -72.755
bonds (distance) P-C4' energy: -72.220
flat angles C4'-P-C4' energy: -57.777
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -39.445
Dist. restrs. and SS energy: 15.370 (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: 1
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1135.553885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.553885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.279990 (E_RNA)
where:
Base-Base interactions energy: -754.331
where: short stacking energy: -326.954
Base-Backbone interact. energy: -1.699
local terms energy: -383.250029
where:
bonds (distance) C4'-P energy: -78.575
bonds (distance) P-C4' energy: -72.113
flat angles C4'-P-C4' energy: -76.700
flat angles P-C4'-P energy: -54.111
tors. eta vs tors. theta energy: -101.751
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: 2, replica: 4
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1148.790455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.790455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.894255 (E_RNA)
where:
Base-Base interactions energy: -770.111
where: short stacking energy: -300.337
Base-Backbone interact. energy: 0.533
local terms energy: -383.316193
where:
bonds (distance) C4'-P energy: -80.028
bonds (distance) P-C4' energy: -79.994
flat angles C4'-P-C4' energy: -77.073
flat angles P-C4'-P energy: -53.005
tors. eta vs tors. theta energy: -93.216
Dist. restrs. and SS energy: 4.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1081.871002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.871002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.298156 (E_RNA)
where:
Base-Base interactions energy: -709.802
where: short stacking energy: -293.220
Base-Backbone interact. energy: 3.076
local terms energy: -380.572305
where:
bonds (distance) C4'-P energy: -78.732
bonds (distance) P-C4' energy: -74.600
flat angles C4'-P-C4' energy: -78.585
flat angles P-C4'-P energy: -58.792
tors. eta vs tors. theta energy: -89.864
Dist. restrs. and SS energy: 5.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -943.704021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.704021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.414767 (E_RNA)
where:
Base-Base interactions energy: -598.817
where: short stacking energy: -239.739
Base-Backbone interact. energy: -0.868
local terms energy: -349.729267
where:
bonds (distance) C4'-P energy: -73.854
bonds (distance) P-C4' energy: -79.023
flat angles C4'-P-C4' energy: -76.737
flat angles P-C4'-P energy: -43.151
tors. eta vs tors. theta energy: -76.964
Dist. restrs. and SS energy: 5.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -963.062279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.062279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.743601 (E_RNA)
where:
Base-Base interactions energy: -617.331
where: short stacking energy: -284.693
Base-Backbone interact. energy: 0.169
local terms energy: -350.582426
where:
bonds (distance) C4'-P energy: -68.730
bonds (distance) P-C4' energy: -67.715
flat angles C4'-P-C4' energy: -78.529
flat angles P-C4'-P energy: -48.922
tors. eta vs tors. theta energy: -86.687
Dist. restrs. and SS energy: 4.681 (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: 8
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -926.112423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.128407 (E_RNA)
where:
Base-Base interactions energy: -616.029
where: short stacking energy: -257.608
Base-Backbone interact. energy: -0.863
local terms energy: -327.236167
where:
bonds (distance) C4'-P energy: -66.161
bonds (distance) P-C4' energy: -73.903
flat angles C4'-P-C4' energy: -68.983
flat angles P-C4'-P energy: -45.666
tors. eta vs tors. theta energy: -72.523
Dist. restrs. and SS energy: 18.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -876.084638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.084638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.956006 (E_RNA)
where:
Base-Base interactions energy: -561.824
where: short stacking energy: -232.292
Base-Backbone interact. energy: -0.041
local terms energy: -319.091372
where:
bonds (distance) C4'-P energy: -54.200
bonds (distance) P-C4' energy: -78.195
flat angles C4'-P-C4' energy: -83.585
flat angles P-C4'-P energy: -42.221
tors. eta vs tors. theta energy: -60.890
Dist. restrs. and SS energy: 4.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -789.688280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.688280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.245007 (E_RNA)
where:
Base-Base interactions energy: -500.586
where: short stacking energy: -195.046
Base-Backbone interact. energy: 1.162
local terms energy: -294.820865
where:
bonds (distance) C4'-P energy: -65.389
bonds (distance) P-C4' energy: -60.723
flat angles C4'-P-C4' energy: -76.133
flat angles P-C4'-P energy: -47.867
tors. eta vs tors. theta energy: -44.709
Dist. restrs. and SS energy: 4.557 (S_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: 22
Temperature: 1.300000
Total energy: -670.784363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.784363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.568102 (E_RNA)
where:
Base-Base interactions energy: -409.393
where: short stacking energy: -160.833
Base-Backbone interact. energy: -0.874
local terms energy: -263.300559
where:
bonds (distance) C4'-P energy: -65.599
bonds (distance) P-C4' energy: -54.848
flat angles C4'-P-C4' energy: -73.745
flat angles P-C4'-P energy: -40.264
tors. eta vs tors. theta energy: -28.845
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -646.382173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.382173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.878478 (E_RNA)
where:
Base-Base interactions energy: -413.527
where: short stacking energy: -149.333
Base-Backbone interact. energy: -1.245
local terms energy: -235.106470
where:
bonds (distance) C4'-P energy: -61.881
bonds (distance) P-C4' energy: -61.632
flat angles C4'-P-C4' energy: -54.196
flat angles P-C4'-P energy: -36.003
tors. eta vs tors. theta energy: -21.395
Dist. restrs. and SS energy: 3.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1144.517028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.517028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.644378 (E_RNA)
where:
Base-Base interactions energy: -765.597
where: short stacking energy: -327.560
Base-Backbone interact. energy: -0.742
local terms energy: -381.304804
where:
bonds (distance) C4'-P energy: -74.345
bonds (distance) P-C4' energy: -78.776
flat angles C4'-P-C4' energy: -79.195
flat angles P-C4'-P energy: -51.680
tors. eta vs tors. theta energy: -97.310
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1154.528980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.528980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.628810 (E_RNA)
where:
Base-Base interactions energy: -760.270
where: short stacking energy: -294.060
Base-Backbone interact. energy: -2.344
local terms energy: -397.015789
where:
bonds (distance) C4'-P energy: -77.704
bonds (distance) P-C4' energy: -81.098
flat angles C4'-P-C4' energy: -84.383
flat angles P-C4'-P energy: -53.066
tors. eta vs tors. theta energy: -100.765
Dist. restrs. and SS energy: 5.100 (S_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: 23
Temperature: 1.000000
Total energy: -1083.546111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.546111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.290434 (E_RNA)
where:
Base-Base interactions energy: -702.193
where: short stacking energy: -288.237
Base-Backbone interact. energy: -0.541
local terms energy: -387.556896
where:
bonds (distance) C4'-P energy: -80.479
bonds (distance) P-C4' energy: -85.831
flat angles C4'-P-C4' energy: -79.326
flat angles P-C4'-P energy: -49.141
tors. eta vs tors. theta energy: -92.779
Dist. restrs. and SS energy: 6.744 (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: 10
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -996.393145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.393145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.412649 (E_RNA)
where:
Base-Base interactions energy: -615.518
where: short stacking energy: -258.360
Base-Backbone interact. energy: -0.331
local terms energy: -385.564193
where:
bonds (distance) C4'-P energy: -80.406
bonds (distance) P-C4' energy: -80.191
flat angles C4'-P-C4' energy: -80.033
flat angles P-C4'-P energy: -51.369
tors. eta vs tors. theta energy: -93.565
Dist. restrs. and SS energy: 5.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -977.207381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.207381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.035180 (E_RNA)
where:
Base-Base interactions energy: -633.546
where: short stacking energy: -250.656
Base-Backbone interact. energy: 0.301
local terms energy: -349.790601
where:
bonds (distance) C4'-P energy: -66.056
bonds (distance) P-C4' energy: -71.994
flat angles C4'-P-C4' energy: -85.320
flat angles P-C4'-P energy: -47.019
tors. eta vs tors. theta energy: -79.402
Dist. restrs. and SS energy: 5.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -916.313742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.313742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.096503 (E_RNA)
where:
Base-Base interactions energy: -594.825
where: short stacking energy: -242.837
Base-Backbone interact. energy: -0.927
local terms energy: -337.345115
where:
bonds (distance) C4'-P energy: -67.144
bonds (distance) P-C4' energy: -63.198
flat angles C4'-P-C4' energy: -78.306
flat angles P-C4'-P energy: -55.100
tors. eta vs tors. theta energy: -73.596
Dist. restrs. and SS energy: 16.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -915.272253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.272253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.340929 (E_RNA)
where:
Base-Base interactions energy: -571.880
where: short stacking energy: -231.992
Base-Backbone interact. energy: -0.700
local terms energy: -346.760481
where:
bonds (distance) C4'-P energy: -68.671
bonds (distance) P-C4' energy: -76.306
flat angles C4'-P-C4' energy: -72.272
flat angles P-C4'-P energy: -51.410
tors. eta vs tors. theta energy: -78.101
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -805.816343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.816343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.629617 (E_RNA)
where:
Base-Base interactions energy: -513.799
where: short stacking energy: -211.219
Base-Backbone interact. energy: -0.444
local terms energy: -293.387207
where:
bonds (distance) C4'-P energy: -66.450
bonds (distance) P-C4' energy: -61.846
flat angles C4'-P-C4' energy: -64.009
flat angles P-C4'-P energy: -48.534
tors. eta vs tors. theta energy: -52.548
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: 9, replica: 5
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -671.241299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.241299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.641228 (E_RNA)
where:
Base-Base interactions energy: -425.295
where: short stacking energy: -177.229
Base-Backbone interact. energy: 1.123
local terms energy: -251.469568
where:
bonds (distance) C4'-P energy: -60.301
bonds (distance) P-C4' energy: -59.404
flat angles C4'-P-C4' energy: -71.812
flat angles P-C4'-P energy: -30.467
tors. eta vs tors. theta energy: -29.486
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -662.153475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.153475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.078796 (E_RNA)
where:
Base-Base interactions energy: -406.670
where: short stacking energy: -151.208
Base-Backbone interact. energy: 3.323
local terms energy: -265.731501
where:
bonds (distance) C4'-P energy: -69.894
bonds (distance) P-C4' energy: -60.906
flat angles C4'-P-C4' energy: -70.131
flat angles P-C4'-P energy: -30.217
tors. eta vs tors. theta energy: -34.584
Dist. restrs. and SS energy: 6.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1222.465922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.465922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.503672 (E_RNA)
where:
Base-Base interactions energy: -814.091
where: short stacking energy: -333.250
Base-Backbone interact. energy: -0.664
local terms energy: -411.749056
where:
bonds (distance) C4'-P energy: -71.446
bonds (distance) P-C4' energy: -84.863
flat angles C4'-P-C4' energy: -81.023
flat angles P-C4'-P energy: -60.668
tors. eta vs tors. theta energy: -113.749
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: 2, replica: 1
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1098.555437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.555437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.832158 (E_RNA)
where:
Base-Base interactions energy: -709.508
where: short stacking energy: -299.887
Base-Backbone interact. energy: 0.622
local terms energy: -390.946079
where:
bonds (distance) C4'-P energy: -78.396
bonds (distance) P-C4' energy: -82.714
flat angles C4'-P-C4' energy: -81.284
flat angles P-C4'-P energy: -51.824
tors. eta vs tors. theta energy: -96.727
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: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1053.340885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.340885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.019314 (E_RNA)
where:
Base-Base interactions energy: -697.509
where: short stacking energy: -260.507
Base-Backbone interact. energy: -0.752
local terms energy: -361.758879
where:
bonds (distance) C4'-P energy: -68.308
bonds (distance) P-C4' energy: -80.101
flat angles C4'-P-C4' energy: -88.039
flat angles P-C4'-P energy: -42.447
tors. eta vs tors. theta energy: -82.863
Dist. restrs. and SS energy: 6.678 (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: 10
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -959.381842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.381842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.515546 (E_RNA)
where:
Base-Base interactions energy: -615.224
where: short stacking energy: -264.553
Base-Backbone interact. energy: -0.147
local terms energy: -350.144622
where:
bonds (distance) C4'-P energy: -66.227
bonds (distance) P-C4' energy: -73.050
flat angles C4'-P-C4' energy: -78.979
flat angles P-C4'-P energy: -47.117
tors. eta vs tors. theta energy: -84.772
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: 5, replica: 9
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -957.768374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.768374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.452852 (E_RNA)
where:
Base-Base interactions energy: -601.692
where: short stacking energy: -261.818
Base-Backbone interact. energy: -2.334
local terms energy: -359.426637
where:
bonds (distance) C4'-P energy: -71.007
bonds (distance) P-C4' energy: -87.628
flat angles C4'-P-C4' energy: -72.757
flat angles P-C4'-P energy: -47.560
tors. eta vs tors. theta energy: -80.475
Dist. restrs. and SS energy: 5.684 (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: 8
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -922.223182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.223182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.675853 (E_RNA)
where:
Base-Base interactions energy: -603.563
where: short stacking energy: -263.477
Base-Backbone interact. energy: -0.489
local terms energy: -330.623839
where:
bonds (distance) C4'-P energy: -60.416
bonds (distance) P-C4' energy: -67.566
flat angles C4'-P-C4' energy: -76.716
flat angles P-C4'-P energy: -44.171
tors. eta vs tors. theta energy: -81.755
Dist. restrs. and SS energy: 12.453 (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: 6
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -905.634163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.634163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.955553 (E_RNA)
where:
Base-Base interactions energy: -597.876
where: short stacking energy: -239.912
Base-Backbone interact. energy: -0.732
local terms energy: -311.347893
where:
bonds (distance) C4'-P energy: -59.723
bonds (distance) P-C4' energy: -59.759
flat angles C4'-P-C4' energy: -67.747
flat angles P-C4'-P energy: -54.921
tors. eta vs tors. theta energy: -69.197
Dist. restrs. and SS energy: 4.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -812.610813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.610813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.824021 (E_RNA)
where:
Base-Base interactions energy: -509.401
where: short stacking energy: -225.386
Base-Backbone interact. energy: -0.720
local terms energy: -313.702852
where:
bonds (distance) C4'-P energy: -61.680
bonds (distance) P-C4' energy: -75.792
flat angles C4'-P-C4' energy: -75.981
flat angles P-C4'-P energy: -36.650
tors. eta vs tors. theta energy: -63.600
Dist. restrs. and SS energy: 11.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -665.379540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.379540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.233973 (E_RNA)
where:
Base-Base interactions energy: -395.674
where: short stacking energy: -162.510
Base-Backbone interact. energy: 0.681
local terms energy: -279.241824
where:
bonds (distance) C4'-P energy: -64.134
bonds (distance) P-C4' energy: -73.002
flat angles C4'-P-C4' energy: -69.656
flat angles P-C4'-P energy: -41.511
tors. eta vs tors. theta energy: -30.940
Dist. restrs. and SS energy: 8.854 (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: 2
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -660.629761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.629761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.358394 (E_RNA)
where:
Base-Base interactions energy: -425.532
where: short stacking energy: -163.873
Base-Backbone interact. energy: 3.498
local terms energy: -241.324963
where:
bonds (distance) C4'-P energy: -65.573
bonds (distance) P-C4' energy: -57.916
flat angles C4'-P-C4' energy: -54.539
flat angles P-C4'-P energy: -29.513
tors. eta vs tors. theta energy: -33.785
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: 1, replica: 4
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1228.324708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.324708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.355695 (E_RNA)
where:
Base-Base interactions energy: -820.608
where: short stacking energy: -352.544
Base-Backbone interact. energy: -1.370
local terms energy: -411.377175
where:
bonds (distance) C4'-P energy: -72.644
bonds (distance) P-C4' energy: -78.296
flat angles C4'-P-C4' energy: -91.439
flat angles P-C4'-P energy: -55.986
tors. eta vs tors. theta energy: -113.013
Dist. restrs. and SS energy: 5.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1100.271777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.837344 (E_RNA)
where:
Base-Base interactions energy: -715.380
where: short stacking energy: -278.337
Base-Backbone interact. energy: -5.309
local terms energy: -380.148419
where:
bonds (distance) C4'-P energy: -76.859
bonds (distance) P-C4' energy: -81.414
flat angles C4'-P-C4' energy: -69.459
flat angles P-C4'-P energy: -67.759
tors. eta vs tors. theta energy: -84.657
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1094.912985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.912985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.320427 (E_RNA)
where:
Base-Base interactions energy: -723.890
where: short stacking energy: -276.435
Base-Backbone interact. energy: -0.000
local terms energy: -375.430210
where:
bonds (distance) C4'-P energy: -82.383
bonds (distance) P-C4' energy: -72.788
flat angles C4'-P-C4' energy: -84.541
flat angles P-C4'-P energy: -43.395
tors. eta vs tors. theta energy: -92.322
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -981.762564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.762564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.923072 (E_RNA)
where:
Base-Base interactions energy: -634.532
where: short stacking energy: -279.266
Base-Backbone interact. energy: -2.955
local terms energy: -348.436210
where:
bonds (distance) C4'-P energy: -70.918
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -69.893
flat angles P-C4'-P energy: -56.840
tors. eta vs tors. theta energy: -81.098
Dist. restrs. and SS energy: 4.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -941.037763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.037763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.358671 (E_RNA)
where:
Base-Base interactions energy: -605.710
where: short stacking energy: -248.530
Base-Backbone interact. energy: -1.236
local terms energy: -342.412392
where:
bonds (distance) C4'-P energy: -71.881
bonds (distance) P-C4' energy: -70.492
flat angles C4'-P-C4' energy: -88.137
flat angles P-C4'-P energy: -33.449
tors. eta vs tors. theta energy: -78.454
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: 6, replica: 6
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -902.588016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.588016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.137264 (E_RNA)
where:
Base-Base interactions energy: -564.023
where: short stacking energy: -238.461
Base-Backbone interact. energy: -0.846
local terms energy: -341.268843
where:
bonds (distance) C4'-P energy: -69.224
bonds (distance) P-C4' energy: -65.789
flat angles C4'-P-C4' energy: -72.239
flat angles P-C4'-P energy: -62.076
tors. eta vs tors. theta energy: -71.942
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -875.374283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.374283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.141084 (E_RNA)
where:
Base-Base interactions energy: -565.941
where: short stacking energy: -242.991
Base-Backbone interact. energy: -0.347
local terms energy: -324.852960
where:
bonds (distance) C4'-P energy: -77.943
bonds (distance) P-C4' energy: -64.290
flat angles C4'-P-C4' energy: -71.974
flat angles P-C4'-P energy: -38.204
tors. eta vs tors. theta energy: -72.442
Dist. restrs. and SS energy: 15.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -849.545917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.545917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.617531 (E_RNA)
where:
Base-Base interactions energy: -525.930
where: short stacking energy: -205.167
Base-Backbone interact. energy: -0.613
local terms energy: -328.075003
where:
bonds (distance) C4'-P energy: -70.075
bonds (distance) P-C4' energy: -75.325
flat angles C4'-P-C4' energy: -68.366
flat angles P-C4'-P energy: -51.667
tors. eta vs tors. theta energy: -62.641
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -665.775927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.775927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.447665 (E_RNA)
where:
Base-Base interactions energy: -429.518
where: short stacking energy: -160.944
Base-Backbone interact. energy: -0.856
local terms energy: -239.073246
where:
bonds (distance) C4'-P energy: -66.256
bonds (distance) P-C4' energy: -68.559
flat angles C4'-P-C4' energy: -55.298
flat angles P-C4'-P energy: -32.094
tors. eta vs tors. theta energy: -16.866
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -666.824547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.824547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.904988 (E_RNA)
where:
Base-Base interactions energy: -415.203
where: short stacking energy: -173.339
Base-Backbone interact. energy: 2.755
local terms energy: -267.456697
where:
bonds (distance) C4'-P energy: -63.409
bonds (distance) P-C4' energy: -72.338
flat angles C4'-P-C4' energy: -58.917
flat angles P-C4'-P energy: -48.500
tors. eta vs tors. theta energy: -24.293
Dist. restrs. and SS energy: 13.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1210.956543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.956543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.922911 (E_RNA)
where:
Base-Base interactions energy: -802.567
where: short stacking energy: -315.956
Base-Backbone interact. energy: 0.138
local terms energy: -413.493676
where:
bonds (distance) C4'-P energy: -69.648
bonds (distance) P-C4' energy: -82.617
flat angles C4'-P-C4' energy: -86.029
flat angles P-C4'-P energy: -64.705
tors. eta vs tors. theta energy: -110.495
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: 2, replica: 1
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1138.502403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.502403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.349323 (E_RNA)
where:
Base-Base interactions energy: -757.332
where: short stacking energy: -294.409
Base-Backbone interact. energy: -4.299
local terms energy: -378.719050
where:
bonds (distance) C4'-P energy: -74.664
bonds (distance) P-C4' energy: -75.245
flat angles C4'-P-C4' energy: -78.557
flat angles P-C4'-P energy: -59.253
tors. eta vs tors. theta energy: -90.999
Dist. restrs. and SS energy: 1.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1081.009647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.009647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.416353 (E_RNA)
where:
Base-Base interactions energy: -721.723
where: short stacking energy: -298.506
Base-Backbone interact. energy: 1.287
local terms energy: -368.980028
where:
bonds (distance) C4'-P energy: -61.671
bonds (distance) P-C4' energy: -87.203
flat angles C4'-P-C4' energy: -76.736
flat angles P-C4'-P energy: -52.673
tors. eta vs tors. theta energy: -90.697
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: 4, replica: 9
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -999.746759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.746759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.230245 (E_RNA)
where:
Base-Base interactions energy: -619.200
where: short stacking energy: -271.495
Base-Backbone interact. energy: -0.964
local terms energy: -384.066701
where:
bonds (distance) C4'-P energy: -79.719
bonds (distance) P-C4' energy: -84.205
flat angles C4'-P-C4' energy: -77.236
flat angles P-C4'-P energy: -61.455
tors. eta vs tors. theta energy: -81.453
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: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -976.734427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.734427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.528550 (E_RNA)
where:
Base-Base interactions energy: -665.575
where: short stacking energy: -291.872
Base-Backbone interact. energy: 1.885
local terms energy: -318.838166
where:
bonds (distance) C4'-P energy: -50.542
bonds (distance) P-C4' energy: -70.555
flat angles C4'-P-C4' energy: -80.058
flat angles P-C4'-P energy: -30.201
tors. eta vs tors. theta energy: -87.483
Dist. restrs. and SS energy: 5.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -893.654429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.654429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.731055 (E_RNA)
where:
Base-Base interactions energy: -588.438
where: short stacking energy: -220.136
Base-Backbone interact. energy: 1.146
local terms energy: -311.439194
where:
bonds (distance) C4'-P energy: -66.781
bonds (distance) P-C4' energy: -57.668
flat angles C4'-P-C4' energy: -82.700
flat angles P-C4'-P energy: -48.280
tors. eta vs tors. theta energy: -56.010
Dist. restrs. and SS energy: 5.077 (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: 7
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -868.108065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.108065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.412028 (E_RNA)
where:
Base-Base interactions energy: -564.865
where: short stacking energy: -206.172
Base-Backbone interact. energy: 0.954
local terms energy: -308.500909
where:
bonds (distance) C4'-P energy: -61.063
bonds (distance) P-C4' energy: -76.971
flat angles C4'-P-C4' energy: -62.876
flat angles P-C4'-P energy: -48.331
tors. eta vs tors. theta energy: -59.259
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -806.289815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.289815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.836003 (E_RNA)
where:
Base-Base interactions energy: -497.087
where: short stacking energy: -205.000
Base-Backbone interact. energy: -1.756
local terms energy: -322.993058
where:
bonds (distance) C4'-P energy: -65.322
bonds (distance) P-C4' energy: -68.082
flat angles C4'-P-C4' energy: -75.281
flat angles P-C4'-P energy: -54.918
tors. eta vs tors. theta energy: -59.389
Dist. restrs. and SS energy: 15.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -698.833498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.833498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.938058 (E_RNA)
where:
Base-Base interactions energy: -432.778
where: short stacking energy: -184.308
Base-Backbone interact. energy: -0.058
local terms energy: -270.101657
where:
bonds (distance) C4'-P energy: -74.079
bonds (distance) P-C4' energy: -65.892
flat angles C4'-P-C4' energy: -50.085
flat angles P-C4'-P energy: -44.672
tors. eta vs tors. theta energy: -35.374
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -650.539970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.539970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.510862 (E_RNA)
where:
Base-Base interactions energy: -391.952
where: short stacking energy: -145.784
Base-Backbone interact. energy: -3.638
local terms energy: -256.920753
where:
bonds (distance) C4'-P energy: -57.887
bonds (distance) P-C4' energy: -72.328
flat angles C4'-P-C4' energy: -58.123
flat angles P-C4'-P energy: -37.105
tors. eta vs tors. theta energy: -31.477
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: 1, replica: 4
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1193.353036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.353036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.669113 (E_RNA)
where:
Base-Base interactions energy: -784.966
where: short stacking energy: -322.891
Base-Backbone interact. energy: -2.383
local terms energy: -411.319947
where:
bonds (distance) C4'-P energy: -82.051
bonds (distance) P-C4' energy: -85.236
flat angles C4'-P-C4' energy: -82.360
flat angles P-C4'-P energy: -56.005
tors. eta vs tors. theta energy: -105.667
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: 2, replica: 1
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1121.806997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.078054 (E_RNA)
where:
Base-Base interactions energy: -726.611
where: short stacking energy: -283.185
Base-Backbone interact. energy: -0.594
local terms energy: -395.872928
where:
bonds (distance) C4'-P energy: -79.037
bonds (distance) P-C4' energy: -85.710
flat angles C4'-P-C4' energy: -84.257
flat angles P-C4'-P energy: -57.948
tors. eta vs tors. theta energy: -88.920
Dist. restrs. and SS energy: 1.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1059.419624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.419624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.901926 (E_RNA)
where:
Base-Base interactions energy: -706.534
where: short stacking energy: -259.471
Base-Backbone interact. energy: 1.697
local terms energy: -361.064306
where:
bonds (distance) C4'-P energy: -66.343
bonds (distance) P-C4' energy: -68.601
flat angles C4'-P-C4' energy: -90.481
flat angles P-C4'-P energy: -60.821
tors. eta vs tors. theta energy: -74.818
Dist. restrs. and SS energy: 6.482 (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: 10
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1021.584552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.584552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.821404 (E_RNA)
where:
Base-Base interactions energy: -656.966
where: short stacking energy: -290.549
Base-Backbone interact. energy: -0.890
local terms energy: -369.965238
where:
bonds (distance) C4'-P energy: -69.489
bonds (distance) P-C4' energy: -73.285
flat angles C4'-P-C4' energy: -87.383
flat angles P-C4'-P energy: -49.904
tors. eta vs tors. theta energy: -89.905
Dist. restrs. and SS energy: 6.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -948.746669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.746669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.068503 (E_RNA)
where:
Base-Base interactions energy: -596.910
where: short stacking energy: -242.540
Base-Backbone interact. energy: 1.393
local terms energy: -358.551467
where:
bonds (distance) C4'-P energy: -73.077
bonds (distance) P-C4' energy: -70.601
flat angles C4'-P-C4' energy: -78.943
flat angles P-C4'-P energy: -55.543
tors. eta vs tors. theta energy: -80.389
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: 6, replica: 6
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -927.585847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.585847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.579317 (E_RNA)
where:
Base-Base interactions energy: -606.187
where: short stacking energy: -253.770
Base-Backbone interact. energy: 1.168
local terms energy: -325.560531
where:
bonds (distance) C4'-P energy: -61.426
bonds (distance) P-C4' energy: -73.720
flat angles C4'-P-C4' energy: -72.905
flat angles P-C4'-P energy: -39.018
tors. eta vs tors. theta energy: -78.491
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: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -883.596390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.596390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.196090 (E_RNA)
where:
Base-Base interactions energy: -569.664
where: short stacking energy: -244.016
Base-Backbone interact. energy: -0.138
local terms energy: -318.394448
where:
bonds (distance) C4'-P energy: -75.231
bonds (distance) P-C4' energy: -57.248
flat angles C4'-P-C4' energy: -67.074
flat angles P-C4'-P energy: -43.884
tors. eta vs tors. theta energy: -74.958
Dist. restrs. and SS energy: 4.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -844.112706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.694864 (E_RNA)
where:
Base-Base interactions energy: -571.086
where: short stacking energy: -205.171
Base-Backbone interact. energy: 2.163
local terms energy: -288.771316
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -61.103
flat angles C4'-P-C4' energy: -66.121
flat angles P-C4'-P energy: -35.200
tors. eta vs tors. theta energy: -63.500
Dist. restrs. and SS energy: 13.582 (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: 2
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -716.094028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.094028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.679713 (E_RNA)
where:
Base-Base interactions energy: -437.956
where: short stacking energy: -184.623
Base-Backbone interact. energy: 0.989
local terms energy: -281.712475
where:
bonds (distance) C4'-P energy: -73.987
bonds (distance) P-C4' energy: -61.841
flat angles C4'-P-C4' energy: -70.515
flat angles P-C4'-P energy: -37.896
tors. eta vs tors. theta energy: -37.473
Dist. restrs. and SS energy: 2.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -638.772573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.772573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.782656 (E_RNA)
where:
Base-Base interactions energy: -375.460
where: short stacking energy: -150.729
Base-Backbone interact. energy: -4.117
local terms energy: -265.205826
where:
bonds (distance) C4'-P energy: -58.173
bonds (distance) P-C4' energy: -78.947
flat angles C4'-P-C4' energy: -55.513
flat angles P-C4'-P energy: -51.256
tors. eta vs tors. theta energy: -21.316
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: 1, replica: 4
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1198.207324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.207324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.349613 (E_RNA)
where:
Base-Base interactions energy: -803.948
where: short stacking energy: -331.608
Base-Backbone interact. energy: -1.040
local terms energy: -397.361276
where:
bonds (distance) C4'-P energy: -72.174
bonds (distance) P-C4' energy: -68.793
flat angles C4'-P-C4' energy: -85.852
flat angles P-C4'-P energy: -65.601
tors. eta vs tors. theta energy: -104.942
Dist. restrs. and SS energy: 4.142 (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: 1
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1134.145023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.145023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.372651 (E_RNA)
where:
Base-Base interactions energy: -750.445
where: short stacking energy: -292.323
Base-Backbone interact. energy: 0.472
local terms energy: -384.400074
where:
bonds (distance) C4'-P energy: -73.704
bonds (distance) P-C4' energy: -76.203
flat angles C4'-P-C4' energy: -80.710
flat angles P-C4'-P energy: -62.792
tors. eta vs tors. theta energy: -90.991
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1063.118752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.118752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.582486 (E_RNA)
where:
Base-Base interactions energy: -723.850
where: short stacking energy: -277.035
Base-Backbone interact. energy: -0.460
local terms energy: -344.272721
where:
bonds (distance) C4'-P energy: -61.500
bonds (distance) P-C4' energy: -78.044
flat angles C4'-P-C4' energy: -80.319
flat angles P-C4'-P energy: -49.910
tors. eta vs tors. theta energy: -74.500
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: 4, replica: 10
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1029.844468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.844468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.736049 (E_RNA)
where:
Base-Base interactions energy: -660.509
where: short stacking energy: -282.245
Base-Backbone interact. energy: -2.265
local terms energy: -370.962650
where:
bonds (distance) C4'-P energy: -72.045
bonds (distance) P-C4' energy: -79.138
flat angles C4'-P-C4' energy: -83.209
flat angles P-C4'-P energy: -41.204
tors. eta vs tors. theta energy: -95.367
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -957.106452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.106452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.470920 (E_RNA)
where:
Base-Base interactions energy: -629.765
where: short stacking energy: -253.971
Base-Backbone interact. energy: -1.397
local terms energy: -330.309301
where:
bonds (distance) C4'-P energy: -70.293
bonds (distance) P-C4' energy: -79.099
flat angles C4'-P-C4' energy: -71.442
flat angles P-C4'-P energy: -42.284
tors. eta vs tors. theta energy: -67.191
Dist. restrs. and SS energy: 4.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -936.185353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.185353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.438998 (E_RNA)
where:
Base-Base interactions energy: -580.505
where: short stacking energy: -267.167
Base-Backbone interact. energy: -1.226
local terms energy: -358.707398
where:
bonds (distance) C4'-P energy: -81.021
bonds (distance) P-C4' energy: -67.140
flat angles C4'-P-C4' energy: -80.513
flat angles P-C4'-P energy: -48.985
tors. eta vs tors. theta energy: -81.049
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: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -887.192707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.261272 (E_RNA)
where:
Base-Base interactions energy: -557.999
where: short stacking energy: -244.203
Base-Backbone interact. energy: 0.853
local terms energy: -335.114736
where:
bonds (distance) C4'-P energy: -73.596
bonds (distance) P-C4' energy: -79.233
flat angles C4'-P-C4' energy: -62.251
flat angles P-C4'-P energy: -46.641
tors. eta vs tors. theta energy: -73.393
Dist. restrs. and SS energy: 5.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -802.295929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.295929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.470119 (E_RNA)
where:
Base-Base interactions energy: -497.483
where: short stacking energy: -205.199
Base-Backbone interact. energy: -2.753
local terms energy: -314.233596
where:
bonds (distance) C4'-P energy: -64.301
bonds (distance) P-C4' energy: -78.249
flat angles C4'-P-C4' energy: -69.175
flat angles P-C4'-P energy: -49.144
tors. eta vs tors. theta energy: -53.365
Dist. restrs. and SS energy: 12.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -686.026055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.026055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.563040 (E_RNA)
where:
Base-Base interactions energy: -424.876
where: short stacking energy: -155.544
Base-Backbone interact. energy: -1.374
local terms energy: -268.313264
where:
bonds (distance) C4'-P energy: -61.507
bonds (distance) P-C4' energy: -65.727
flat angles C4'-P-C4' energy: -73.386
flat angles P-C4'-P energy: -38.971
tors. eta vs tors. theta energy: -28.722
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: 5
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -633.444063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.444063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.183427 (E_RNA)
where:
Base-Base interactions energy: -385.253
where: short stacking energy: -169.544
Base-Backbone interact. energy: -1.065
local terms energy: -253.865445
where:
bonds (distance) C4'-P energy: -62.921
bonds (distance) P-C4' energy: -58.785
flat angles C4'-P-C4' energy: -72.055
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -40.672
Dist. restrs. and SS energy: 6.739 (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: 4
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1215.316496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.316496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.164156 (E_RNA)
where:
Base-Base interactions energy: -815.456
where: short stacking energy: -344.872
Base-Backbone interact. energy: -0.493
local terms energy: -406.215516
where:
bonds (distance) C4'-P energy: -77.825
bonds (distance) P-C4' energy: -92.116
flat angles C4'-P-C4' energy: -80.606
flat angles P-C4'-P energy: -44.574
tors. eta vs tors. theta energy: -111.095
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: 2, replica: 1
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1105.625710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.625710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.293116 (E_RNA)
where:
Base-Base interactions energy: -722.000
where: short stacking energy: -289.328
Base-Backbone interact. energy: 0.200
local terms energy: -384.493365
where:
bonds (distance) C4'-P energy: -81.659
bonds (distance) P-C4' energy: -90.764
flat angles C4'-P-C4' energy: -81.652
flat angles P-C4'-P energy: -41.680
tors. eta vs tors. theta energy: -88.738
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1100.149196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.149196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.999436 (E_RNA)
where:
Base-Base interactions energy: -733.269
where: short stacking energy: -287.511
Base-Backbone interact. energy: 3.037
local terms energy: -374.767283
where:
bonds (distance) C4'-P energy: -81.575
bonds (distance) P-C4' energy: -72.757
flat angles C4'-P-C4' energy: -77.401
flat angles P-C4'-P energy: -49.310
tors. eta vs tors. theta energy: -93.724
Dist. restrs. and SS energy: 4.850 (S_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: 29
Temperature: 1.050000
Total energy: -1006.331226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.331226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.897404 (E_RNA)
where:
Base-Base interactions energy: -654.428
where: short stacking energy: -269.099
Base-Backbone interact. energy: -0.695
local terms energy: -354.773704
where:
bonds (distance) C4'-P energy: -82.000
bonds (distance) P-C4' energy: -69.300
flat angles C4'-P-C4' energy: -78.263
flat angles P-C4'-P energy: -42.628
tors. eta vs tors. theta energy: -82.583
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -913.566645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.566645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.355766 (E_RNA)
where:
Base-Base interactions energy: -606.013
where: short stacking energy: -254.518
Base-Backbone interact. energy: -0.265
local terms energy: -314.077836
where:
bonds (distance) C4'-P energy: -70.008
bonds (distance) P-C4' energy: -63.520
flat angles C4'-P-C4' energy: -65.371
flat angles P-C4'-P energy: -45.646
tors. eta vs tors. theta energy: -69.533
Dist. restrs. and SS energy: 6.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -928.356458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.356458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.125729 (E_RNA)
where:
Base-Base interactions energy: -587.310
where: short stacking energy: -245.559
Base-Backbone interact. energy: -0.880
local terms energy: -344.936112
where:
bonds (distance) C4'-P energy: -76.427
bonds (distance) P-C4' energy: -69.987
flat angles C4'-P-C4' energy: -73.305
flat angles P-C4'-P energy: -43.580
tors. eta vs tors. theta energy: -81.638
Dist. restrs. and SS energy: 4.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -883.295034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.295034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.824929 (E_RNA)
where:
Base-Base interactions energy: -569.756
where: short stacking energy: -228.367
Base-Backbone interact. energy: 2.944
local terms energy: -321.012923
where:
bonds (distance) C4'-P energy: -73.826
bonds (distance) P-C4' energy: -59.807
flat angles C4'-P-C4' energy: -83.179
flat angles P-C4'-P energy: -38.634
tors. eta vs tors. theta energy: -65.568
Dist. restrs. and SS energy: 4.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -826.198826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.198826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.888406 (E_RNA)
where:
Base-Base interactions energy: -517.338
where: short stacking energy: -212.145
Base-Backbone interact. energy: -1.987
local terms energy: -323.562600
where:
bonds (distance) C4'-P energy: -65.400
bonds (distance) P-C4' energy: -73.615
flat angles C4'-P-C4' energy: -68.749
flat angles P-C4'-P energy: -45.532
tors. eta vs tors. theta energy: -70.266
Dist. restrs. and SS energy: 16.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -675.026110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.026110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.436500 (E_RNA)
where:
Base-Base interactions energy: -432.125
where: short stacking energy: -173.366
Base-Backbone interact. energy: 0.670
local terms energy: -254.981637
where:
bonds (distance) C4'-P energy: -51.910
bonds (distance) P-C4' energy: -67.657
flat angles C4'-P-C4' energy: -65.931
flat angles P-C4'-P energy: -34.495
tors. eta vs tors. theta energy: -34.989
Dist. restrs. and SS energy: 11.410 (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: 5
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -595.580974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.580974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.863670 (E_RNA)
where:
Base-Base interactions energy: -364.626
where: short stacking energy: -154.674
Base-Backbone interact. energy: 2.670
local terms energy: -248.907896
where:
bonds (distance) C4'-P energy: -55.889
bonds (distance) P-C4' energy: -72.861
flat angles C4'-P-C4' energy: -57.906
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -39.892
Dist. restrs. and SS energy: 15.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1211.151031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.151031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.583851 (E_RNA)
where:
Base-Base interactions energy: -815.485
where: short stacking energy: -338.234
Base-Backbone interact. energy: -1.209
local terms energy: -399.890543
where:
bonds (distance) C4'-P energy: -70.080
bonds (distance) P-C4' energy: -73.762
flat angles C4'-P-C4' energy: -90.573
flat angles P-C4'-P energy: -61.130
tors. eta vs tors. theta energy: -104.345
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1125.107711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.107711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.987288 (E_RNA)
where:
Base-Base interactions energy: -731.707
where: short stacking energy: -316.556
Base-Backbone interact. energy: -2.056
local terms energy: -393.224280
where:
bonds (distance) C4'-P energy: -70.202
bonds (distance) P-C4' energy: -75.258
flat angles C4'-P-C4' energy: -92.153
flat angles P-C4'-P energy: -55.388
tors. eta vs tors. theta energy: -100.223
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: 3
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1112.737843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.737843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.660237 (E_RNA)
where:
Base-Base interactions energy: -734.648
where: short stacking energy: -311.219
Base-Backbone interact. energy: -1.782
local terms energy: -381.230056
where:
bonds (distance) C4'-P energy: -83.474
bonds (distance) P-C4' energy: -81.074
flat angles C4'-P-C4' energy: -68.368
flat angles P-C4'-P energy: -58.730
tors. eta vs tors. theta energy: -89.584
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: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -989.357136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.357136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.344714 (E_RNA)
where:
Base-Base interactions energy: -636.925
where: short stacking energy: -274.462
Base-Backbone interact. energy: 0.793
local terms energy: -358.212642
where:
bonds (distance) C4'-P energy: -71.028
bonds (distance) P-C4' energy: -72.040
flat angles C4'-P-C4' energy: -71.927
flat angles P-C4'-P energy: -52.351
tors. eta vs tors. theta energy: -90.867
Dist. restrs. and SS energy: 4.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -957.962265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.962265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.841167 (E_RNA)
where:
Base-Base interactions energy: -635.379
where: short stacking energy: -249.972
Base-Backbone interact. energy: 2.645
local terms energy: -331.107108
where:
bonds (distance) C4'-P energy: -70.750
bonds (distance) P-C4' energy: -67.711
flat angles C4'-P-C4' energy: -65.422
flat angles P-C4'-P energy: -49.010
tors. eta vs tors. theta energy: -78.215
Dist. restrs. and SS energy: 5.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -924.318344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.318344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.794977 (E_RNA)
where:
Base-Base interactions energy: -591.263
where: short stacking energy: -255.085
Base-Backbone interact. energy: -3.700
local terms energy: -333.832507
where:
bonds (distance) C4'-P energy: -68.761
bonds (distance) P-C4' energy: -59.389
flat angles C4'-P-C4' energy: -67.398
flat angles P-C4'-P energy: -56.403
tors. eta vs tors. theta energy: -81.882
Dist. restrs. and SS energy: 4.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -878.137706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.137706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.016666 (E_RNA)
where:
Base-Base interactions energy: -552.741
where: short stacking energy: -251.034
Base-Backbone interact. energy: -2.161
local terms energy: -326.114972
where:
bonds (distance) C4'-P energy: -51.981
bonds (distance) P-C4' energy: -70.218
flat angles C4'-P-C4' energy: -82.312
flat angles P-C4'-P energy: -38.727
tors. eta vs tors. theta energy: -82.877
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: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -800.901221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.154365 (E_RNA)
where:
Base-Base interactions energy: -539.704
where: short stacking energy: -216.141
Base-Backbone interact. energy: -1.360
local terms energy: -274.089960
where:
bonds (distance) C4'-P energy: -50.062
bonds (distance) P-C4' energy: -70.650
flat angles C4'-P-C4' energy: -64.062
flat angles P-C4'-P energy: -36.085
tors. eta vs tors. theta energy: -53.231
Dist. restrs. and SS energy: 14.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -741.943649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.943649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.691847 (E_RNA)
where:
Base-Base interactions energy: -475.947
where: short stacking energy: -199.035
Base-Backbone interact. energy: 3.913
local terms energy: -271.657712
where:
bonds (distance) C4'-P energy: -54.101
bonds (distance) P-C4' energy: -59.489
flat angles C4'-P-C4' energy: -67.893
flat angles P-C4'-P energy: -40.335
tors. eta vs tors. theta energy: -49.839
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -590.330565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.330565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.758592 (E_RNA)
where:
Base-Base interactions energy: -351.660
where: short stacking energy: -139.495
Base-Backbone interact. energy: 5.092
local terms energy: -264.191244
where:
bonds (distance) C4'-P energy: -65.531
bonds (distance) P-C4' energy: -56.910
flat angles C4'-P-C4' energy: -74.872
flat angles P-C4'-P energy: -39.985
tors. eta vs tors. theta energy: -26.894
Dist. restrs. and SS energy: 20.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1198.300834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.300834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.660159 (E_RNA)
where:
Base-Base interactions energy: -780.624
where: short stacking energy: -323.326
Base-Backbone interact. energy: -0.507
local terms energy: -422.529334
where:
bonds (distance) C4'-P energy: -85.133
bonds (distance) P-C4' energy: -80.974
flat angles C4'-P-C4' energy: -91.404
flat angles P-C4'-P energy: -57.124
tors. eta vs tors. theta energy: -107.895
Dist. restrs. and SS energy: 5.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1131.241160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.241160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.171014 (E_RNA)
where:
Base-Base interactions energy: -753.352
where: short stacking energy: -308.512
Base-Backbone interact. energy: 1.149
local terms energy: -383.968034
where:
bonds (distance) C4'-P energy: -75.406
bonds (distance) P-C4' energy: -82.398
flat angles C4'-P-C4' energy: -78.189
flat angles P-C4'-P energy: -56.721
tors. eta vs tors. theta energy: -91.255
Dist. restrs. and SS energy: 4.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1096.250845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.250845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.476809 (E_RNA)
where:
Base-Base interactions energy: -707.622
where: short stacking energy: -302.891
Base-Backbone interact. energy: 0.775
local terms energy: -390.629884
where:
bonds (distance) C4'-P energy: -74.781
bonds (distance) P-C4' energy: -74.809
flat angles C4'-P-C4' energy: -85.298
flat angles P-C4'-P energy: -60.108
tors. eta vs tors. theta energy: -95.634
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: 9
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1014.323664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.323664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.088041 (E_RNA)
where:
Base-Base interactions energy: -645.221
where: short stacking energy: -286.672
Base-Backbone interact. energy: 0.041
local terms energy: -372.908056
where:
bonds (distance) C4'-P energy: -77.295
bonds (distance) P-C4' energy: -85.337
flat angles C4'-P-C4' energy: -77.445
flat angles P-C4'-P energy: -48.971
tors. eta vs tors. theta energy: -83.860
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: 5, replica: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -947.600884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.600884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.616472 (E_RNA)
where:
Base-Base interactions energy: -591.964
where: short stacking energy: -268.294
Base-Backbone interact. energy: 0.467
local terms energy: -361.120221
where:
bonds (distance) C4'-P energy: -68.671
bonds (distance) P-C4' energy: -72.784
flat angles C4'-P-C4' energy: -84.640
flat angles P-C4'-P energy: -55.337
tors. eta vs tors. theta energy: -79.688
Dist. restrs. and SS energy: 5.016 (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: 31
Temperature: 1.150000
Total energy: -917.169615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.169615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.935017 (E_RNA)
where:
Base-Base interactions energy: -589.429
where: short stacking energy: -254.021
Base-Backbone interact. energy: -1.348
local terms energy: -330.158319
where:
bonds (distance) C4'-P energy: -71.493
bonds (distance) P-C4' energy: -75.068
flat angles C4'-P-C4' energy: -81.578
flat angles P-C4'-P energy: -33.182
tors. eta vs tors. theta energy: -68.837
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: 7, replica: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -868.731651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.731651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.589185 (E_RNA)
where:
Base-Base interactions energy: -537.838
where: short stacking energy: -213.209
Base-Backbone interact. energy: -1.587
local terms energy: -334.163859
where:
bonds (distance) C4'-P energy: -72.574
bonds (distance) P-C4' energy: -73.147
flat angles C4'-P-C4' energy: -84.915
flat angles P-C4'-P energy: -49.401
tors. eta vs tors. theta energy: -54.127
Dist. restrs. and SS energy: 4.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -784.992941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.992941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.173691 (E_RNA)
where:
Base-Base interactions energy: -501.325
where: short stacking energy: -203.608
Base-Backbone interact. energy: -0.935
local terms energy: -287.913637
where:
bonds (distance) C4'-P energy: -57.863
bonds (distance) P-C4' energy: -74.045
flat angles C4'-P-C4' energy: -66.521
flat angles P-C4'-P energy: -36.814
tors. eta vs tors. theta energy: -52.669
Dist. restrs. and SS energy: 5.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -735.477709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.477709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.875541 (E_RNA)
where:
Base-Base interactions energy: -476.716
where: short stacking energy: -187.841
Base-Backbone interact. energy: -0.363
local terms energy: -276.795781
where:
bonds (distance) C4'-P energy: -61.095
bonds (distance) P-C4' energy: -56.586
flat angles C4'-P-C4' energy: -63.400
flat angles P-C4'-P energy: -49.081
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 18.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -629.530634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.530634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.307373 (E_RNA)
where:
Base-Base interactions energy: -377.462
where: short stacking energy: -171.676
Base-Backbone interact. energy: 0.847
local terms energy: -266.692132
where:
bonds (distance) C4'-P energy: -76.327
bonds (distance) P-C4' energy: -66.448
flat angles C4'-P-C4' energy: -49.832
flat angles P-C4'-P energy: -40.184
tors. eta vs tors. theta energy: -33.901
Dist. restrs. and SS energy: 13.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1203.811479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.811479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.131874 (E_RNA)
where:
Base-Base interactions energy: -800.225
where: short stacking energy: -325.269
Base-Backbone interact. energy: -2.063
local terms energy: -405.844062
where:
bonds (distance) C4'-P energy: -81.997
bonds (distance) P-C4' energy: -72.420
flat angles C4'-P-C4' energy: -87.858
flat angles P-C4'-P energy: -56.620
tors. eta vs tors. theta energy: -106.948
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: 2, replica: 3
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1130.635232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.635232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.282834 (E_RNA)
where:
Base-Base interactions energy: -737.218
where: short stacking energy: -307.367
Base-Backbone interact. energy: -1.970
local terms energy: -396.094785
where:
bonds (distance) C4'-P energy: -77.675
bonds (distance) P-C4' energy: -81.968
flat angles C4'-P-C4' energy: -84.602
flat angles P-C4'-P energy: -55.011
tors. eta vs tors. theta energy: -96.838
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1095.727296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.727296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.139559 (E_RNA)
where:
Base-Base interactions energy: -724.051
where: short stacking energy: -316.085
Base-Backbone interact. energy: -3.329
local terms energy: -369.759698
where:
bonds (distance) C4'-P energy: -83.158
bonds (distance) P-C4' energy: -71.214
flat angles C4'-P-C4' energy: -76.144
flat angles P-C4'-P energy: -40.986
tors. eta vs tors. theta energy: -98.258
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: 9
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1017.450909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.450909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.166495 (E_RNA)
where:
Base-Base interactions energy: -679.882
where: short stacking energy: -283.257
Base-Backbone interact. energy: -1.421
local terms energy: -339.863715
where:
bonds (distance) C4'-P energy: -69.071
bonds (distance) P-C4' energy: -65.948
flat angles C4'-P-C4' energy: -77.472
flat angles P-C4'-P energy: -50.250
tors. eta vs tors. theta energy: -77.123
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: 5, replica: 10
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -959.637790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.637790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.209245 (E_RNA)
where:
Base-Base interactions energy: -608.620
where: short stacking energy: -279.136
Base-Backbone interact. energy: -1.416
local terms energy: -355.173148
where:
bonds (distance) C4'-P energy: -72.825
bonds (distance) P-C4' energy: -68.555
flat angles C4'-P-C4' energy: -84.751
flat angles P-C4'-P energy: -48.946
tors. eta vs tors. theta energy: -80.097
Dist. restrs. and SS energy: 5.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -934.496914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.496914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.174579 (E_RNA)
where:
Base-Base interactions energy: -604.273
where: short stacking energy: -229.315
Base-Backbone interact. energy: 2.476
local terms energy: -338.377065
where:
bonds (distance) C4'-P energy: -76.731
bonds (distance) P-C4' energy: -74.867
flat angles C4'-P-C4' energy: -71.678
flat angles P-C4'-P energy: -48.930
tors. eta vs tors. theta energy: -66.171
Dist. restrs. and SS energy: 5.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -862.902837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.902837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.766176 (E_RNA)
where:
Base-Base interactions energy: -542.100
where: short stacking energy: -227.417
Base-Backbone interact. energy: 0.831
local terms energy: -326.497223
where:
bonds (distance) C4'-P energy: -65.812
bonds (distance) P-C4' energy: -69.131
flat angles C4'-P-C4' energy: -79.924
flat angles P-C4'-P energy: -47.064
tors. eta vs tors. theta energy: -64.566
Dist. restrs. and SS energy: 4.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -763.884426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.884426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.170754 (E_RNA)
where:
Base-Base interactions energy: -475.074
where: short stacking energy: -181.463
Base-Backbone interact. energy: -3.096
local terms energy: -288.000942
where:
bonds (distance) C4'-P energy: -63.429
bonds (distance) P-C4' energy: -62.837
flat angles C4'-P-C4' energy: -72.180
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -41.814
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -726.601050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.601050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.245374 (E_RNA)
where:
Base-Base interactions energy: -468.995
where: short stacking energy: -206.040
Base-Backbone interact. energy: -2.407
local terms energy: -269.843828
where:
bonds (distance) C4'-P energy: -58.794
bonds (distance) P-C4' energy: -67.353
flat angles C4'-P-C4' energy: -57.034
flat angles P-C4'-P energy: -36.411
tors. eta vs tors. theta energy: -50.252
Dist. restrs. and SS energy: 14.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -616.817675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.817675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.855007 (E_RNA)
where:
Base-Base interactions energy: -367.328
where: short stacking energy: -158.427
Base-Backbone interact. energy: -0.271
local terms energy: -258.256099
where:
bonds (distance) C4'-P energy: -59.886
bonds (distance) P-C4' energy: -76.537
flat angles C4'-P-C4' energy: -59.427
flat angles P-C4'-P energy: -32.353
tors. eta vs tors. theta energy: -30.054
Dist. restrs. and SS energy: 9.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1195.376523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.376523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.008617 (E_RNA)
where:
Base-Base interactions energy: -790.129
where: short stacking energy: -336.881
Base-Backbone interact. energy: -3.136
local terms energy: -406.744367
where:
bonds (distance) C4'-P energy: -74.047
bonds (distance) P-C4' energy: -79.423
flat angles C4'-P-C4' energy: -86.063
flat angles P-C4'-P energy: -58.701
tors. eta vs tors. theta energy: -108.511
Dist. restrs. and SS energy: 4.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1130.376846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.376846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.670567 (E_RNA)
where:
Base-Base interactions energy: -742.642
where: short stacking energy: -274.977
Base-Backbone interact. energy: -2.496
local terms energy: -390.532711
where:
bonds (distance) C4'-P energy: -67.058
bonds (distance) P-C4' energy: -82.599
flat angles C4'-P-C4' energy: -96.372
flat angles P-C4'-P energy: -54.081
tors. eta vs tors. theta energy: -90.422
Dist. restrs. and SS energy: 5.294 (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: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1088.160234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.160234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.128770 (E_RNA)
where:
Base-Base interactions energy: -720.137
where: short stacking energy: -302.519
Base-Backbone interact. energy: 5.104
local terms energy: -375.095602
where:
bonds (distance) C4'-P energy: -68.045
bonds (distance) P-C4' energy: -79.183
flat angles C4'-P-C4' energy: -84.220
flat angles P-C4'-P energy: -48.392
tors. eta vs tors. theta energy: -95.255
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1005.036648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.036648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.503279 (E_RNA)
where:
Base-Base interactions energy: -652.216
where: short stacking energy: -276.694
Base-Backbone interact. energy: -1.059
local terms energy: -356.228412
where:
bonds (distance) C4'-P energy: -70.711
bonds (distance) P-C4' energy: -77.515
flat angles C4'-P-C4' energy: -82.725
flat angles P-C4'-P energy: -44.967
tors. eta vs tors. theta energy: -80.311
Dist. restrs. and SS energy: 4.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -942.751092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.751092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.510054 (E_RNA)
where:
Base-Base interactions energy: -588.539
where: short stacking energy: -258.408
Base-Backbone interact. energy: 1.843
local terms energy: -360.814207
where:
bonds (distance) C4'-P energy: -72.621
bonds (distance) P-C4' energy: -81.287
flat angles C4'-P-C4' energy: -76.557
flat angles P-C4'-P energy: -56.559
tors. eta vs tors. theta energy: -73.790
Dist. restrs. and SS energy: 4.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -932.188411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.188411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.676003 (E_RNA)
where:
Base-Base interactions energy: -608.786
where: short stacking energy: -236.020
Base-Backbone interact. energy: -0.859
local terms energy: -328.030979
where:
bonds (distance) C4'-P energy: -61.784
bonds (distance) P-C4' energy: -78.799
flat angles C4'-P-C4' energy: -79.040
flat angles P-C4'-P energy: -44.473
tors. eta vs tors. theta energy: -63.934
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: 7
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -846.158724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.158724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.790879 (E_RNA)
where:
Base-Base interactions energy: -546.144
where: short stacking energy: -227.045
Base-Backbone interact. energy: -1.402
local terms energy: -304.244799
where:
bonds (distance) C4'-P energy: -67.086
bonds (distance) P-C4' energy: -59.924
flat angles C4'-P-C4' energy: -77.916
flat angles P-C4'-P energy: -35.860
tors. eta vs tors. theta energy: -63.459
Dist. restrs. and SS energy: 5.632 (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: 2
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -786.086489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.086489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.777380 (E_RNA)
where:
Base-Base interactions energy: -503.603
where: short stacking energy: -208.945
Base-Backbone interact. energy: -1.761
local terms energy: -281.413110
where:
bonds (distance) C4'-P energy: -58.843
bonds (distance) P-C4' energy: -60.961
flat angles C4'-P-C4' energy: -64.983
flat angles P-C4'-P energy: -42.993
tors. eta vs tors. theta energy: -53.634
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: 9, replica: 8
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -757.096850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.096850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.149583 (E_RNA)
where:
Base-Base interactions energy: -492.745
where: short stacking energy: -214.368
Base-Backbone interact. energy: 0.707
local terms energy: -284.111825
where:
bonds (distance) C4'-P energy: -52.492
bonds (distance) P-C4' energy: -71.109
flat angles C4'-P-C4' energy: -66.576
flat angles P-C4'-P energy: -37.559
tors. eta vs tors. theta energy: -56.375
Dist. restrs. and SS energy: 19.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -617.382663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.382663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.573723 (E_RNA)
where:
Base-Base interactions energy: -367.648
where: short stacking energy: -161.050
Base-Backbone interact. energy: -0.717
local terms energy: -263.208725
where:
bonds (distance) C4'-P energy: -66.502
bonds (distance) P-C4' energy: -69.384
flat angles C4'-P-C4' energy: -53.548
flat angles P-C4'-P energy: -48.449
tors. eta vs tors. theta energy: -25.325
Dist. restrs. and SS energy: 14.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1187.189758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.189758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.947723 (E_RNA)
where:
Base-Base interactions energy: -795.088
where: short stacking energy: -329.147
Base-Backbone interact. energy: -1.041
local terms energy: -395.818222
where:
bonds (distance) C4'-P energy: -75.559
bonds (distance) P-C4' energy: -79.784
flat angles C4'-P-C4' energy: -78.318
flat angles P-C4'-P energy: -57.857
tors. eta vs tors. theta energy: -104.300
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: 2, replica: 3
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1164.500754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.500754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.070983 (E_RNA)
where:
Base-Base interactions energy: -796.606
where: short stacking energy: -304.253
Base-Backbone interact. energy: -0.026
local terms energy: -373.439036
where:
bonds (distance) C4'-P energy: -75.326
bonds (distance) P-C4' energy: -71.490
flat angles C4'-P-C4' energy: -78.509
flat angles P-C4'-P energy: -62.980
tors. eta vs tors. theta energy: -85.134
Dist. restrs. and SS energy: 5.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1048.449459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.449459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.265478 (E_RNA)
where:
Base-Base interactions energy: -705.460
where: short stacking energy: -290.614
Base-Backbone interact. energy: -0.334
local terms energy: -346.471769
where:
bonds (distance) C4'-P energy: -61.480
bonds (distance) P-C4' energy: -59.393
flat angles C4'-P-C4' energy: -84.695
flat angles P-C4'-P energy: -49.125
tors. eta vs tors. theta energy: -91.779
Dist. restrs. and SS energy: 3.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1006.583684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.583684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.128352 (E_RNA)
where:
Base-Base interactions energy: -646.036
where: short stacking energy: -279.557
Base-Backbone interact. energy: 1.337
local terms energy: -362.429171
where:
bonds (distance) C4'-P energy: -67.796
bonds (distance) P-C4' energy: -79.827
flat angles C4'-P-C4' energy: -78.700
flat angles P-C4'-P energy: -50.613
tors. eta vs tors. theta energy: -85.494
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -968.500623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.500623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.058275 (E_RNA)
where:
Base-Base interactions energy: -625.595
where: short stacking energy: -262.694
Base-Backbone interact. energy: 2.206
local terms energy: -349.670119
where:
bonds (distance) C4'-P energy: -72.329
bonds (distance) P-C4' energy: -74.791
flat angles C4'-P-C4' energy: -71.824
flat angles P-C4'-P energy: -46.685
tors. eta vs tors. theta energy: -84.041
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: 6, replica: 6
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -967.579943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.579943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.638082 (E_RNA)
where:
Base-Base interactions energy: -616.761
where: short stacking energy: -243.201
Base-Backbone interact. energy: -1.569
local terms energy: -353.308395
where:
bonds (distance) C4'-P energy: -69.516
bonds (distance) P-C4' energy: -81.642
flat angles C4'-P-C4' energy: -81.239
flat angles P-C4'-P energy: -44.183
tors. eta vs tors. theta energy: -76.728
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: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -856.365572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.365572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.672450 (E_RNA)
where:
Base-Base interactions energy: -531.668
where: short stacking energy: -227.320
Base-Backbone interact. energy: -1.131
local terms energy: -324.872940
where:
bonds (distance) C4'-P energy: -77.575
bonds (distance) P-C4' energy: -70.184
flat angles C4'-P-C4' energy: -69.291
flat angles P-C4'-P energy: -37.213
tors. eta vs tors. theta energy: -70.610
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: 8, replica: 7
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -815.398618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.398618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.051918 (E_RNA)
where:
Base-Base interactions energy: -516.184
where: short stacking energy: -214.471
Base-Backbone interact. energy: -2.125
local terms energy: -301.743124
where:
bonds (distance) C4'-P energy: -64.116
bonds (distance) P-C4' energy: -76.977
flat angles C4'-P-C4' energy: -76.652
flat angles P-C4'-P energy: -29.255
tors. eta vs tors. theta energy: -54.742
Dist. restrs. and SS energy: 4.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -746.707839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.707839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.232602 (E_RNA)
where:
Base-Base interactions energy: -472.743
where: short stacking energy: -216.311
Base-Backbone interact. energy: -1.111
local terms energy: -290.378882
where:
bonds (distance) C4'-P energy: -54.203
bonds (distance) P-C4' energy: -67.921
flat angles C4'-P-C4' energy: -70.060
flat angles P-C4'-P energy: -34.640
tors. eta vs tors. theta energy: -63.555
Dist. restrs. and SS energy: 17.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -643.354767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.354767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.173109 (E_RNA)
where:
Base-Base interactions energy: -407.845
where: short stacking energy: -159.591
Base-Backbone interact. energy: -1.189
local terms energy: -245.139366
where:
bonds (distance) C4'-P energy: -56.866
bonds (distance) P-C4' energy: -69.986
flat angles C4'-P-C4' energy: -56.628
flat angles P-C4'-P energy: -28.521
tors. eta vs tors. theta energy: -33.138
Dist. restrs. and SS energy: 10.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1214.683835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.683835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.844592 (E_RNA)
where:
Base-Base interactions energy: -797.107
where: short stacking energy: -336.894
Base-Backbone interact. energy: 1.151
local terms energy: -423.888658
where:
bonds (distance) C4'-P energy: -82.640
bonds (distance) P-C4' energy: -85.249
flat angles C4'-P-C4' energy: -87.389
flat angles P-C4'-P energy: -61.725
tors. eta vs tors. theta energy: -106.886
Dist. restrs. and SS energy: 5.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1162.815337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.815337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.982761 (E_RNA)
where:
Base-Base interactions energy: -781.042
where: short stacking energy: -310.672
Base-Backbone interact. energy: 1.916
local terms energy: -387.856657
where:
bonds (distance) C4'-P energy: -74.119
bonds (distance) P-C4' energy: -72.093
flat angles C4'-P-C4' energy: -82.780
flat angles P-C4'-P energy: -60.910
tors. eta vs tors. theta energy: -97.955
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: 3, replica: 9
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1038.663816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.663816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.441141 (E_RNA)
where:
Base-Base interactions energy: -664.043
where: short stacking energy: -284.083
Base-Backbone interact. energy: 2.686
local terms energy: -382.084899
where:
bonds (distance) C4'-P energy: -78.737
bonds (distance) P-C4' energy: -76.135
flat angles C4'-P-C4' energy: -86.106
flat angles P-C4'-P energy: -51.110
tors. eta vs tors. theta energy: -89.997
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1011.300785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.300785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.225961 (E_RNA)
where:
Base-Base interactions energy: -638.883
where: short stacking energy: -281.716
Base-Backbone interact. energy: -0.760
local terms energy: -373.582749
where:
bonds (distance) C4'-P energy: -63.325
bonds (distance) P-C4' energy: -90.161
flat angles C4'-P-C4' energy: -86.627
flat angles P-C4'-P energy: -54.260
tors. eta vs tors. theta energy: -79.211
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: 5, replica: 10
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -992.474246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.474246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.538197 (E_RNA)
where:
Base-Base interactions energy: -639.536
where: short stacking energy: -276.741
Base-Backbone interact. energy: -1.166
local terms energy: -355.835990
where:
bonds (distance) C4'-P energy: -66.532
bonds (distance) P-C4' energy: -83.106
flat angles C4'-P-C4' energy: -78.691
flat angles P-C4'-P energy: -45.802
tors. eta vs tors. theta energy: -81.705
Dist. restrs. and SS energy: 4.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -918.131737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.131737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.038899 (E_RNA)
where:
Base-Base interactions energy: -597.041
where: short stacking energy: -229.912
Base-Backbone interact. energy: 0.491
local terms energy: -325.488968
where:
bonds (distance) C4'-P energy: -72.417
bonds (distance) P-C4' energy: -71.704
flat angles C4'-P-C4' energy: -71.728
flat angles P-C4'-P energy: -46.309
tors. eta vs tors. theta energy: -63.332
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: 7, replica: 2
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -852.258981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.258981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.859135 (E_RNA)
where:
Base-Base interactions energy: -528.907
where: short stacking energy: -222.482
Base-Backbone interact. energy: -0.699
local terms energy: -327.252295
where:
bonds (distance) C4'-P energy: -62.390
bonds (distance) P-C4' energy: -67.807
flat angles C4'-P-C4' energy: -70.829
flat angles P-C4'-P energy: -51.172
tors. eta vs tors. theta energy: -75.055
Dist. restrs. and SS energy: 4.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -799.108595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.108595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.172024 (E_RNA)
where:
Base-Base interactions energy: -520.533
where: short stacking energy: -208.616
Base-Backbone interact. energy: -1.336
local terms energy: -297.303416
where:
bonds (distance) C4'-P energy: -63.727
bonds (distance) P-C4' energy: -64.158
flat angles C4'-P-C4' energy: -67.215
flat angles P-C4'-P energy: -46.561
tors. eta vs tors. theta energy: -55.643
Dist. restrs. and SS energy: 20.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -805.393431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.393431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.629495 (E_RNA)
where:
Base-Base interactions energy: -522.112
where: short stacking energy: -202.869
Base-Backbone interact. energy: -1.427
local terms energy: -287.090026
where:
bonds (distance) C4'-P energy: -57.799
bonds (distance) P-C4' energy: -55.897
flat angles C4'-P-C4' energy: -74.132
flat angles P-C4'-P energy: -39.396
tors. eta vs tors. theta energy: -59.865
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: 10, replica: 5
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -616.035707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.035707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.590116 (E_RNA)
where:
Base-Base interactions energy: -372.192
where: short stacking energy: -154.888
Base-Backbone interact. energy: 0.293
local terms energy: -256.691583
where:
bonds (distance) C4'-P energy: -57.822
bonds (distance) P-C4' energy: -79.521
flat angles C4'-P-C4' energy: -42.803
flat angles P-C4'-P energy: -36.012
tors. eta vs tors. theta energy: -40.533
Dist. restrs. and SS energy: 12.554 (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: 4
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1252.326026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.326026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.689192 (E_RNA)
where:
Base-Base interactions energy: -835.399
where: short stacking energy: -342.432
Base-Backbone interact. energy: -1.265
local terms energy: -420.024719
where:
bonds (distance) C4'-P energy: -82.465
bonds (distance) P-C4' energy: -74.557
flat angles C4'-P-C4' energy: -92.101
flat angles P-C4'-P energy: -57.551
tors. eta vs tors. theta energy: -113.350
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1157.345042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.345042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.681797 (E_RNA)
where:
Base-Base interactions energy: -759.168
where: short stacking energy: -318.937
Base-Backbone interact. energy: -0.487
local terms energy: -402.026099
where:
bonds (distance) C4'-P energy: -74.541
bonds (distance) P-C4' energy: -80.603
flat angles C4'-P-C4' energy: -85.096
flat angles P-C4'-P energy: -55.835
tors. eta vs tors. theta energy: -105.950
Dist. restrs. and SS energy: 4.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1045.851372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.851372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.151948 (E_RNA)
where:
Base-Base interactions energy: -670.716
where: short stacking energy: -293.173
Base-Backbone interact. energy: 0.031
local terms energy: -379.466529
where:
bonds (distance) C4'-P energy: -66.653
bonds (distance) P-C4' energy: -82.434
flat angles C4'-P-C4' energy: -85.584
flat angles P-C4'-P energy: -57.382
tors. eta vs tors. theta energy: -87.414
Dist. restrs. and SS energy: 4.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1016.881961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.881961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.850525 (E_RNA)
where:
Base-Base interactions energy: -674.472
where: short stacking energy: -265.246
Base-Backbone interact. energy: -0.498
local terms energy: -345.880735
where:
bonds (distance) C4'-P energy: -62.597
bonds (distance) P-C4' energy: -81.277
flat angles C4'-P-C4' energy: -80.287
flat angles P-C4'-P energy: -43.251
tors. eta vs tors. theta energy: -78.468
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: 5, replica: 10
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1017.630635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.630635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.005336 (E_RNA)
where:
Base-Base interactions energy: -647.727
where: short stacking energy: -286.395
Base-Backbone interact. energy: -1.727
local terms energy: -372.550682
where:
bonds (distance) C4'-P energy: -65.536
bonds (distance) P-C4' energy: -79.816
flat angles C4'-P-C4' energy: -80.761
flat angles P-C4'-P energy: -59.400
tors. eta vs tors. theta energy: -87.038
Dist. restrs. and SS energy: 4.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -882.688279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.688279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.294191 (E_RNA)
where:
Base-Base interactions energy: -565.030
where: short stacking energy: -245.655
Base-Backbone interact. energy: 0.598
local terms energy: -322.861730
where:
bonds (distance) C4'-P energy: -54.601
bonds (distance) P-C4' energy: -80.430
flat angles C4'-P-C4' energy: -74.385
flat angles P-C4'-P energy: -45.556
tors. eta vs tors. theta energy: -67.891
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -868.464017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.464017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.785999 (E_RNA)
where:
Base-Base interactions energy: -558.975
where: short stacking energy: -232.739
Base-Backbone interact. energy: 0.778
local terms energy: -313.589227
where:
bonds (distance) C4'-P energy: -58.460
bonds (distance) P-C4' energy: -74.369
flat angles C4'-P-C4' energy: -74.253
flat angles P-C4'-P energy: -40.712
tors. eta vs tors. theta energy: -65.795
Dist. restrs. and SS energy: 3.322 (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: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -808.110966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.110966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.661047 (E_RNA)
where:
Base-Base interactions energy: -531.508
where: short stacking energy: -217.417
Base-Backbone interact. energy: 3.646
local terms energy: -299.799267
where:
bonds (distance) C4'-P energy: -48.702
bonds (distance) P-C4' energy: -73.867
flat angles C4'-P-C4' energy: -58.716
flat angles P-C4'-P energy: -57.149
tors. eta vs tors. theta energy: -61.366
Dist. restrs. and SS energy: 19.550 (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: 7
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -798.847457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.847457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.996618 (E_RNA)
where:
Base-Base interactions energy: -500.405
where: short stacking energy: -193.349
Base-Backbone interact. energy: -0.304
local terms energy: -304.287501
where:
bonds (distance) C4'-P energy: -71.214
bonds (distance) P-C4' energy: -64.682
flat angles C4'-P-C4' energy: -70.192
flat angles P-C4'-P energy: -37.218
tors. eta vs tors. theta energy: -60.982
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -670.472455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.472455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.337809 (E_RNA)
where:
Base-Base interactions energy: -408.943
where: short stacking energy: -155.989
Base-Backbone interact. energy: 1.930
local terms energy: -266.324705
where:
bonds (distance) C4'-P energy: -57.495
bonds (distance) P-C4' energy: -73.373
flat angles C4'-P-C4' energy: -54.347
flat angles P-C4'-P energy: -42.262
tors. eta vs tors. theta energy: -38.848
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1265.144789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.144789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.292623 (E_RNA)
where:
Base-Base interactions energy: -860.917
where: short stacking energy: -359.958
Base-Backbone interact. energy: -1.386
local terms energy: -406.989482
where:
bonds (distance) C4'-P energy: -72.932
bonds (distance) P-C4' energy: -78.859
flat angles C4'-P-C4' energy: -92.208
flat angles P-C4'-P energy: -48.189
tors. eta vs tors. theta energy: -114.800
Dist. restrs. and SS energy: 4.148 (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: 9
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1081.361860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.361860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.674524 (E_RNA)
where:
Base-Base interactions energy: -699.200
where: short stacking energy: -294.808
Base-Backbone interact. energy: -0.923
local terms energy: -385.551876
where:
bonds (distance) C4'-P energy: -72.272
bonds (distance) P-C4' energy: -73.448
flat angles C4'-P-C4' energy: -93.926
flat angles P-C4'-P energy: -57.280
tors. eta vs tors. theta energy: -88.625
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1111.219645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.219645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.554186 (E_RNA)
where:
Base-Base interactions energy: -741.114
where: short stacking energy: -287.179
Base-Backbone interact. energy: -2.569
local terms energy: -371.870832
where:
bonds (distance) C4'-P energy: -71.678
bonds (distance) P-C4' energy: -72.598
flat angles C4'-P-C4' energy: -84.683
flat angles P-C4'-P energy: -56.479
tors. eta vs tors. theta energy: -86.433
Dist. restrs. and SS energy: 4.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1038.482217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.482217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.562652 (E_RNA)
where:
Base-Base interactions energy: -681.868
where: short stacking energy: -283.500
Base-Backbone interact. energy: -0.153
local terms energy: -360.541088
where:
bonds (distance) C4'-P energy: -71.439
bonds (distance) P-C4' energy: -74.670
flat angles C4'-P-C4' energy: -78.636
flat angles P-C4'-P energy: -49.947
tors. eta vs tors. theta energy: -85.848
Dist. restrs. and SS energy: 4.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1062.194617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.194617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.045991 (E_RNA)
where:
Base-Base interactions energy: -690.159
where: short stacking energy: -296.645
Base-Backbone interact. energy: 0.593
local terms energy: -378.480135
where:
bonds (distance) C4'-P energy: -81.519
bonds (distance) P-C4' energy: -76.074
flat angles C4'-P-C4' energy: -78.614
flat angles P-C4'-P energy: -50.536
tors. eta vs tors. theta energy: -91.737
Dist. restrs. and SS energy: 5.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -910.172585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.172585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.605601 (E_RNA)
where:
Base-Base interactions energy: -577.895
where: short stacking energy: -261.229
Base-Backbone interact. energy: -0.848
local terms energy: -335.861957
where:
bonds (distance) C4'-P energy: -59.261
bonds (distance) P-C4' energy: -78.480
flat angles C4'-P-C4' energy: -77.721
flat angles P-C4'-P energy: -49.836
tors. eta vs tors. theta energy: -70.563
Dist. restrs. and SS energy: 4.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -859.763934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.763934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.655826 (E_RNA)
where:
Base-Base interactions energy: -549.372
where: short stacking energy: -234.497
Base-Backbone interact. energy: 0.640
local terms energy: -314.923500
where:
bonds (distance) C4'-P energy: -68.096
bonds (distance) P-C4' energy: -69.726
flat angles C4'-P-C4' energy: -77.386
flat angles P-C4'-P energy: -40.920
tors. eta vs tors. theta energy: -58.795
Dist. restrs. and SS energy: 3.892 (S_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: 37
Temperature: 1.250000
Total energy: -862.149951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.149951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.149119 (E_RNA)
where:
Base-Base interactions energy: -532.982
where: short stacking energy: -198.241
Base-Backbone interact. energy: 5.417
local terms energy: -338.584680
where:
bonds (distance) C4'-P energy: -74.795
bonds (distance) P-C4' energy: -74.835
flat angles C4'-P-C4' energy: -71.873
flat angles P-C4'-P energy: -57.608
tors. eta vs tors. theta energy: -59.474
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: 9, replica: 8
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -782.824636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.824636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.048132 (E_RNA)
where:
Base-Base interactions energy: -503.931
where: short stacking energy: -203.471
Base-Backbone interact. energy: 1.294
local terms energy: -296.410757
where:
bonds (distance) C4'-P energy: -78.852
bonds (distance) P-C4' energy: -48.448
flat angles C4'-P-C4' energy: -65.843
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -55.671
Dist. restrs. and SS energy: 16.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -636.063765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.063765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.744499 (E_RNA)
where:
Base-Base interactions energy: -393.021
where: short stacking energy: -159.619
Base-Backbone interact. energy: 1.259
local terms energy: -261.982268
where:
bonds (distance) C4'-P energy: -61.299
bonds (distance) P-C4' energy: -68.534
flat angles C4'-P-C4' energy: -61.386
flat angles P-C4'-P energy: -38.656
tors. eta vs tors. theta energy: -32.107
Dist. restrs. and SS energy: 17.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1275.716150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.716150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.495459 (E_RNA)
where:
Base-Base interactions energy: -850.391
where: short stacking energy: -358.230
Base-Backbone interact. energy: -1.647
local terms energy: -427.457736
where:
bonds (distance) C4'-P energy: -68.425
bonds (distance) P-C4' energy: -79.696
flat angles C4'-P-C4' energy: -89.369
flat angles P-C4'-P energy: -70.860
tors. eta vs tors. theta energy: -119.107
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: 2, replica: 9
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1116.558915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.558915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.339351 (E_RNA)
where:
Base-Base interactions energy: -732.815
where: short stacking energy: -290.301
Base-Backbone interact. energy: 0.033
local terms energy: -387.556934
where:
bonds (distance) C4'-P energy: -76.663
bonds (distance) P-C4' energy: -72.204
flat angles C4'-P-C4' energy: -90.846
flat angles P-C4'-P energy: -52.878
tors. eta vs tors. theta energy: -94.967
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1133.540770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.540770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.553149 (E_RNA)
where:
Base-Base interactions energy: -765.880
where: short stacking energy: -313.241
Base-Backbone interact. energy: -0.245
local terms energy: -372.427726
where:
bonds (distance) C4'-P energy: -70.971
bonds (distance) P-C4' energy: -76.494
flat angles C4'-P-C4' energy: -80.044
flat angles P-C4'-P energy: -48.142
tors. eta vs tors. theta energy: -96.777
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: 4, replica: 1
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1016.010576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.010576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.098669 (E_RNA)
where:
Base-Base interactions energy: -678.703
where: short stacking energy: -294.576
Base-Backbone interact. energy: -0.556
local terms energy: -341.839382
where:
bonds (distance) C4'-P energy: -66.013
bonds (distance) P-C4' energy: -75.156
flat angles C4'-P-C4' energy: -66.188
flat angles P-C4'-P energy: -45.776
tors. eta vs tors. theta energy: -88.707
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: 5, replica: 10
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1003.546049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.546049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.465334 (E_RNA)
where:
Base-Base interactions energy: -664.549
where: short stacking energy: -251.181
Base-Backbone interact. energy: -0.458
local terms energy: -342.458819
where:
bonds (distance) C4'-P energy: -67.598
bonds (distance) P-C4' energy: -74.891
flat angles C4'-P-C4' energy: -76.973
flat angles P-C4'-P energy: -51.296
tors. eta vs tors. theta energy: -71.701
Dist. restrs. and SS energy: 3.919 (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: 6
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -926.491997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.491997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.818989 (E_RNA)
where:
Base-Base interactions energy: -600.278
where: short stacking energy: -279.085
Base-Backbone interact. energy: -1.036
local terms energy: -329.504529
where:
bonds (distance) C4'-P energy: -65.270
bonds (distance) P-C4' energy: -67.270
flat angles C4'-P-C4' energy: -70.776
flat angles P-C4'-P energy: -46.234
tors. eta vs tors. theta energy: -79.954
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -858.788878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.788878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.901689 (E_RNA)
where:
Base-Base interactions energy: -549.982
where: short stacking energy: -224.736
Base-Backbone interact. energy: -0.064
local terms energy: -318.855847
where:
bonds (distance) C4'-P energy: -65.172
bonds (distance) P-C4' energy: -74.762
flat angles C4'-P-C4' energy: -71.908
flat angles P-C4'-P energy: -42.532
tors. eta vs tors. theta energy: -64.483
Dist. restrs. and SS energy: 10.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -819.834016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.834016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.516755 (E_RNA)
where:
Base-Base interactions energy: -527.277
where: short stacking energy: -224.425
Base-Backbone interact. energy: -0.046
local terms energy: -297.194423
where:
bonds (distance) C4'-P energy: -59.779
bonds (distance) P-C4' energy: -61.712
flat angles C4'-P-C4' energy: -74.476
flat angles P-C4'-P energy: -48.172
tors. eta vs tors. theta energy: -53.056
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: 8
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -741.781993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.781993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.317117 (E_RNA)
where:
Base-Base interactions energy: -488.471
where: short stacking energy: -205.741
Base-Backbone interact. energy: -0.897
local terms energy: -272.948462
where:
bonds (distance) C4'-P energy: -56.826
bonds (distance) P-C4' energy: -62.821
flat angles C4'-P-C4' energy: -72.447
flat angles P-C4'-P energy: -38.196
tors. eta vs tors. theta energy: -42.658
Dist. restrs. and SS energy: 20.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -683.287142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.287142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.413598 (E_RNA)
where:
Base-Base interactions energy: -432.348
where: short stacking energy: -178.103
Base-Backbone interact. energy: 3.502
local terms energy: -263.568139
where:
bonds (distance) C4'-P energy: -54.504
bonds (distance) P-C4' energy: -66.813
flat angles C4'-P-C4' energy: -63.505
flat angles P-C4'-P energy: -34.500
tors. eta vs tors. theta energy: -44.246
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: 1, replica: 4
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1266.734708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.734708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.093641 (E_RNA)
where:
Base-Base interactions energy: -854.516
where: short stacking energy: -341.175
Base-Backbone interact. energy: 0.622
local terms energy: -416.200070
where:
bonds (distance) C4'-P energy: -67.922
bonds (distance) P-C4' energy: -82.799
flat angles C4'-P-C4' energy: -92.267
flat angles P-C4'-P energy: -61.061
tors. eta vs tors. theta energy: -112.150
Dist. restrs. and SS energy: 3.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1157.204363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.204363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.870347 (E_RNA)
where:
Base-Base interactions energy: -763.733
where: short stacking energy: -302.469
Base-Backbone interact. energy: -2.927
local terms energy: -398.209848
where:
bonds (distance) C4'-P energy: -76.788
bonds (distance) P-C4' energy: -77.966
flat angles C4'-P-C4' energy: -87.292
flat angles P-C4'-P energy: -59.137
tors. eta vs tors. theta energy: -97.027
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: 3, replica: 9
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1076.214740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.214740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.964516 (E_RNA)
where:
Base-Base interactions energy: -693.478
where: short stacking energy: -302.736
Base-Backbone interact. energy: -0.160
local terms energy: -387.326780
where:
bonds (distance) C4'-P energy: -70.301
bonds (distance) P-C4' energy: -75.898
flat angles C4'-P-C4' energy: -79.505
flat angles P-C4'-P energy: -66.501
tors. eta vs tors. theta energy: -95.122
Dist. restrs. and SS energy: 4.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1021.217739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.217739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.565732 (E_RNA)
where:
Base-Base interactions energy: -676.452
where: short stacking energy: -280.190
Base-Backbone interact. energy: -0.437
local terms energy: -347.676448
where:
bonds (distance) C4'-P energy: -70.497
bonds (distance) P-C4' energy: -70.494
flat angles C4'-P-C4' energy: -76.345
flat angles P-C4'-P energy: -50.261
tors. eta vs tors. theta energy: -80.079
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1011.667200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.667200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.832998 (E_RNA)
where:
Base-Base interactions energy: -656.851
where: short stacking energy: -265.112
Base-Backbone interact. energy: -0.393
local terms energy: -358.588687
where:
bonds (distance) C4'-P energy: -68.955
bonds (distance) P-C4' energy: -70.259
flat angles C4'-P-C4' energy: -75.887
flat angles P-C4'-P energy: -56.407
tors. eta vs tors. theta energy: -87.082
Dist. restrs. and SS energy: 4.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -901.439472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.439472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.187845 (E_RNA)
where:
Base-Base interactions energy: -603.771
where: short stacking energy: -255.892
Base-Backbone interact. energy: 0.057
local terms energy: -302.474353
where:
bonds (distance) C4'-P energy: -52.178
bonds (distance) P-C4' energy: -76.887
flat angles C4'-P-C4' energy: -61.461
flat angles P-C4'-P energy: -39.219
tors. eta vs tors. theta energy: -72.729
Dist. restrs. and SS energy: 4.748 (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: 6
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -872.438352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.837667 (E_RNA)
where:
Base-Base interactions energy: -568.046
where: short stacking energy: -232.439
Base-Backbone interact. energy: -1.763
local terms energy: -308.028724
where:
bonds (distance) C4'-P energy: -63.369
bonds (distance) P-C4' energy: -63.030
flat angles C4'-P-C4' energy: -66.813
flat angles P-C4'-P energy: -45.171
tors. eta vs tors. theta energy: -69.646
Dist. restrs. and SS energy: 5.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -810.713480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.713480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.772302 (E_RNA)
where:
Base-Base interactions energy: -509.283
where: short stacking energy: -212.143
Base-Backbone interact. energy: -0.747
local terms energy: -306.742269
where:
bonds (distance) C4'-P energy: -65.168
bonds (distance) P-C4' energy: -74.220
flat angles C4'-P-C4' energy: -63.240
flat angles P-C4'-P energy: -48.730
tors. eta vs tors. theta energy: -55.385
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: 9, replica: 8
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -710.636894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.636894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.455294 (E_RNA)
where:
Base-Base interactions energy: -480.382
where: short stacking energy: -193.732
Base-Backbone interact. energy: 5.703
local terms energy: -257.776362
where:
bonds (distance) C4'-P energy: -61.349
bonds (distance) P-C4' energy: -68.294
flat angles C4'-P-C4' energy: -56.088
flat angles P-C4'-P energy: -27.151
tors. eta vs tors. theta energy: -44.895
Dist. restrs. and SS energy: 21.818 (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: 5
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -683.997336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.997336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.466390 (E_RNA)
where:
Base-Base interactions energy: -423.832
where: short stacking energy: -170.151
Base-Backbone interact. energy: 1.386
local terms energy: -265.020778
where:
bonds (distance) C4'-P energy: -68.026
bonds (distance) P-C4' energy: -55.523
flat angles C4'-P-C4' energy: -64.760
flat angles P-C4'-P energy: -32.087
tors. eta vs tors. theta energy: -44.625
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1265.212494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.212494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.126324 (E_RNA)
where:
Base-Base interactions energy: -847.550
where: short stacking energy: -358.786
Base-Backbone interact. energy: 0.695
local terms energy: -423.271189
where:
bonds (distance) C4'-P energy: -74.719
bonds (distance) P-C4' energy: -77.459
flat angles C4'-P-C4' energy: -94.109
flat angles P-C4'-P energy: -56.174
tors. eta vs tors. theta energy: -120.810
Dist. restrs. and SS energy: 4.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1185.078700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.078700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.991280 (E_RNA)
where:
Base-Base interactions energy: -786.688
where: short stacking energy: -326.094
Base-Backbone interact. energy: -2.609
local terms energy: -400.694569
where:
bonds (distance) C4'-P energy: -82.818
bonds (distance) P-C4' energy: -69.616
flat angles C4'-P-C4' energy: -88.212
flat angles P-C4'-P energy: -57.940
tors. eta vs tors. theta energy: -102.109
Dist. restrs. and SS energy: 4.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1058.439420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.439420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.299412 (E_RNA)
where:
Base-Base interactions energy: -691.813
where: short stacking energy: -282.907
Base-Backbone interact. energy: 2.411
local terms energy: -372.897378
where:
bonds (distance) C4'-P energy: -75.383
bonds (distance) P-C4' energy: -80.902
flat angles C4'-P-C4' energy: -79.599
flat angles P-C4'-P energy: -61.721
tors. eta vs tors. theta energy: -75.292
Dist. restrs. and SS energy: 3.860 (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: 1
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -990.889941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.889941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.373025 (E_RNA)
where:
Base-Base interactions energy: -648.011
where: short stacking energy: -275.345
Base-Backbone interact. energy: 0.146
local terms energy: -347.507619
where:
bonds (distance) C4'-P energy: -73.143
bonds (distance) P-C4' energy: -83.952
flat angles C4'-P-C4' energy: -71.874
flat angles P-C4'-P energy: -38.181
tors. eta vs tors. theta energy: -80.358
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: 5, replica: 10
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1045.596785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.596785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.833878 (E_RNA)
where:
Base-Base interactions energy: -683.204
where: short stacking energy: -300.591
Base-Backbone interact. energy: -2.666
local terms energy: -363.963490
where:
bonds (distance) C4'-P energy: -66.994
bonds (distance) P-C4' energy: -84.225
flat angles C4'-P-C4' energy: -75.258
flat angles P-C4'-P energy: -42.288
tors. eta vs tors. theta energy: -95.199
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -1009.678447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.678447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.906619 (E_RNA)
where:
Base-Base interactions energy: -669.649
where: short stacking energy: -269.499
Base-Backbone interact. energy: -1.228
local terms energy: -343.029410
where:
bonds (distance) C4'-P energy: -59.674
bonds (distance) P-C4' energy: -71.917
flat angles C4'-P-C4' energy: -71.835
flat angles P-C4'-P energy: -47.543
tors. eta vs tors. theta energy: -92.061
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -883.975363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.975363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.229901 (E_RNA)
where:
Base-Base interactions energy: -559.025
where: short stacking energy: -217.343
Base-Backbone interact. energy: -1.267
local terms energy: -328.938416
where:
bonds (distance) C4'-P energy: -62.878
bonds (distance) P-C4' energy: -75.522
flat angles C4'-P-C4' energy: -76.473
flat angles P-C4'-P energy: -43.660
tors. eta vs tors. theta energy: -70.406
Dist. restrs. and SS energy: 5.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -826.786812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.786812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.285084 (E_RNA)
where:
Base-Base interactions energy: -528.325
where: short stacking energy: -205.925
Base-Backbone interact. energy: 2.593
local terms energy: -305.553180
where:
bonds (distance) C4'-P energy: -80.023
bonds (distance) P-C4' energy: -63.534
flat angles C4'-P-C4' energy: -63.888
flat angles P-C4'-P energy: -42.799
tors. eta vs tors. theta energy: -55.309
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -746.609420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.609420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.756591 (E_RNA)
where:
Base-Base interactions energy: -474.563
where: short stacking energy: -196.286
Base-Backbone interact. energy: 0.512
local terms energy: -287.705227
where:
bonds (distance) C4'-P energy: -62.912
bonds (distance) P-C4' energy: -66.930
flat angles C4'-P-C4' energy: -69.924
flat angles P-C4'-P energy: -32.462
tors. eta vs tors. theta energy: -55.478
Dist. restrs. and SS energy: 15.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -721.397019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.397019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.578297 (E_RNA)
where:
Base-Base interactions energy: -453.923
where: short stacking energy: -201.835
Base-Backbone interact. energy: -0.399
local terms energy: -269.256121
where:
bonds (distance) C4'-P energy: -59.458
bonds (distance) P-C4' energy: -69.890
flat angles C4'-P-C4' energy: -62.271
flat angles P-C4'-P energy: -33.498
tors. eta vs tors. theta energy: -44.139
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: 1, replica: 4
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1271.440056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.440056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.071398 (E_RNA)
where:
Base-Base interactions energy: -850.585
where: short stacking energy: -346.384
Base-Backbone interact. energy: -0.618
local terms energy: -424.868045
where:
bonds (distance) C4'-P energy: -77.084
bonds (distance) P-C4' energy: -86.894
flat angles C4'-P-C4' energy: -94.076
flat angles P-C4'-P energy: -53.598
tors. eta vs tors. theta energy: -113.217
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1173.045202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.045202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.511373 (E_RNA)
where:
Base-Base interactions energy: -767.098
where: short stacking energy: -295.299
Base-Backbone interact. energy: -1.657
local terms energy: -408.756378
where:
bonds (distance) C4'-P energy: -79.636
bonds (distance) P-C4' energy: -73.891
flat angles C4'-P-C4' energy: -85.235
flat angles P-C4'-P energy: -63.223
tors. eta vs tors. theta energy: -106.770
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: 3, replica: 9
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1096.453428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.453428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.014110 (E_RNA)
where:
Base-Base interactions energy: -728.469
where: short stacking energy: -293.497
Base-Backbone interact. energy: 1.609
local terms energy: -374.153816
where:
bonds (distance) C4'-P energy: -72.757
bonds (distance) P-C4' energy: -79.411
flat angles C4'-P-C4' energy: -78.317
flat angles P-C4'-P energy: -58.253
tors. eta vs tors. theta energy: -85.415
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: 4, replica: 10
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1063.528417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.528417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.304822 (E_RNA)
where:
Base-Base interactions energy: -689.556
where: short stacking energy: -275.983
Base-Backbone interact. energy: -1.712
local terms energy: -376.036502
where:
bonds (distance) C4'-P energy: -73.208
bonds (distance) P-C4' energy: -88.064
flat angles C4'-P-C4' energy: -82.626
flat angles P-C4'-P energy: -50.196
tors. eta vs tors. theta energy: -81.943
Dist. restrs. and SS energy: 3.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -985.523534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.523534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.217630 (E_RNA)
where:
Base-Base interactions energy: -628.347
where: short stacking energy: -282.572
Base-Backbone interact. energy: -1.807
local terms energy: -360.063303
where:
bonds (distance) C4'-P energy: -69.865
bonds (distance) P-C4' energy: -72.840
flat angles C4'-P-C4' energy: -84.630
flat angles P-C4'-P energy: -45.373
tors. eta vs tors. theta energy: -87.355
Dist. restrs. and SS energy: 4.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -1005.227752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.227752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.882855 (E_RNA)
where:
Base-Base interactions energy: -659.653
where: short stacking energy: -275.029
Base-Backbone interact. energy: -0.094
local terms energy: -352.135821
where:
bonds (distance) C4'-P energy: -70.507
bonds (distance) P-C4' energy: -64.366
flat angles C4'-P-C4' energy: -76.805
flat angles P-C4'-P energy: -58.456
tors. eta vs tors. theta energy: -82.001
Dist. restrs. and SS energy: 6.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -889.669307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.669307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.737459 (E_RNA)
where:
Base-Base interactions energy: -559.301
where: short stacking energy: -230.227
Base-Backbone interact. energy: -0.828
local terms energy: -334.608029
where:
bonds (distance) C4'-P energy: -74.634
bonds (distance) P-C4' energy: -69.400
flat angles C4'-P-C4' energy: -67.343
flat angles P-C4'-P energy: -54.407
tors. eta vs tors. theta energy: -68.824
Dist. restrs. and SS energy: 5.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -782.873049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.873049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.154750 (E_RNA)
where:
Base-Base interactions energy: -499.838
where: short stacking energy: -206.270
Base-Backbone interact. energy: 4.481
local terms energy: -294.797102
where:
bonds (distance) C4'-P energy: -64.716
bonds (distance) P-C4' energy: -47.599
flat angles C4'-P-C4' energy: -79.396
flat angles P-C4'-P energy: -41.375
tors. eta vs tors. theta energy: -61.710
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -799.450814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.450814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.466962 (E_RNA)
where:
Base-Base interactions energy: -511.192
where: short stacking energy: -205.698
Base-Backbone interact. energy: -1.495
local terms energy: -294.779754
where:
bonds (distance) C4'-P energy: -79.267
bonds (distance) P-C4' energy: -53.575
flat angles C4'-P-C4' energy: -74.398
flat angles P-C4'-P energy: -29.057
tors. eta vs tors. theta energy: -58.483
Dist. restrs. and SS energy: 8.016 (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: 5
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -748.761211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.761211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.960881 (E_RNA)
where:
Base-Base interactions energy: -477.922
where: short stacking energy: -191.218
Base-Backbone interact. energy: -0.780
local terms energy: -271.258966
where:
bonds (distance) C4'-P energy: -58.488
bonds (distance) P-C4' energy: -73.012
flat angles C4'-P-C4' energy: -59.874
flat angles P-C4'-P energy: -35.138
tors. eta vs tors. theta energy: -44.748
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: 1, replica: 4
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1250.546693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.546693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.823982 (E_RNA)
where:
Base-Base interactions energy: -826.215
where: short stacking energy: -329.873
Base-Backbone interact. energy: -2.534
local terms energy: -425.075297
where:
bonds (distance) C4'-P energy: -87.278
bonds (distance) P-C4' energy: -76.891
flat angles C4'-P-C4' energy: -90.694
flat angles P-C4'-P energy: -59.901
tors. eta vs tors. theta energy: -110.311
Dist. restrs. and SS energy: 3.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1151.230576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.230576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.904443 (E_RNA)
where:
Base-Base interactions energy: -764.964
where: short stacking energy: -322.262
Base-Backbone interact. energy: -2.062
local terms energy: -388.878106
where:
bonds (distance) C4'-P energy: -67.595
bonds (distance) P-C4' energy: -80.229
flat angles C4'-P-C4' energy: -92.237
flat angles P-C4'-P energy: -56.099
tors. eta vs tors. theta energy: -92.718
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: 3, replica: 9
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1063.235865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.235865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.638915 (E_RNA)
where:
Base-Base interactions energy: -711.170
where: short stacking energy: -285.234
Base-Backbone interact. energy: 1.293
local terms energy: -357.761208
where:
bonds (distance) C4'-P energy: -76.544
bonds (distance) P-C4' energy: -80.434
flat angles C4'-P-C4' energy: -76.016
flat angles P-C4'-P energy: -47.121
tors. eta vs tors. theta energy: -77.645
Dist. restrs. and SS energy: 4.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1091.365816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.365816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.826413 (E_RNA)
where:
Base-Base interactions energy: -710.557
where: short stacking energy: -302.791
Base-Backbone interact. energy: 0.313
local terms energy: -385.582624
where:
bonds (distance) C4'-P energy: -78.527
bonds (distance) P-C4' energy: -84.091
flat angles C4'-P-C4' energy: -84.248
flat angles P-C4'-P energy: -42.902
tors. eta vs tors. theta energy: -95.814
Dist. restrs. and SS energy: 4.461 (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: 2
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1032.155137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.155137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.801648 (E_RNA)
where:
Base-Base interactions energy: -668.586
where: short stacking energy: -277.539
Base-Backbone interact. energy: -0.695
local terms energy: -368.520125
where:
bonds (distance) C4'-P energy: -68.819
bonds (distance) P-C4' energy: -76.840
flat angles C4'-P-C4' energy: -76.961
flat angles P-C4'-P energy: -49.434
tors. eta vs tors. theta energy: -96.466
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -948.278085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.278085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.605467 (E_RNA)
where:
Base-Base interactions energy: -617.353
where: short stacking energy: -268.271
Base-Backbone interact. energy: -1.038
local terms energy: -333.214168
where:
bonds (distance) C4'-P energy: -69.073
bonds (distance) P-C4' energy: -68.077
flat angles C4'-P-C4' energy: -74.809
flat angles P-C4'-P energy: -41.420
tors. eta vs tors. theta energy: -79.835
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: 7, replica: 7
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -906.410997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.410997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.520160 (E_RNA)
where:
Base-Base interactions energy: -604.012
where: short stacking energy: -250.547
Base-Backbone interact. energy: -0.508
local terms energy: -306.000227
where:
bonds (distance) C4'-P energy: -56.753
bonds (distance) P-C4' energy: -65.086
flat angles C4'-P-C4' energy: -79.146
flat angles P-C4'-P energy: -31.922
tors. eta vs tors. theta energy: -73.093
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -826.809015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.809015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.953829 (E_RNA)
where:
Base-Base interactions energy: -518.608
where: short stacking energy: -211.719
Base-Backbone interact. energy: -0.722
local terms energy: -314.623317
where:
bonds (distance) C4'-P energy: -72.379
bonds (distance) P-C4' energy: -58.623
flat angles C4'-P-C4' energy: -76.011
flat angles P-C4'-P energy: -28.815
tors. eta vs tors. theta energy: -78.795
Dist. restrs. and SS energy: 7.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -805.838292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.838292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.596319 (E_RNA)
where:
Base-Base interactions energy: -539.279
where: short stacking energy: -213.555
Base-Backbone interact. energy: 2.955
local terms energy: -275.272490
where:
bonds (distance) C4'-P energy: -68.094
bonds (distance) P-C4' energy: -57.802
flat angles C4'-P-C4' energy: -53.358
flat angles P-C4'-P energy: -37.192
tors. eta vs tors. theta energy: -58.827
Dist. restrs. and SS energy: 5.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -686.101485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.101485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.570272 (E_RNA)
where:
Base-Base interactions energy: -442.526
where: short stacking energy: -175.985
Base-Backbone interact. energy: 2.174
local terms energy: -250.217968
where:
bonds (distance) C4'-P energy: -62.394
bonds (distance) P-C4' energy: -54.907
flat angles C4'-P-C4' energy: -61.116
flat angles P-C4'-P energy: -37.250
tors. eta vs tors. theta energy: -34.551
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: 1, replica: 4
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1275.307759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.307759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.511470 (E_RNA)
where:
Base-Base interactions energy: -854.777
where: short stacking energy: -354.239
Base-Backbone interact. energy: -1.115
local terms energy: -423.619002
where:
bonds (distance) C4'-P energy: -82.199
bonds (distance) P-C4' energy: -75.242
flat angles C4'-P-C4' energy: -84.765
flat angles P-C4'-P energy: -63.308
tors. eta vs tors. theta energy: -118.105
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1174.673111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.673111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.277813 (E_RNA)
where:
Base-Base interactions energy: -782.892
where: short stacking energy: -305.437
Base-Backbone interact. energy: -0.136
local terms energy: -395.249869
where:
bonds (distance) C4'-P energy: -79.934
bonds (distance) P-C4' energy: -71.323
flat angles C4'-P-C4' energy: -83.584
flat angles P-C4'-P energy: -64.366
tors. eta vs tors. theta energy: -96.042
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1084.870520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.870520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.381498 (E_RNA)
where:
Base-Base interactions energy: -713.773
where: short stacking energy: -296.449
Base-Backbone interact. energy: -2.625
local terms energy: -372.983794
where:
bonds (distance) C4'-P energy: -74.769
bonds (distance) P-C4' energy: -81.773
flat angles C4'-P-C4' energy: -70.382
flat angles P-C4'-P energy: -53.681
tors. eta vs tors. theta energy: -92.378
Dist. restrs. and SS energy: 4.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1065.038005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.038005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.607533 (E_RNA)
where:
Base-Base interactions energy: -705.775
where: short stacking energy: -297.790
Base-Backbone interact. energy: -2.711
local terms energy: -361.121396
where:
bonds (distance) C4'-P energy: -66.454
bonds (distance) P-C4' energy: -64.037
flat angles C4'-P-C4' energy: -84.145
flat angles P-C4'-P energy: -54.693
tors. eta vs tors. theta energy: -91.792
Dist. restrs. and SS energy: 4.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1019.043213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.043213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.148402 (E_RNA)
where:
Base-Base interactions energy: -670.198
where: short stacking energy: -291.683
Base-Backbone interact. energy: -1.238
local terms energy: -351.712835
where:
bonds (distance) C4'-P energy: -74.400
bonds (distance) P-C4' energy: -64.589
flat angles C4'-P-C4' energy: -69.695
flat angles P-C4'-P energy: -56.965
tors. eta vs tors. theta energy: -86.063
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -965.488029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.488029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.353932 (E_RNA)
where:
Base-Base interactions energy: -630.990
where: short stacking energy: -264.342
Base-Backbone interact. energy: -1.744
local terms energy: -336.619803
where:
bonds (distance) C4'-P energy: -61.435
bonds (distance) P-C4' energy: -72.794
flat angles C4'-P-C4' energy: -66.180
flat angles P-C4'-P energy: -53.961
tors. eta vs tors. theta energy: -82.250
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -852.927004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.927004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.595977 (E_RNA)
where:
Base-Base interactions energy: -543.258
where: short stacking energy: -222.174
Base-Backbone interact. energy: -0.200
local terms energy: -313.137330
where:
bonds (distance) C4'-P energy: -81.625
bonds (distance) P-C4' energy: -67.559
flat angles C4'-P-C4' energy: -63.623
flat angles P-C4'-P energy: -47.044
tors. eta vs tors. theta energy: -53.286
Dist. restrs. and SS energy: 3.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -844.933327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.933327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.853862 (E_RNA)
where:
Base-Base interactions energy: -546.011
where: short stacking energy: -215.677
Base-Backbone interact. energy: 0.269
local terms energy: -304.111780
where:
bonds (distance) C4'-P energy: -59.685
bonds (distance) P-C4' energy: -68.054
flat angles C4'-P-C4' energy: -71.867
flat angles P-C4'-P energy: -48.515
tors. eta vs tors. theta energy: -55.992
Dist. restrs. and SS energy: 4.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -801.074061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.074061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.950663 (E_RNA)
where:
Base-Base interactions energy: -513.280
where: short stacking energy: -224.314
Base-Backbone interact. energy: 2.240
local terms energy: -294.910955
where:
bonds (distance) C4'-P energy: -60.444
bonds (distance) P-C4' energy: -67.687
flat angles C4'-P-C4' energy: -74.554
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -63.884
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: 10, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -716.141954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.141954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.062949 (E_RNA)
where:
Base-Base interactions energy: -465.222
where: short stacking energy: -196.864
Base-Backbone interact. energy: -0.724
local terms energy: -252.116582
where:
bonds (distance) C4'-P energy: -57.734
bonds (distance) P-C4' energy: -61.313
flat angles C4'-P-C4' energy: -53.363
flat angles P-C4'-P energy: -34.780
tors. eta vs tors. theta energy: -44.927
Dist. restrs. and SS energy: 1.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1265.513748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.513748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.158732 (E_RNA)
where:
Base-Base interactions energy: -846.182
where: short stacking energy: -356.765
Base-Backbone interact. energy: 1.878
local terms energy: -426.854571
where:
bonds (distance) C4'-P energy: -89.933
bonds (distance) P-C4' energy: -79.041
flat angles C4'-P-C4' energy: -88.505
flat angles P-C4'-P energy: -60.705
tors. eta vs tors. theta energy: -108.671
Dist. restrs. and SS energy: 5.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1126.003955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.003955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.878581 (E_RNA)
where:
Base-Base interactions energy: -737.025
where: short stacking energy: -306.008
Base-Backbone interact. energy: 3.825
local terms energy: -397.677852
where:
bonds (distance) C4'-P energy: -84.232
bonds (distance) P-C4' energy: -77.154
flat angles C4'-P-C4' energy: -81.139
flat angles P-C4'-P energy: -57.237
tors. eta vs tors. theta energy: -97.914
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1108.482793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.482793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.142638 (E_RNA)
where:
Base-Base interactions energy: -753.340
where: short stacking energy: -304.777
Base-Backbone interact. energy: 0.649
local terms energy: -360.451055
where:
bonds (distance) C4'-P energy: -71.811
bonds (distance) P-C4' energy: -71.188
flat angles C4'-P-C4' energy: -78.261
flat angles P-C4'-P energy: -52.666
tors. eta vs tors. theta energy: -86.525
Dist. restrs. and SS energy: 4.660 (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: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1083.212367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.212367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.246406 (E_RNA)
where:
Base-Base interactions energy: -725.277
where: short stacking energy: -307.776
Base-Backbone interact. energy: -1.290
local terms energy: -360.679041
where:
bonds (distance) C4'-P energy: -67.281
bonds (distance) P-C4' energy: -63.788
flat angles C4'-P-C4' energy: -80.009
flat angles P-C4'-P energy: -57.200
tors. eta vs tors. theta energy: -92.402
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: 5, replica: 7
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -964.457417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.457417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.928184 (E_RNA)
where:
Base-Base interactions energy: -620.926
where: short stacking energy: -275.561
Base-Backbone interact. energy: -0.893
local terms energy: -346.109251
where:
bonds (distance) C4'-P energy: -70.113
bonds (distance) P-C4' energy: -73.861
flat angles C4'-P-C4' energy: -65.860
flat angles P-C4'-P energy: -52.707
tors. eta vs tors. theta energy: -83.569
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: 6, replica: 2
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -984.998548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.998548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.662166 (E_RNA)
where:
Base-Base interactions energy: -647.675
where: short stacking energy: -261.360
Base-Backbone interact. energy: -0.342
local terms energy: -343.645253
where:
bonds (distance) C4'-P energy: -58.595
bonds (distance) P-C4' energy: -81.928
flat angles C4'-P-C4' energy: -72.289
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -85.741
Dist. restrs. and SS energy: 6.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -895.245113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.245113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.437479 (E_RNA)
where:
Base-Base interactions energy: -570.486
where: short stacking energy: -234.262
Base-Backbone interact. energy: 0.050
local terms energy: -329.002089
where:
bonds (distance) C4'-P energy: -68.698
bonds (distance) P-C4' energy: -75.236
flat angles C4'-P-C4' energy: -68.744
flat angles P-C4'-P energy: -44.541
tors. eta vs tors. theta energy: -71.784
Dist. restrs. and SS energy: 4.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -838.961581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.961581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.988722 (E_RNA)
where:
Base-Base interactions energy: -539.230
where: short stacking energy: -209.667
Base-Backbone interact. energy: 1.826
local terms energy: -305.583961
where:
bonds (distance) C4'-P energy: -62.140
bonds (distance) P-C4' energy: -76.398
flat angles C4'-P-C4' energy: -73.623
flat angles P-C4'-P energy: -35.365
tors. eta vs tors. theta energy: -58.059
Dist. restrs. and SS energy: 4.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -763.283039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.283039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.696478 (E_RNA)
where:
Base-Base interactions energy: -490.450
where: short stacking energy: -195.177
Base-Backbone interact. energy: 0.538
local terms energy: -278.784188
where:
bonds (distance) C4'-P energy: -50.690
bonds (distance) P-C4' energy: -77.222
flat angles C4'-P-C4' energy: -62.483
flat angles P-C4'-P energy: -30.904
tors. eta vs tors. theta energy: -57.485
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: 10, replica: 5
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -691.621889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.621889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.367938 (E_RNA)
where:
Base-Base interactions energy: -440.349
where: short stacking energy: -182.081
Base-Backbone interact. energy: 0.313
local terms energy: -256.331766
where:
bonds (distance) C4'-P energy: -55.540
bonds (distance) P-C4' energy: -67.521
flat angles C4'-P-C4' energy: -54.670
flat angles P-C4'-P energy: -41.141
tors. eta vs tors. theta energy: -37.460
Dist. restrs. and SS energy: 4.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1277.941611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.941611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.194676 (E_RNA)
where:
Base-Base interactions energy: -845.498
where: short stacking energy: -366.888
Base-Backbone interact. energy: -1.261
local terms energy: -436.436094
where:
bonds (distance) C4'-P energy: -79.197
bonds (distance) P-C4' energy: -79.958
flat angles C4'-P-C4' energy: -96.268
flat angles P-C4'-P energy: -65.821
tors. eta vs tors. theta energy: -115.193
Dist. restrs. and SS energy: 5.253 (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: 3
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1152.238555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.238555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.207363 (E_RNA)
where:
Base-Base interactions energy: -747.008
where: short stacking energy: -323.071
Base-Backbone interact. energy: -2.296
local terms energy: -407.903665
where:
bonds (distance) C4'-P energy: -78.200
bonds (distance) P-C4' energy: -76.494
flat angles C4'-P-C4' energy: -86.660
flat angles P-C4'-P energy: -61.897
tors. eta vs tors. theta energy: -104.654
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: 3, replica: 9
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1120.627504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.627504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.969425 (E_RNA)
where:
Base-Base interactions energy: -762.050
where: short stacking energy: -292.814
Base-Backbone interact. energy: 2.479
local terms energy: -366.398542
where:
bonds (distance) C4'-P energy: -72.782
bonds (distance) P-C4' energy: -84.219
flat angles C4'-P-C4' energy: -73.642
flat angles P-C4'-P energy: -43.511
tors. eta vs tors. theta energy: -92.244
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: 4, replica: 10
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1095.167462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.167462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.224394 (E_RNA)
where:
Base-Base interactions energy: -728.089
where: short stacking energy: -299.806
Base-Backbone interact. energy: -1.623
local terms energy: -368.511948
where:
bonds (distance) C4'-P energy: -72.654
bonds (distance) P-C4' energy: -78.667
flat angles C4'-P-C4' energy: -73.207
flat angles P-C4'-P energy: -50.386
tors. eta vs tors. theta energy: -93.597
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1028.906252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.906252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.823416 (E_RNA)
where:
Base-Base interactions energy: -668.067
where: short stacking energy: -277.891
Base-Backbone interact. energy: -1.759
local terms energy: -364.996496
where:
bonds (distance) C4'-P energy: -72.432
bonds (distance) P-C4' energy: -74.634
flat angles C4'-P-C4' energy: -77.818
flat angles P-C4'-P energy: -56.029
tors. eta vs tors. theta energy: -84.084
Dist. restrs. and SS energy: 5.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -974.158182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.158182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.302840 (E_RNA)
where:
Base-Base interactions energy: -640.017
where: short stacking energy: -281.966
Base-Backbone interact. energy: -1.068
local terms energy: -341.217946
where:
bonds (distance) C4'-P energy: -70.719
bonds (distance) P-C4' energy: -62.459
flat angles C4'-P-C4' energy: -71.314
flat angles P-C4'-P energy: -46.070
tors. eta vs tors. theta energy: -90.657
Dist. restrs. and SS energy: 8.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -875.056755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.056755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.225880 (E_RNA)
where:
Base-Base interactions energy: -548.779
where: short stacking energy: -237.460
Base-Backbone interact. energy: 0.292
local terms energy: -332.738905
where:
bonds (distance) C4'-P energy: -65.216
bonds (distance) P-C4' energy: -69.851
flat angles C4'-P-C4' energy: -70.784
flat angles P-C4'-P energy: -42.925
tors. eta vs tors. theta energy: -83.963
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -847.425092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.425092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.976889 (E_RNA)
where:
Base-Base interactions energy: -549.244
where: short stacking energy: -242.546
Base-Backbone interact. energy: -3.037
local terms energy: -300.695949
where:
bonds (distance) C4'-P energy: -57.646
bonds (distance) P-C4' energy: -59.121
flat angles C4'-P-C4' energy: -81.905
flat angles P-C4'-P energy: -39.612
tors. eta vs tors. theta energy: -62.412
Dist. restrs. and SS energy: 5.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -720.261790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.261790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.574367 (E_RNA)
where:
Base-Base interactions energy: -455.685
where: short stacking energy: -205.823
Base-Backbone interact. energy: -0.956
local terms energy: -280.932940
where:
bonds (distance) C4'-P energy: -78.277
bonds (distance) P-C4' energy: -44.001
flat angles C4'-P-C4' energy: -53.253
flat angles P-C4'-P energy: -60.641
tors. eta vs tors. theta energy: -44.761
Dist. restrs. and SS energy: 17.313 (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: 5
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -753.110387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.110387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.722706 (E_RNA)
where:
Base-Base interactions energy: -490.506
where: short stacking energy: -185.185
Base-Backbone interact. energy: 0.341
local terms energy: -265.557468
where:
bonds (distance) C4'-P energy: -57.197
bonds (distance) P-C4' energy: -66.906
flat angles C4'-P-C4' energy: -57.262
flat angles P-C4'-P energy: -33.096
tors. eta vs tors. theta energy: -51.096
Dist. restrs. and SS energy: 2.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1259.826593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.826593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.174701 (E_RNA)
where:
Base-Base interactions energy: -842.396
where: short stacking energy: -336.123
Base-Backbone interact. energy: 1.222
local terms energy: -423.001185
where:
bonds (distance) C4'-P energy: -77.199
bonds (distance) P-C4' energy: -88.001
flat angles C4'-P-C4' energy: -87.891
flat angles P-C4'-P energy: -56.136
tors. eta vs tors. theta energy: -113.775
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1163.990780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.990780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.138917 (E_RNA)
where:
Base-Base interactions energy: -769.892
where: short stacking energy: -307.824
Base-Backbone interact. energy: -4.979
local terms energy: -393.267995
where:
bonds (distance) C4'-P energy: -74.232
bonds (distance) P-C4' energy: -74.508
flat angles C4'-P-C4' energy: -90.346
flat angles P-C4'-P energy: -58.027
tors. eta vs tors. theta energy: -96.155
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1099.853343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.853343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.640527 (E_RNA)
where:
Base-Base interactions energy: -727.951
where: short stacking energy: -297.041
Base-Backbone interact. energy: -3.649
local terms energy: -373.040363
where:
bonds (distance) C4'-P energy: -68.453
bonds (distance) P-C4' energy: -74.225
flat angles C4'-P-C4' energy: -82.485
flat angles P-C4'-P energy: -58.185
tors. eta vs tors. theta energy: -89.693
Dist. restrs. and SS energy: 4.787 (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: 10
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1042.010809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.010809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.791145 (E_RNA)
where:
Base-Base interactions energy: -685.179
where: short stacking energy: -277.613
Base-Backbone interact. energy: -1.543
local terms energy: -360.068873
where:
bonds (distance) C4'-P energy: -72.127
bonds (distance) P-C4' energy: -75.380
flat angles C4'-P-C4' energy: -75.874
flat angles P-C4'-P energy: -42.657
tors. eta vs tors. theta energy: -94.032
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1068.902974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.902974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.373283 (E_RNA)
where:
Base-Base interactions energy: -707.912
where: short stacking energy: -305.261
Base-Backbone interact. energy: -0.971
local terms energy: -364.490867
where:
bonds (distance) C4'-P energy: -67.692
bonds (distance) P-C4' energy: -55.178
flat angles C4'-P-C4' energy: -83.195
flat angles P-C4'-P energy: -51.577
tors. eta vs tors. theta energy: -106.849
Dist. restrs. and SS energy: 4.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -947.800722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.800722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.212266 (E_RNA)
where:
Base-Base interactions energy: -624.472
where: short stacking energy: -270.295
Base-Backbone interact. energy: -1.897
local terms energy: -326.843848
where:
bonds (distance) C4'-P energy: -66.192
bonds (distance) P-C4' energy: -75.788
flat angles C4'-P-C4' energy: -66.132
flat angles P-C4'-P energy: -43.793
tors. eta vs tors. theta energy: -74.939
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: 7, replica: 6
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -834.123430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.123430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.029961 (E_RNA)
where:
Base-Base interactions energy: -534.005
where: short stacking energy: -225.971
Base-Backbone interact. energy: -0.830
local terms energy: -305.194843
where:
bonds (distance) C4'-P energy: -75.832
bonds (distance) P-C4' energy: -66.775
flat angles C4'-P-C4' energy: -64.312
flat angles P-C4'-P energy: -39.731
tors. eta vs tors. theta energy: -58.545
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: 8, replica: 1
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -820.863899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.863899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.560537 (E_RNA)
where:
Base-Base interactions energy: -503.012
where: short stacking energy: -199.520
Base-Backbone interact. energy: -0.713
local terms energy: -321.834994
where:
bonds (distance) C4'-P energy: -72.390
bonds (distance) P-C4' energy: -69.337
flat angles C4'-P-C4' energy: -72.777
flat angles P-C4'-P energy: -51.900
tors. eta vs tors. theta energy: -55.431
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: 9, replica: 5
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -791.891275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.891275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.048755 (E_RNA)
where:
Base-Base interactions energy: -491.129
where: short stacking energy: -201.014
Base-Backbone interact. energy: -0.801
local terms energy: -301.118302
where:
bonds (distance) C4'-P energy: -63.719
bonds (distance) P-C4' energy: -68.991
flat angles C4'-P-C4' energy: -61.528
flat angles P-C4'-P energy: -52.526
tors. eta vs tors. theta energy: -54.355
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: 10, replica: 8
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -702.388177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.388177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.748219 (E_RNA)
where:
Base-Base interactions energy: -446.909
where: short stacking energy: -172.990
Base-Backbone interact. energy: 3.273
local terms energy: -277.112455
where:
bonds (distance) C4'-P energy: -58.985
bonds (distance) P-C4' energy: -69.974
flat angles C4'-P-C4' energy: -50.997
flat angles P-C4'-P energy: -49.692
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 18.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1247.152662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.152662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.041557 (E_RNA)
where:
Base-Base interactions energy: -842.112
where: short stacking energy: -337.022
Base-Backbone interact. energy: 1.432
local terms energy: -411.361454
where:
bonds (distance) C4'-P energy: -69.410
bonds (distance) P-C4' energy: -70.636
flat angles C4'-P-C4' energy: -83.111
flat angles P-C4'-P energy: -66.645
tors. eta vs tors. theta energy: -121.560
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: 2, replica: 3
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1161.897402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.897402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.044977 (E_RNA)
where:
Base-Base interactions energy: -785.994
where: short stacking energy: -306.678
Base-Backbone interact. energy: -0.337
local terms energy: -379.713579
where:
bonds (distance) C4'-P energy: -74.618
bonds (distance) P-C4' energy: -71.205
flat angles C4'-P-C4' energy: -83.256
flat angles P-C4'-P energy: -55.074
tors. eta vs tors. theta energy: -95.561
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1131.252457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.252457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.363688 (E_RNA)
where:
Base-Base interactions energy: -756.071
where: short stacking energy: -317.090
Base-Backbone interact. energy: -0.568
local terms energy: -378.725001
where:
bonds (distance) C4'-P energy: -74.659
bonds (distance) P-C4' energy: -72.346
flat angles C4'-P-C4' energy: -85.892
flat angles P-C4'-P energy: -44.600
tors. eta vs tors. theta energy: -101.228
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1107.172440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.172440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.221126 (E_RNA)
where:
Base-Base interactions energy: -705.051
where: short stacking energy: -305.377
Base-Backbone interact. energy: -1.099
local terms energy: -406.071206
where:
bonds (distance) C4'-P energy: -72.752
bonds (distance) P-C4' energy: -74.674
flat angles C4'-P-C4' energy: -83.244
flat angles P-C4'-P energy: -62.863
tors. eta vs tors. theta energy: -112.539
Dist. restrs. and SS energy: 5.049 (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: 10
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1018.774135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.774135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.252223 (E_RNA)
where:
Base-Base interactions energy: -685.821
where: short stacking energy: -274.521
Base-Backbone interact. energy: 1.139
local terms energy: -337.570013
where:
bonds (distance) C4'-P energy: -74.794
bonds (distance) P-C4' energy: -62.371
flat angles C4'-P-C4' energy: -77.320
flat angles P-C4'-P energy: -42.922
tors. eta vs tors. theta energy: -80.164
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -911.301021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.301021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.278009 (E_RNA)
where:
Base-Base interactions energy: -587.645
where: short stacking energy: -236.928
Base-Backbone interact. energy: 3.226
local terms energy: -331.859424
where:
bonds (distance) C4'-P energy: -77.708
bonds (distance) P-C4' energy: -66.901
flat angles C4'-P-C4' energy: -80.411
flat angles P-C4'-P energy: -37.114
tors. eta vs tors. theta energy: -69.725
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -890.070918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.070918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.088397 (E_RNA)
where:
Base-Base interactions energy: -560.336
where: short stacking energy: -247.466
Base-Backbone interact. energy: 1.930
local terms energy: -335.682638
where:
bonds (distance) C4'-P energy: -70.601
bonds (distance) P-C4' energy: -75.854
flat angles C4'-P-C4' energy: -68.007
flat angles P-C4'-P energy: -50.965
tors. eta vs tors. theta energy: -70.254
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: 8, replica: 1
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -800.113630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.113630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.841761 (E_RNA)
where:
Base-Base interactions energy: -516.191
where: short stacking energy: -194.530
Base-Backbone interact. energy: -0.154
local terms energy: -287.495919
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -65.282
flat angles C4'-P-C4' energy: -77.236
flat angles P-C4'-P energy: -39.975
tors. eta vs tors. theta energy: -47.697
Dist. restrs. and SS energy: 3.728 (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: 5
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -783.373044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.373044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.854322 (E_RNA)
where:
Base-Base interactions energy: -501.225
where: short stacking energy: -194.343
Base-Backbone interact. energy: -0.729
local terms energy: -281.899728
where:
bonds (distance) C4'-P energy: -62.122
bonds (distance) P-C4' energy: -69.296
flat angles C4'-P-C4' energy: -53.588
flat angles P-C4'-P energy: -39.292
tors. eta vs tors. theta energy: -57.602
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -726.548106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.548106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.225221 (E_RNA)
where:
Base-Base interactions energy: -446.787
where: short stacking energy: -174.886
Base-Backbone interact. energy: 3.067
local terms energy: -287.504636
where:
bonds (distance) C4'-P energy: -72.417
bonds (distance) P-C4' energy: -62.852
flat angles C4'-P-C4' energy: -60.188
flat angles P-C4'-P energy: -46.398
tors. eta vs tors. theta energy: -45.650
Dist. restrs. and SS energy: 4.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1247.375547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.375547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.959474 (E_RNA)
where:
Base-Base interactions energy: -826.033
where: short stacking energy: -339.363
Base-Backbone interact. energy: -0.664
local terms energy: -425.262739
where:
bonds (distance) C4'-P energy: -78.833
bonds (distance) P-C4' energy: -81.851
flat angles C4'-P-C4' energy: -90.063
flat angles P-C4'-P energy: -58.203
tors. eta vs tors. theta energy: -116.313
Dist. restrs. and SS energy: 4.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1152.080539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.080539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.339693 (E_RNA)
where:
Base-Base interactions energy: -767.544
where: short stacking energy: -296.567
Base-Backbone interact. energy: -1.194
local terms energy: -387.601905
where:
bonds (distance) C4'-P energy: -73.785
bonds (distance) P-C4' energy: -85.474
flat angles C4'-P-C4' energy: -79.388
flat angles P-C4'-P energy: -53.367
tors. eta vs tors. theta energy: -95.587
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1107.099750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.099750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.826794 (E_RNA)
where:
Base-Base interactions energy: -745.545
where: short stacking energy: -283.477
Base-Backbone interact. energy: -1.687
local terms energy: -363.594083
where:
bonds (distance) C4'-P energy: -78.937
bonds (distance) P-C4' energy: -73.082
flat angles C4'-P-C4' energy: -74.577
flat angles P-C4'-P energy: -48.717
tors. eta vs tors. theta energy: -88.281
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1100.981976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.981976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.045111 (E_RNA)
where:
Base-Base interactions energy: -707.934
where: short stacking energy: -312.850
Base-Backbone interact. energy: -0.806
local terms energy: -396.304697
where:
bonds (distance) C4'-P energy: -74.128
bonds (distance) P-C4' energy: -72.151
flat angles C4'-P-C4' energy: -86.784
flat angles P-C4'-P energy: -57.587
tors. eta vs tors. theta energy: -105.655
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: 5, replica: 10
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1105.510548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.510548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.012363 (E_RNA)
where:
Base-Base interactions energy: -764.480
where: short stacking energy: -299.540
Base-Backbone interact. energy: -1.421
local terms energy: -344.111631
where:
bonds (distance) C4'-P energy: -65.521
bonds (distance) P-C4' energy: -58.585
flat angles C4'-P-C4' energy: -77.215
flat angles P-C4'-P energy: -47.081
tors. eta vs tors. theta energy: -95.709
Dist. restrs. and SS energy: 4.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -947.395775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.395775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.356268 (E_RNA)
where:
Base-Base interactions energy: -609.433
where: short stacking energy: -269.388
Base-Backbone interact. energy: -1.376
local terms energy: -341.547326
where:
bonds (distance) C4'-P energy: -64.002
bonds (distance) P-C4' energy: -79.617
flat angles C4'-P-C4' energy: -70.579
flat angles P-C4'-P energy: -57.821
tors. eta vs tors. theta energy: -69.528
Dist. restrs. and SS energy: 4.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -852.767602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.767602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.010379 (E_RNA)
where:
Base-Base interactions energy: -522.412
where: short stacking energy: -221.627
Base-Backbone interact. energy: -0.310
local terms energy: -335.287747
where:
bonds (distance) C4'-P energy: -70.427
bonds (distance) P-C4' energy: -64.801
flat angles C4'-P-C4' energy: -67.672
flat angles P-C4'-P energy: -57.084
tors. eta vs tors. theta energy: -75.305
Dist. restrs. and SS energy: 5.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -827.963141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.963141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.186866 (E_RNA)
where:
Base-Base interactions energy: -535.315
where: short stacking energy: -209.494
Base-Backbone interact. energy: -0.783
local terms energy: -296.088854
where:
bonds (distance) C4'-P energy: -72.189
bonds (distance) P-C4' energy: -55.684
flat angles C4'-P-C4' energy: -69.996
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -59.617
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: 9, replica: 5
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -792.213757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.213757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.031040 (E_RNA)
where:
Base-Base interactions energy: -517.758
where: short stacking energy: -204.730
Base-Backbone interact. energy: 1.562
local terms energy: -280.834834
where:
bonds (distance) C4'-P energy: -54.263
bonds (distance) P-C4' energy: -64.981
flat angles C4'-P-C4' energy: -62.229
flat angles P-C4'-P energy: -37.419
tors. eta vs tors. theta energy: -61.943
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -703.323882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.323882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.027598 (E_RNA)
where:
Base-Base interactions energy: -462.504
where: short stacking energy: -175.309
Base-Backbone interact. energy: 1.495
local terms energy: -244.018148
where:
bonds (distance) C4'-P energy: -62.593
bonds (distance) P-C4' energy: -56.808
flat angles C4'-P-C4' energy: -59.779
flat angles P-C4'-P energy: -30.808
tors. eta vs tors. theta energy: -34.029
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1232.113697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.113697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.301710 (E_RNA)
where:
Base-Base interactions energy: -826.867
where: short stacking energy: -344.803
Base-Backbone interact. energy: -0.990
local terms energy: -408.444298
where:
bonds (distance) C4'-P energy: -60.888
bonds (distance) P-C4' energy: -77.495
flat angles C4'-P-C4' energy: -89.934
flat angles P-C4'-P energy: -65.259
tors. eta vs tors. theta energy: -114.869
Dist. restrs. and SS energy: 4.188 (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: 3
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1154.028778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.028778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.746761 (E_RNA)
where:
Base-Base interactions energy: -771.619
where: short stacking energy: -288.833
Base-Backbone interact. energy: 1.301
local terms energy: -388.429007
where:
bonds (distance) C4'-P energy: -80.469
bonds (distance) P-C4' energy: -75.368
flat angles C4'-P-C4' energy: -80.466
flat angles P-C4'-P energy: -60.958
tors. eta vs tors. theta energy: -91.168
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: 3, replica: 9
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1172.124167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.124167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.032626 (E_RNA)
where:
Base-Base interactions energy: -779.290
where: short stacking energy: -321.247
Base-Backbone interact. energy: 0.459
local terms energy: -398.201522
where:
bonds (distance) C4'-P energy: -78.825
bonds (distance) P-C4' energy: -77.989
flat angles C4'-P-C4' energy: -78.758
flat angles P-C4'-P energy: -60.778
tors. eta vs tors. theta energy: -101.851
Dist. restrs. and SS energy: 4.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1151.239561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.239561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.371356 (E_RNA)
where:
Base-Base interactions energy: -780.990
where: short stacking energy: -326.147
Base-Backbone interact. energy: -0.714
local terms energy: -374.667455
where:
bonds (distance) C4'-P energy: -59.062
bonds (distance) P-C4' energy: -77.460
flat angles C4'-P-C4' energy: -74.954
flat angles P-C4'-P energy: -58.858
tors. eta vs tors. theta energy: -104.334
Dist. restrs. and SS energy: 5.132 (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: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1075.689356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.689356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.988174 (E_RNA)
where:
Base-Base interactions energy: -693.371
where: short stacking energy: -304.593
Base-Backbone interact. energy: -0.909
local terms energy: -386.708511
where:
bonds (distance) C4'-P energy: -71.855
bonds (distance) P-C4' energy: -76.507
flat angles C4'-P-C4' energy: -86.650
flat angles P-C4'-P energy: -49.824
tors. eta vs tors. theta energy: -101.872
Dist. restrs. and SS energy: 5.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -892.796521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.796521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.621000 (E_RNA)
where:
Base-Base interactions energy: -569.969
where: short stacking energy: -244.548
Base-Backbone interact. energy: -0.099
local terms energy: -328.553090
where:
bonds (distance) C4'-P energy: -82.513
bonds (distance) P-C4' energy: -72.516
flat angles C4'-P-C4' energy: -67.457
flat angles P-C4'-P energy: -38.689
tors. eta vs tors. theta energy: -67.377
Dist. restrs. and SS energy: 5.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -901.576706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.576706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.085776 (E_RNA)
where:
Base-Base interactions energy: -572.869
where: short stacking energy: -222.757
Base-Backbone interact. energy: 3.162
local terms energy: -336.379254
where:
bonds (distance) C4'-P energy: -69.571
bonds (distance) P-C4' energy: -72.942
flat angles C4'-P-C4' energy: -72.621
flat angles P-C4'-P energy: -56.948
tors. eta vs tors. theta energy: -64.297
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: 8, replica: 1
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -835.034218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.678905 (E_RNA)
where:
Base-Base interactions energy: -505.846
where: short stacking energy: -212.590
Base-Backbone interact. energy: 1.437
local terms energy: -336.270286
where:
bonds (distance) C4'-P energy: -64.736
bonds (distance) P-C4' energy: -77.058
flat angles C4'-P-C4' energy: -70.587
flat angles P-C4'-P energy: -54.746
tors. eta vs tors. theta energy: -69.144
Dist. restrs. and SS energy: 5.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -805.454039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.454039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.071292 (E_RNA)
where:
Base-Base interactions energy: -533.030
where: short stacking energy: -204.725
Base-Backbone interact. energy: -0.363
local terms energy: -278.677710
where:
bonds (distance) C4'-P energy: -52.707
bonds (distance) P-C4' energy: -71.627
flat angles C4'-P-C4' energy: -76.428
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -57.582
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -720.653093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.653093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.133467 (E_RNA)
where:
Base-Base interactions energy: -470.623
where: short stacking energy: -189.472
Base-Backbone interact. energy: -0.167
local terms energy: -255.344394
where:
bonds (distance) C4'-P energy: -42.927
bonds (distance) P-C4' energy: -64.245
flat angles C4'-P-C4' energy: -59.555
flat angles P-C4'-P energy: -32.019
tors. eta vs tors. theta energy: -56.599
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1241.050663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.050663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.498041 (E_RNA)
where:
Base-Base interactions energy: -825.873
where: short stacking energy: -339.984
Base-Backbone interact. energy: 0.032
local terms energy: -420.657375
where:
bonds (distance) C4'-P energy: -80.402
bonds (distance) P-C4' energy: -81.641
flat angles C4'-P-C4' energy: -89.779
flat angles P-C4'-P energy: -53.882
tors. eta vs tors. theta energy: -114.954
Dist. restrs. and SS energy: 5.447 (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: 3
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1138.238603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.111402 (E_RNA)
where:
Base-Base interactions energy: -753.192
where: short stacking energy: -306.268
Base-Backbone interact. energy: -1.312
local terms energy: -388.608215
where:
bonds (distance) C4'-P energy: -66.646
bonds (distance) P-C4' energy: -85.550
flat angles C4'-P-C4' energy: -78.219
flat angles P-C4'-P energy: -50.807
tors. eta vs tors. theta energy: -107.386
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: 3, replica: 10
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1164.612817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.612817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.354419 (E_RNA)
where:
Base-Base interactions energy: -789.619
where: short stacking energy: -314.373
Base-Backbone interact. energy: -3.005
local terms energy: -376.730086
where:
bonds (distance) C4'-P energy: -71.746
bonds (distance) P-C4' energy: -79.584
flat angles C4'-P-C4' energy: -82.608
flat angles P-C4'-P energy: -41.329
tors. eta vs tors. theta energy: -101.463
Dist. restrs. and SS energy: 4.742 (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: 9
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1126.306157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.306157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.674921 (E_RNA)
where:
Base-Base interactions energy: -743.596
where: short stacking energy: -309.455
Base-Backbone interact. energy: -1.104
local terms energy: -384.974448
where:
bonds (distance) C4'-P energy: -75.953
bonds (distance) P-C4' energy: -75.433
flat angles C4'-P-C4' energy: -80.004
flat angles P-C4'-P energy: -52.187
tors. eta vs tors. theta energy: -101.398
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1075.946850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.946850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.663647 (E_RNA)
where:
Base-Base interactions energy: -698.135
where: short stacking energy: -287.714
Base-Backbone interact. energy: 4.464
local terms energy: -384.992288
where:
bonds (distance) C4'-P energy: -77.933
bonds (distance) P-C4' energy: -84.639
flat angles C4'-P-C4' energy: -86.616
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -95.531
Dist. restrs. and SS energy: 2.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -934.819776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.819776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.619859 (E_RNA)
where:
Base-Base interactions energy: -585.738
where: short stacking energy: -255.525
Base-Backbone interact. energy: -3.326
local terms energy: -350.555654
where:
bonds (distance) C4'-P energy: -69.212
bonds (distance) P-C4' energy: -76.784
flat angles C4'-P-C4' energy: -70.001
flat angles P-C4'-P energy: -61.786
tors. eta vs tors. theta energy: -72.772
Dist. restrs. and SS energy: 4.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -882.845410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.845410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.131593 (E_RNA)
where:
Base-Base interactions energy: -554.752
where: short stacking energy: -221.314
Base-Backbone interact. energy: 1.678
local terms energy: -336.057177
where:
bonds (distance) C4'-P energy: -70.743
bonds (distance) P-C4' energy: -75.077
flat angles C4'-P-C4' energy: -73.273
flat angles P-C4'-P energy: -50.712
tors. eta vs tors. theta energy: -66.252
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -815.405743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.405743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.709036 (E_RNA)
where:
Base-Base interactions energy: -522.457
where: short stacking energy: -199.198
Base-Backbone interact. energy: -0.344
local terms energy: -298.908029
where:
bonds (distance) C4'-P energy: -71.995
bonds (distance) P-C4' energy: -56.485
flat angles C4'-P-C4' energy: -76.477
flat angles P-C4'-P energy: -41.445
tors. eta vs tors. theta energy: -52.506
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: 9, replica: 5
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -801.770092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.770092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.480690 (E_RNA)
where:
Base-Base interactions energy: -502.411
where: short stacking energy: -208.207
Base-Backbone interact. energy: -0.934
local terms energy: -305.136028
where:
bonds (distance) C4'-P energy: -51.005
bonds (distance) P-C4' energy: -68.980
flat angles C4'-P-C4' energy: -77.623
flat angles P-C4'-P energy: -34.005
tors. eta vs tors. theta energy: -73.523
Dist. restrs. and SS energy: 6.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -758.306038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.306038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.150940 (E_RNA)
where:
Base-Base interactions energy: -488.329
where: short stacking energy: -208.406
Base-Backbone interact. energy: -0.749
local terms energy: -275.073080
where:
bonds (distance) C4'-P energy: -68.018
bonds (distance) P-C4' energy: -63.869
flat angles C4'-P-C4' energy: -70.940
flat angles P-C4'-P energy: -32.799
tors. eta vs tors. theta energy: -39.447
Dist. restrs. and SS energy: 5.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1263.292961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.292961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.730666 (E_RNA)
where:
Base-Base interactions energy: -856.769
where: short stacking energy: -348.639
Base-Backbone interact. energy: -0.104
local terms energy: -410.857240
where:
bonds (distance) C4'-P energy: -78.827
bonds (distance) P-C4' energy: -81.503
flat angles C4'-P-C4' energy: -88.390
flat angles P-C4'-P energy: -47.792
tors. eta vs tors. theta energy: -114.345
Dist. restrs. and SS energy: 4.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1220.404077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.404077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.146673 (E_RNA)
where:
Base-Base interactions energy: -834.154
where: short stacking energy: -344.890
Base-Backbone interact. energy: 5.517
local terms energy: -395.510086
where:
bonds (distance) C4'-P energy: -73.512
bonds (distance) P-C4' energy: -64.766
flat angles C4'-P-C4' energy: -81.638
flat angles P-C4'-P energy: -53.501
tors. eta vs tors. theta energy: -122.093
Dist. restrs. and SS energy: 3.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1107.469715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.469715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.299473 (E_RNA)
where:
Base-Base interactions energy: -738.078
where: short stacking energy: -290.204
Base-Backbone interact. energy: -0.205
local terms energy: -372.016129
where:
bonds (distance) C4'-P energy: -76.693
bonds (distance) P-C4' energy: -69.931
flat angles C4'-P-C4' energy: -80.900
flat angles P-C4'-P energy: -52.545
tors. eta vs tors. theta energy: -91.947
Dist. restrs. and SS energy: 2.830 (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: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1144.982950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.982950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.020118 (E_RNA)
where:
Base-Base interactions energy: -782.414
where: short stacking energy: -322.837
Base-Backbone interact. energy: -1.027
local terms energy: -366.579208
where:
bonds (distance) C4'-P energy: -73.397
bonds (distance) P-C4' energy: -70.959
flat angles C4'-P-C4' energy: -71.461
flat angles P-C4'-P energy: -52.215
tors. eta vs tors. theta energy: -98.547
Dist. restrs. and SS energy: 5.037 (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: 7
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1033.827085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.827085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.389702 (E_RNA)
where:
Base-Base interactions energy: -698.936
where: short stacking energy: -283.442
Base-Backbone interact. energy: -0.573
local terms energy: -338.880431
where:
bonds (distance) C4'-P energy: -62.741
bonds (distance) P-C4' energy: -51.682
flat angles C4'-P-C4' energy: -74.257
flat angles P-C4'-P energy: -51.929
tors. eta vs tors. theta energy: -98.271
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -910.917169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.917169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.400868 (E_RNA)
where:
Base-Base interactions energy: -587.012
where: short stacking energy: -236.384
Base-Backbone interact. energy: -1.899
local terms energy: -328.489835
where:
bonds (distance) C4'-P energy: -63.037
bonds (distance) P-C4' energy: -69.273
flat angles C4'-P-C4' energy: -77.041
flat angles P-C4'-P energy: -43.651
tors. eta vs tors. theta energy: -75.488
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: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -865.720918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.720918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.131108 (E_RNA)
where:
Base-Base interactions energy: -546.909
where: short stacking energy: -215.037
Base-Backbone interact. energy: -0.942
local terms energy: -322.279853
where:
bonds (distance) C4'-P energy: -81.037
bonds (distance) P-C4' energy: -68.096
flat angles C4'-P-C4' energy: -68.103
flat angles P-C4'-P energy: -44.333
tors. eta vs tors. theta energy: -60.711
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -823.457776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.846877 (E_RNA)
where:
Base-Base interactions energy: -508.977
where: short stacking energy: -197.610
Base-Backbone interact. energy: -2.491
local terms energy: -316.378878
where:
bonds (distance) C4'-P energy: -76.848
bonds (distance) P-C4' energy: -65.545
flat angles C4'-P-C4' energy: -67.827
flat angles P-C4'-P energy: -48.894
tors. eta vs tors. theta energy: -57.265
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -846.228408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.228408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.406425 (E_RNA)
where:
Base-Base interactions energy: -535.486
where: short stacking energy: -225.144
Base-Backbone interact. energy: -1.306
local terms energy: -313.614523
where:
bonds (distance) C4'-P energy: -65.501
bonds (distance) P-C4' energy: -73.711
flat angles C4'-P-C4' energy: -59.245
flat angles P-C4'-P energy: -44.770
tors. eta vs tors. theta energy: -70.387
Dist. restrs. and SS energy: 4.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -724.489541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.489541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.306340 (E_RNA)
where:
Base-Base interactions energy: -459.162
where: short stacking energy: -183.016
Base-Backbone interact. energy: 0.274
local terms energy: -277.418909
where:
bonds (distance) C4'-P energy: -69.526
bonds (distance) P-C4' energy: -58.885
flat angles C4'-P-C4' energy: -67.744
flat angles P-C4'-P energy: -33.624
tors. eta vs tors. theta energy: -47.640
Dist. restrs. and SS energy: 11.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1273.971311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.971311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.028443 (E_RNA)
where:
Base-Base interactions energy: -853.358
where: short stacking energy: -362.246
Base-Backbone interact. energy: -0.854
local terms energy: -425.815907
where:
bonds (distance) C4'-P energy: -73.579
bonds (distance) P-C4' energy: -80.638
flat angles C4'-P-C4' energy: -92.396
flat angles P-C4'-P energy: -60.380
tors. eta vs tors. theta energy: -118.824
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1248.709537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.709537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.867007 (E_RNA)
where:
Base-Base interactions energy: -817.080
where: short stacking energy: -339.078
Base-Backbone interact. energy: -0.048
local terms energy: -435.738613
where:
bonds (distance) C4'-P energy: -75.890
bonds (distance) P-C4' energy: -85.006
flat angles C4'-P-C4' energy: -85.208
flat angles P-C4'-P energy: -67.370
tors. eta vs tors. theta energy: -122.265
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1164.892564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.892564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.558791 (E_RNA)
where:
Base-Base interactions energy: -766.476
where: short stacking energy: -306.308
Base-Backbone interact. energy: -0.753
local terms energy: -401.329042
where:
bonds (distance) C4'-P energy: -82.378
bonds (distance) P-C4' energy: -73.943
flat angles C4'-P-C4' energy: -85.805
flat angles P-C4'-P energy: -52.777
tors. eta vs tors. theta energy: -106.427
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1070.657266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.657266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.397948 (E_RNA)
where:
Base-Base interactions energy: -700.637
where: short stacking energy: -272.565
Base-Backbone interact. energy: -1.827
local terms energy: -371.933757
where:
bonds (distance) C4'-P energy: -71.491
bonds (distance) P-C4' energy: -85.843
flat angles C4'-P-C4' energy: -72.861
flat angles P-C4'-P energy: -59.119
tors. eta vs tors. theta energy: -82.620
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1042.245159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.245159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.507808 (E_RNA)
where:
Base-Base interactions energy: -693.149
where: short stacking energy: -266.571
Base-Backbone interact. energy: -0.299
local terms energy: -353.060062
where:
bonds (distance) C4'-P energy: -65.171
bonds (distance) P-C4' energy: -65.534
flat angles C4'-P-C4' energy: -80.305
flat angles P-C4'-P energy: -54.341
tors. eta vs tors. theta energy: -87.709
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: 6, replica: 1
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -875.896301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.896301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.456724 (E_RNA)
where:
Base-Base interactions energy: -556.459
where: short stacking energy: -250.627
Base-Backbone interact. energy: -0.715
local terms energy: -323.282834
where:
bonds (distance) C4'-P energy: -62.248
bonds (distance) P-C4' energy: -66.303
flat angles C4'-P-C4' energy: -77.718
flat angles P-C4'-P energy: -47.610
tors. eta vs tors. theta energy: -69.405
Dist. restrs. and SS energy: 4.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -917.942830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.942830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.883740 (E_RNA)
where:
Base-Base interactions energy: -579.452
where: short stacking energy: -252.938
Base-Backbone interact. energy: -2.210
local terms energy: -340.221814
where:
bonds (distance) C4'-P energy: -78.628
bonds (distance) P-C4' energy: -73.992
flat angles C4'-P-C4' energy: -58.190
flat angles P-C4'-P energy: -42.015
tors. eta vs tors. theta energy: -87.397
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -742.591006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.591006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.007296 (E_RNA)
where:
Base-Base interactions energy: -485.361
where: short stacking energy: -180.736
Base-Backbone interact. energy: 1.262
local terms energy: -264.908219
where:
bonds (distance) C4'-P energy: -52.849
bonds (distance) P-C4' energy: -71.762
flat angles C4'-P-C4' energy: -68.707
flat angles P-C4'-P energy: -36.069
tors. eta vs tors. theta energy: -35.522
Dist. restrs. and SS energy: 6.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -788.697567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.697567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.422985 (E_RNA)
where:
Base-Base interactions energy: -481.451
where: short stacking energy: -206.156
Base-Backbone interact. energy: 0.766
local terms energy: -313.737320
where:
bonds (distance) C4'-P energy: -82.112
bonds (distance) P-C4' energy: -59.555
flat angles C4'-P-C4' energy: -72.778
flat angles P-C4'-P energy: -41.494
tors. eta vs tors. theta energy: -57.799
Dist. restrs. and SS energy: 5.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -744.482041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.482041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.411749 (E_RNA)
where:
Base-Base interactions energy: -474.569
where: short stacking energy: -179.665
Base-Backbone interact. energy: -0.293
local terms energy: -274.549860
where:
bonds (distance) C4'-P energy: -60.636
bonds (distance) P-C4' energy: -65.765
flat angles C4'-P-C4' energy: -58.298
flat angles P-C4'-P energy: -45.442
tors. eta vs tors. theta energy: -44.409
Dist. restrs. and SS energy: 4.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1237.166304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.166304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.823731 (E_RNA)
where:
Base-Base interactions energy: -840.030
where: short stacking energy: -349.714
Base-Backbone interact. energy: -1.042
local terms energy: -400.751622
where:
bonds (distance) C4'-P energy: -71.168
bonds (distance) P-C4' energy: -67.888
flat angles C4'-P-C4' energy: -95.660
flat angles P-C4'-P energy: -60.326
tors. eta vs tors. theta energy: -105.709
Dist. restrs. and SS energy: 4.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1222.887871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.887871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.061119 (E_RNA)
where:
Base-Base interactions energy: -819.145
where: short stacking energy: -338.212
Base-Backbone interact. energy: 1.998
local terms energy: -409.913718
where:
bonds (distance) C4'-P energy: -80.398
bonds (distance) P-C4' energy: -69.426
flat angles C4'-P-C4' energy: -91.330
flat angles P-C4'-P energy: -57.325
tors. eta vs tors. theta energy: -111.435
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: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1156.841890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.841890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.837874 (E_RNA)
where:
Base-Base interactions energy: -755.236
where: short stacking energy: -314.829
Base-Backbone interact. energy: -1.901
local terms energy: -404.701061
where:
bonds (distance) C4'-P energy: -73.192
bonds (distance) P-C4' energy: -80.859
flat angles C4'-P-C4' energy: -80.423
flat angles P-C4'-P energy: -61.335
tors. eta vs tors. theta energy: -108.892
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: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1040.330073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.330073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.089502 (E_RNA)
where:
Base-Base interactions energy: -682.829
where: short stacking energy: -273.078
Base-Backbone interact. energy: -1.135
local terms energy: -360.125446
where:
bonds (distance) C4'-P energy: -73.252
bonds (distance) P-C4' energy: -65.448
flat angles C4'-P-C4' energy: -83.825
flat angles P-C4'-P energy: -47.630
tors. eta vs tors. theta energy: -89.970
Dist. restrs. and SS energy: 3.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1076.332176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.332176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.244133 (E_RNA)
where:
Base-Base interactions energy: -711.406
where: short stacking energy: -303.819
Base-Backbone interact. energy: -0.648
local terms energy: -369.189682
where:
bonds (distance) C4'-P energy: -70.069
bonds (distance) P-C4' energy: -70.564
flat angles C4'-P-C4' energy: -79.093
flat angles P-C4'-P energy: -57.978
tors. eta vs tors. theta energy: -91.486
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: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -961.294435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.294435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.063307 (E_RNA)
where:
Base-Base interactions energy: -618.419
where: short stacking energy: -246.175
Base-Backbone interact. energy: 1.086
local terms energy: -348.730485
where:
bonds (distance) C4'-P energy: -76.563
bonds (distance) P-C4' energy: -73.819
flat angles C4'-P-C4' energy: -73.005
flat angles P-C4'-P energy: -45.617
tors. eta vs tors. theta energy: -79.726
Dist. restrs. and SS energy: 4.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -845.163554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.163554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.863493 (E_RNA)
where:
Base-Base interactions energy: -542.912
where: short stacking energy: -227.664
Base-Backbone interact. energy: -1.272
local terms energy: -306.679643
where:
bonds (distance) C4'-P energy: -64.794
bonds (distance) P-C4' energy: -60.421
flat angles C4'-P-C4' energy: -65.998
flat angles P-C4'-P energy: -56.142
tors. eta vs tors. theta energy: -59.326
Dist. restrs. and SS energy: 5.700 (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: 2
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -862.073734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.073734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.674979 (E_RNA)
where:
Base-Base interactions energy: -572.183
where: short stacking energy: -237.393
Base-Backbone interact. energy: 0.048
local terms energy: -294.540364
where:
bonds (distance) C4'-P energy: -64.887
bonds (distance) P-C4' energy: -63.607
flat angles C4'-P-C4' energy: -66.823
flat angles P-C4'-P energy: -35.650
tors. eta vs tors. theta energy: -63.574
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: 9, replica: 5
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -721.935229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.935229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.899440 (E_RNA)
where:
Base-Base interactions energy: -451.602
where: short stacking energy: -193.858
Base-Backbone interact. energy: -0.593
local terms energy: -271.703894
where:
bonds (distance) C4'-P energy: -60.969
bonds (distance) P-C4' energy: -68.238
flat angles C4'-P-C4' energy: -70.597
flat angles P-C4'-P energy: -33.776
tors. eta vs tors. theta energy: -38.124
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: 10, replica: 8
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -860.668819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.668819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.054389 (E_RNA)
where:
Base-Base interactions energy: -578.588
where: short stacking energy: -222.968
Base-Backbone interact. energy: -1.321
local terms energy: -289.145003
where:
bonds (distance) C4'-P energy: -53.723
bonds (distance) P-C4' energy: -68.057
flat angles C4'-P-C4' energy: -60.509
flat angles P-C4'-P energy: -39.167
tors. eta vs tors. theta energy: -67.688
Dist. restrs. and SS energy: 8.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1236.169055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.169055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.240816 (E_RNA)
where:
Base-Base interactions energy: -803.107
where: short stacking energy: -352.618
Base-Backbone interact. energy: -1.917
local terms energy: -436.217118
where:
bonds (distance) C4'-P energy: -87.721
bonds (distance) P-C4' energy: -85.427
flat angles C4'-P-C4' energy: -87.081
flat angles P-C4'-P energy: -58.753
tors. eta vs tors. theta energy: -117.236
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1226.262419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.262419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.528542 (E_RNA)
where:
Base-Base interactions energy: -812.201
where: short stacking energy: -328.904
Base-Backbone interact. energy: -0.412
local terms energy: -416.915611
where:
bonds (distance) C4'-P energy: -76.306
bonds (distance) P-C4' energy: -73.936
flat angles C4'-P-C4' energy: -90.381
flat angles P-C4'-P energy: -61.506
tors. eta vs tors. theta energy: -114.787
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: 3, replica: 9
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1177.444350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.444350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.238489 (E_RNA)
where:
Base-Base interactions energy: -788.983
where: short stacking energy: -313.277
Base-Backbone interact. energy: -1.294
local terms energy: -390.961677
where:
bonds (distance) C4'-P energy: -73.685
bonds (distance) P-C4' energy: -82.383
flat angles C4'-P-C4' energy: -80.663
flat angles P-C4'-P energy: -53.204
tors. eta vs tors. theta energy: -101.027
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1063.019594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.019594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.283779 (E_RNA)
where:
Base-Base interactions energy: -703.190
where: short stacking energy: -272.241
Base-Backbone interact. energy: -1.005
local terms energy: -363.089147
where:
bonds (distance) C4'-P energy: -67.098
bonds (distance) P-C4' energy: -69.232
flat angles C4'-P-C4' energy: -77.562
flat angles P-C4'-P energy: -52.252
tors. eta vs tors. theta energy: -96.945
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: 5, replica: 7
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1065.863376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.396513 (E_RNA)
where:
Base-Base interactions energy: -698.007
where: short stacking energy: -274.439
Base-Backbone interact. energy: -1.290
local terms energy: -372.099832
where:
bonds (distance) C4'-P energy: -77.810
bonds (distance) P-C4' energy: -72.639
flat angles C4'-P-C4' energy: -81.134
flat angles P-C4'-P energy: -51.866
tors. eta vs tors. theta energy: -88.650
Dist. restrs. and SS energy: 5.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -899.856727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.856727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.012189 (E_RNA)
where:
Base-Base interactions energy: -578.638
where: short stacking energy: -230.000
Base-Backbone interact. energy: -1.701
local terms energy: -324.673297
where:
bonds (distance) C4'-P energy: -64.944
bonds (distance) P-C4' energy: -70.902
flat angles C4'-P-C4' energy: -78.120
flat angles P-C4'-P energy: -55.152
tors. eta vs tors. theta energy: -55.554
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -870.559487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.559487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.101378 (E_RNA)
where:
Base-Base interactions energy: -563.981
where: short stacking energy: -248.557
Base-Backbone interact. energy: 1.932
local terms energy: -314.052812
where:
bonds (distance) C4'-P energy: -76.204
bonds (distance) P-C4' energy: -53.105
flat angles C4'-P-C4' energy: -70.851
flat angles P-C4'-P energy: -42.395
tors. eta vs tors. theta energy: -71.498
Dist. restrs. and SS energy: 5.542 (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: 2
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -893.595050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.595050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.573061 (E_RNA)
where:
Base-Base interactions energy: -589.890
where: short stacking energy: -228.023
Base-Backbone interact. energy: 0.720
local terms energy: -310.403573
where:
bonds (distance) C4'-P energy: -57.593
bonds (distance) P-C4' energy: -64.186
flat angles C4'-P-C4' energy: -76.525
flat angles P-C4'-P energy: -43.079
tors. eta vs tors. theta energy: -69.022
Dist. restrs. and SS energy: 5.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -846.963946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.963946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.040683 (E_RNA)
where:
Base-Base interactions energy: -543.667
where: short stacking energy: -217.069
Base-Backbone interact. energy: -1.699
local terms energy: -306.674718
where:
bonds (distance) C4'-P energy: -60.694
bonds (distance) P-C4' energy: -76.486
flat angles C4'-P-C4' energy: -65.359
flat angles P-C4'-P energy: -35.532
tors. eta vs tors. theta energy: -68.603
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -637.125522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.125522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.761702 (E_RNA)
where:
Base-Base interactions energy: -390.094
where: short stacking energy: -147.296
Base-Backbone interact. energy: -2.153
local terms energy: -248.514380
where:
bonds (distance) C4'-P energy: -59.175
bonds (distance) P-C4' energy: -72.461
flat angles C4'-P-C4' energy: -69.964
flat angles P-C4'-P energy: -6.724
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 3.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1259.562855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.562855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.325427 (E_RNA)
where:
Base-Base interactions energy: -839.528
where: short stacking energy: -342.105
Base-Backbone interact. energy: -0.730
local terms energy: -424.067839
where:
bonds (distance) C4'-P energy: -77.773
bonds (distance) P-C4' energy: -78.885
flat angles C4'-P-C4' energy: -86.019
flat angles P-C4'-P energy: -66.826
tors. eta vs tors. theta energy: -114.565
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1220.061846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.061846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.504147 (E_RNA)
where:
Base-Base interactions energy: -811.817
where: short stacking energy: -337.035
Base-Backbone interact. energy: -1.042
local terms energy: -411.645119
where:
bonds (distance) C4'-P energy: -72.961
bonds (distance) P-C4' energy: -76.746
flat angles C4'-P-C4' energy: -87.265
flat angles P-C4'-P energy: -57.212
tors. eta vs tors. theta energy: -117.462
Dist. restrs. and SS energy: 4.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1169.240019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.240019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.358466 (E_RNA)
where:
Base-Base interactions energy: -781.391
where: short stacking energy: -327.478
Base-Backbone interact. energy: -1.867
local terms energy: -391.100717
where:
bonds (distance) C4'-P energy: -74.586
bonds (distance) P-C4' energy: -79.808
flat angles C4'-P-C4' energy: -72.164
flat angles P-C4'-P energy: -56.930
tors. eta vs tors. theta energy: -107.613
Dist. restrs. and SS energy: 5.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1121.804365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.804365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.516597 (E_RNA)
where:
Base-Base interactions energy: -745.312
where: short stacking energy: -309.144
Base-Backbone interact. energy: -2.726
local terms energy: -379.478939
where:
bonds (distance) C4'-P energy: -78.583
bonds (distance) P-C4' energy: -74.432
flat angles C4'-P-C4' energy: -85.087
flat angles P-C4'-P energy: -41.711
tors. eta vs tors. theta energy: -99.665
Dist. restrs. and SS energy: 5.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1022.104188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.104188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.386721 (E_RNA)
where:
Base-Base interactions energy: -661.594
where: short stacking energy: -247.388
Base-Backbone interact. energy: -1.024
local terms energy: -363.768418
where:
bonds (distance) C4'-P energy: -72.750
bonds (distance) P-C4' energy: -79.422
flat angles C4'-P-C4' energy: -73.611
flat angles P-C4'-P energy: -53.661
tors. eta vs tors. theta energy: -84.324
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: 6, replica: 6
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -922.390328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.390328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.386064 (E_RNA)
where:
Base-Base interactions energy: -584.361
where: short stacking energy: -243.075
Base-Backbone interact. energy: 1.679
local terms energy: -346.704320
where:
bonds (distance) C4'-P energy: -76.800
bonds (distance) P-C4' energy: -69.311
flat angles C4'-P-C4' energy: -70.335
flat angles P-C4'-P energy: -50.390
tors. eta vs tors. theta energy: -79.869
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: 7, replica: 1
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -843.881693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.431007 (E_RNA)
where:
Base-Base interactions energy: -568.435
where: short stacking energy: -217.989
Base-Backbone interact. energy: 3.582
local terms energy: -283.578071
where:
bonds (distance) C4'-P energy: -57.606
bonds (distance) P-C4' energy: -65.438
flat angles C4'-P-C4' energy: -59.969
flat angles P-C4'-P energy: -38.421
tors. eta vs tors. theta energy: -62.143
Dist. restrs. and SS energy: 4.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -884.636290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.636290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.619722 (E_RNA)
where:
Base-Base interactions energy: -581.513
where: short stacking energy: -220.240
Base-Backbone interact. energy: -0.669
local terms energy: -309.437547
where:
bonds (distance) C4'-P energy: -52.287
bonds (distance) P-C4' energy: -66.733
flat angles C4'-P-C4' energy: -84.267
flat angles P-C4'-P energy: -41.674
tors. eta vs tors. theta energy: -64.476
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: 9, replica: 2
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -799.515535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.515535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.926428 (E_RNA)
where:
Base-Base interactions energy: -507.318
where: short stacking energy: -214.334
Base-Backbone interact. energy: 0.582
local terms energy: -298.189627
where:
bonds (distance) C4'-P energy: -56.562
bonds (distance) P-C4' energy: -70.730
flat angles C4'-P-C4' energy: -69.733
flat angles P-C4'-P energy: -47.592
tors. eta vs tors. theta energy: -53.572
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: 10, replica: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -671.256764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.256764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.645960 (E_RNA)
where:
Base-Base interactions energy: -423.536
where: short stacking energy: -175.520
Base-Backbone interact. energy: 3.894
local terms energy: -257.003931
where:
bonds (distance) C4'-P energy: -54.617
bonds (distance) P-C4' energy: -74.205
flat angles C4'-P-C4' energy: -64.903
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -39.895
Dist. restrs. and SS energy: 5.389 (S_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: 56
Temperature: 0.900000
Total energy: -1262.825111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.825111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.765454 (E_RNA)
where:
Base-Base interactions energy: -847.550
where: short stacking energy: -354.710
Base-Backbone interact. energy: -1.319
local terms energy: -417.896716
where:
bonds (distance) C4'-P energy: -75.067
bonds (distance) P-C4' energy: -83.130
flat angles C4'-P-C4' energy: -81.800
flat angles P-C4'-P energy: -56.661
tors. eta vs tors. theta energy: -121.239
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: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1198.428434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.428434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.746397 (E_RNA)
where:
Base-Base interactions energy: -789.048
where: short stacking energy: -326.371
Base-Backbone interact. energy: 4.403
local terms energy: -418.101357
where:
bonds (distance) C4'-P energy: -77.831
bonds (distance) P-C4' energy: -82.880
flat angles C4'-P-C4' energy: -87.336
flat angles P-C4'-P energy: -55.980
tors. eta vs tors. theta energy: -114.073
Dist. restrs. and SS energy: 4.318 (S_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: 56
Temperature: 1.000000
Total energy: -1196.005183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.005183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.630048 (E_RNA)
where:
Base-Base interactions energy: -805.188
where: short stacking energy: -335.405
Base-Backbone interact. energy: -1.283
local terms energy: -394.158748
where:
bonds (distance) C4'-P energy: -73.870
bonds (distance) P-C4' energy: -73.188
flat angles C4'-P-C4' energy: -82.485
flat angles P-C4'-P energy: -66.849
tors. eta vs tors. theta energy: -97.767
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: 4, replica: 7
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1097.424279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.424279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.408567 (E_RNA)
where:
Base-Base interactions energy: -722.948
where: short stacking energy: -294.085
Base-Backbone interact. energy: 0.577
local terms energy: -379.037337
where:
bonds (distance) C4'-P energy: -66.813
bonds (distance) P-C4' energy: -83.068
flat angles C4'-P-C4' energy: -79.203
flat angles P-C4'-P energy: -55.998
tors. eta vs tors. theta energy: -93.956
Dist. restrs. and SS energy: 3.984 (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: 3
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1010.858535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.858535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.947732 (E_RNA)
where:
Base-Base interactions energy: -658.604
where: short stacking energy: -259.341
Base-Backbone interact. energy: 0.453
local terms energy: -356.796115
where:
bonds (distance) C4'-P energy: -61.934
bonds (distance) P-C4' energy: -80.442
flat angles C4'-P-C4' energy: -73.296
flat angles P-C4'-P energy: -48.519
tors. eta vs tors. theta energy: -92.604
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -911.588042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.588042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.845082 (E_RNA)
where:
Base-Base interactions energy: -573.777
where: short stacking energy: -240.148
Base-Backbone interact. energy: 1.167
local terms energy: -344.234997
where:
bonds (distance) C4'-P energy: -75.561
bonds (distance) P-C4' energy: -74.488
flat angles C4'-P-C4' energy: -68.631
flat angles P-C4'-P energy: -48.109
tors. eta vs tors. theta energy: -77.445
Dist. restrs. and SS energy: 5.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -814.239641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.239641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.238774 (E_RNA)
where:
Base-Base interactions energy: -512.634
where: short stacking energy: -205.023
Base-Backbone interact. energy: 1.590
local terms energy: -308.194534
where:
bonds (distance) C4'-P energy: -68.790
bonds (distance) P-C4' energy: -71.598
flat angles C4'-P-C4' energy: -76.041
flat angles P-C4'-P energy: -36.818
tors. eta vs tors. theta energy: -54.947
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -882.157627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.157627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.545506 (E_RNA)
where:
Base-Base interactions energy: -580.203
where: short stacking energy: -245.101
Base-Backbone interact. energy: 7.210
local terms energy: -315.552488
where:
bonds (distance) C4'-P energy: -65.878
bonds (distance) P-C4' energy: -63.887
flat angles C4'-P-C4' energy: -79.762
flat angles P-C4'-P energy: -35.699
tors. eta vs tors. theta energy: -70.328
Dist. restrs. and SS energy: 6.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -815.828279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.828279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.012670 (E_RNA)
where:
Base-Base interactions energy: -533.368
where: short stacking energy: -203.519
Base-Backbone interact. energy: 1.597
local terms energy: -289.241161
where:
bonds (distance) C4'-P energy: -56.918
bonds (distance) P-C4' energy: -70.863
flat angles C4'-P-C4' energy: -68.523
flat angles P-C4'-P energy: -32.772
tors. eta vs tors. theta energy: -60.165
Dist. restrs. and SS energy: 5.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -673.511076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.511076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.900960 (E_RNA)
where:
Base-Base interactions energy: -407.397
where: short stacking energy: -156.485
Base-Backbone interact. energy: -1.865
local terms energy: -268.638886
where:
bonds (distance) C4'-P energy: -70.942
bonds (distance) P-C4' energy: -66.571
flat angles C4'-P-C4' energy: -66.479
flat angles P-C4'-P energy: -32.703
tors. eta vs tors. theta energy: -31.945
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: 1, replica: 10
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1262.061181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.061181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.483272 (E_RNA)
where:
Base-Base interactions energy: -847.619
where: short stacking energy: -350.922
Base-Backbone interact. energy: -1.453
local terms energy: -417.411412
where:
bonds (distance) C4'-P energy: -73.179
bonds (distance) P-C4' energy: -81.957
flat angles C4'-P-C4' energy: -84.644
flat angles P-C4'-P energy: -59.536
tors. eta vs tors. theta energy: -118.094
Dist. restrs. and SS energy: 4.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1168.943368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.943368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.506317 (E_RNA)
where:
Base-Base interactions energy: -783.912
where: short stacking energy: -306.355
Base-Backbone interact. energy: -1.794
local terms energy: -387.800547
where:
bonds (distance) C4'-P energy: -72.554
bonds (distance) P-C4' energy: -82.164
flat angles C4'-P-C4' energy: -89.495
flat angles P-C4'-P energy: -54.567
tors. eta vs tors. theta energy: -89.020
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1183.866405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.866405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.559045 (E_RNA)
where:
Base-Base interactions energy: -791.812
where: short stacking energy: -338.525
Base-Backbone interact. energy: 5.615
local terms energy: -402.361785
where:
bonds (distance) C4'-P energy: -77.743
bonds (distance) P-C4' energy: -68.771
flat angles C4'-P-C4' energy: -84.419
flat angles P-C4'-P energy: -60.912
tors. eta vs tors. theta energy: -110.517
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: 57
Temperature: 1.050000
Total energy: -1112.261103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.261103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.147663 (E_RNA)
where:
Base-Base interactions energy: -734.705
where: short stacking energy: -297.461
Base-Backbone interact. energy: -0.217
local terms energy: -381.225885
where:
bonds (distance) C4'-P energy: -69.881
bonds (distance) P-C4' energy: -83.355
flat angles C4'-P-C4' energy: -82.923
flat angles P-C4'-P energy: -48.611
tors. eta vs tors. theta energy: -96.456
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: 5, replica: 3
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1020.655580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.655580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.261340 (E_RNA)
where:
Base-Base interactions energy: -674.265
where: short stacking energy: -250.116
Base-Backbone interact. energy: -1.148
local terms energy: -349.848260
where:
bonds (distance) C4'-P energy: -79.968
bonds (distance) P-C4' energy: -66.545
flat angles C4'-P-C4' energy: -73.479
flat angles P-C4'-P energy: -52.285
tors. eta vs tors. theta energy: -77.571
Dist. restrs. and SS energy: 4.606 (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: 57
Temperature: 1.150000
Total energy: -908.540336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.540336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.174891 (E_RNA)
where:
Base-Base interactions energy: -579.620
where: short stacking energy: -240.981
Base-Backbone interact. energy: 1.415
local terms energy: -334.969568
where:
bonds (distance) C4'-P energy: -68.666
bonds (distance) P-C4' energy: -74.887
flat angles C4'-P-C4' energy: -69.741
flat angles P-C4'-P energy: -44.218
tors. eta vs tors. theta energy: -77.457
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: 7, replica: 1
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -855.250725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.250725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.677759 (E_RNA)
where:
Base-Base interactions energy: -553.485
where: short stacking energy: -235.935
Base-Backbone interact. energy: 0.938
local terms energy: -307.130389
where:
bonds (distance) C4'-P energy: -60.885
bonds (distance) P-C4' energy: -62.454
flat angles C4'-P-C4' energy: -69.262
flat angles P-C4'-P energy: -47.951
tors. eta vs tors. theta energy: -66.578
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -894.943596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.943596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.405372 (E_RNA)
where:
Base-Base interactions energy: -597.778
where: short stacking energy: -248.631
Base-Backbone interact. energy: 1.106
local terms energy: -302.733547
where:
bonds (distance) C4'-P energy: -56.166
bonds (distance) P-C4' energy: -50.342
flat angles C4'-P-C4' energy: -75.571
flat angles P-C4'-P energy: -39.722
tors. eta vs tors. theta energy: -80.933
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: 2
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -809.073500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.073500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.906312 (E_RNA)
where:
Base-Base interactions energy: -500.447
where: short stacking energy: -203.908
Base-Backbone interact. energy: -0.729
local terms energy: -315.730950
where:
bonds (distance) C4'-P energy: -67.966
bonds (distance) P-C4' energy: -69.819
flat angles C4'-P-C4' energy: -64.392
flat angles P-C4'-P energy: -49.249
tors. eta vs tors. theta energy: -64.305
Dist. restrs. and SS energy: 7.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -743.613965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.613965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.473059 (E_RNA)
where:
Base-Base interactions energy: -490.258
where: short stacking energy: -206.444
Base-Backbone interact. energy: -0.199
local terms energy: -257.016226
where:
bonds (distance) C4'-P energy: -44.482
bonds (distance) P-C4' energy: -60.400
flat angles C4'-P-C4' energy: -62.397
flat angles P-C4'-P energy: -39.178
tors. eta vs tors. theta energy: -50.559
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: 1, replica: 10
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1293.763122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.763122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.812051 (E_RNA)
where:
Base-Base interactions energy: -861.904
where: short stacking energy: -363.880
Base-Backbone interact. energy: -0.313
local terms energy: -435.594068
where:
bonds (distance) C4'-P energy: -83.454
bonds (distance) P-C4' energy: -75.523
flat angles C4'-P-C4' energy: -93.215
flat angles P-C4'-P energy: -62.388
tors. eta vs tors. theta energy: -121.015
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1201.525946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.525946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.749440 (E_RNA)
where:
Base-Base interactions energy: -817.586
where: short stacking energy: -338.952
Base-Backbone interact. energy: -1.498
local terms energy: -387.665228
where:
bonds (distance) C4'-P energy: -60.831
bonds (distance) P-C4' energy: -83.424
flat angles C4'-P-C4' energy: -84.111
flat angles P-C4'-P energy: -51.565
tors. eta vs tors. theta energy: -107.734
Dist. restrs. and SS energy: 5.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1159.140170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.140170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.424908 (E_RNA)
where:
Base-Base interactions energy: -774.978
where: short stacking energy: -326.581
Base-Backbone interact. energy: -0.732
local terms energy: -388.714555
where:
bonds (distance) C4'-P energy: -69.151
bonds (distance) P-C4' energy: -79.866
flat angles C4'-P-C4' energy: -82.602
flat angles P-C4'-P energy: -51.329
tors. eta vs tors. theta energy: -105.767
Dist. restrs. and SS energy: 5.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1127.470239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.470239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.313538 (E_RNA)
where:
Base-Base interactions energy: -754.182
where: short stacking energy: -322.011
Base-Backbone interact. energy: -1.054
local terms energy: -376.077710
where:
bonds (distance) C4'-P energy: -74.851
bonds (distance) P-C4' energy: -69.232
flat angles C4'-P-C4' energy: -87.658
flat angles P-C4'-P energy: -46.001
tors. eta vs tors. theta energy: -98.336
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1019.787621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.787621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.938511 (E_RNA)
where:
Base-Base interactions energy: -679.530
where: short stacking energy: -273.817
Base-Backbone interact. energy: -2.146
local terms energy: -342.262328
where:
bonds (distance) C4'-P energy: -69.472
bonds (distance) P-C4' energy: -73.956
flat angles C4'-P-C4' energy: -80.751
flat angles P-C4'-P energy: -43.591
tors. eta vs tors. theta energy: -74.492
Dist. restrs. and SS energy: 4.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -942.390634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.390634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.076280 (E_RNA)
where:
Base-Base interactions energy: -606.420
where: short stacking energy: -282.492
Base-Backbone interact. energy: 1.544
local terms energy: -342.199703
where:
bonds (distance) C4'-P energy: -62.482
bonds (distance) P-C4' energy: -72.933
flat angles C4'-P-C4' energy: -74.527
flat angles P-C4'-P energy: -47.373
tors. eta vs tors. theta energy: -84.884
Dist. restrs. and SS energy: 4.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -931.126325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.126325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.780146 (E_RNA)
where:
Base-Base interactions energy: -607.503
where: short stacking energy: -244.891
Base-Backbone interact. energy: 4.950
local terms energy: -332.227239
where:
bonds (distance) C4'-P energy: -70.494
bonds (distance) P-C4' energy: -69.050
flat angles C4'-P-C4' energy: -74.856
flat angles P-C4'-P energy: -47.788
tors. eta vs tors. theta energy: -70.038
Dist. restrs. and SS energy: 3.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -831.439845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.439845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.104573 (E_RNA)
where:
Base-Base interactions energy: -515.262
where: short stacking energy: -213.086
Base-Backbone interact. energy: -0.089
local terms energy: -320.753794
where:
bonds (distance) C4'-P energy: -63.674
bonds (distance) P-C4' energy: -74.483
flat angles C4'-P-C4' energy: -69.522
flat angles P-C4'-P energy: -47.210
tors. eta vs tors. theta energy: -65.865
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -757.459292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.459292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.032222 (E_RNA)
where:
Base-Base interactions energy: -476.100
where: short stacking energy: -187.866
Base-Backbone interact. energy: -0.903
local terms energy: -286.029088
where:
bonds (distance) C4'-P energy: -69.465
bonds (distance) P-C4' energy: -46.020
flat angles C4'-P-C4' energy: -77.617
flat angles P-C4'-P energy: -37.754
tors. eta vs tors. theta energy: -55.173
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: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -735.005623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.005623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.164465 (E_RNA)
where:
Base-Base interactions energy: -469.995
where: short stacking energy: -195.902
Base-Backbone interact. energy: -1.659
local terms energy: -272.510681
where:
bonds (distance) C4'-P energy: -64.010
bonds (distance) P-C4' energy: -54.938
flat angles C4'-P-C4' energy: -70.443
flat angles P-C4'-P energy: -29.564
tors. eta vs tors. theta energy: -53.556
Dist. restrs. and SS energy: 9.159 (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: 10
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1264.967118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.967118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.057687 (E_RNA)
where:
Base-Base interactions energy: -842.531
where: short stacking energy: -361.080
Base-Backbone interact. energy: -0.907
local terms energy: -425.619918
where:
bonds (distance) C4'-P energy: -79.577
bonds (distance) P-C4' energy: -75.974
flat angles C4'-P-C4' energy: -92.258
flat angles P-C4'-P energy: -61.194
tors. eta vs tors. theta energy: -116.617
Dist. restrs. and SS energy: 4.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1209.060452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.060452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.430904 (E_RNA)
where:
Base-Base interactions energy: -807.507
where: short stacking energy: -339.111
Base-Backbone interact. energy: 0.016
local terms energy: -404.939553
where:
bonds (distance) C4'-P energy: -84.375
bonds (distance) P-C4' energy: -66.163
flat angles C4'-P-C4' energy: -78.144
flat angles P-C4'-P energy: -69.557
tors. eta vs tors. theta energy: -106.700
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1162.454333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.454333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.812788 (E_RNA)
where:
Base-Base interactions energy: -768.141
where: short stacking energy: -314.757
Base-Backbone interact. energy: 0.573
local terms energy: -399.244896
where:
bonds (distance) C4'-P energy: -76.870
bonds (distance) P-C4' energy: -82.984
flat angles C4'-P-C4' energy: -87.207
flat angles P-C4'-P energy: -53.067
tors. eta vs tors. theta energy: -99.116
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1093.439233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.439233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.957284 (E_RNA)
where:
Base-Base interactions energy: -720.839
where: short stacking energy: -298.743
Base-Backbone interact. energy: -0.791
local terms energy: -376.327241
where:
bonds (distance) C4'-P energy: -64.260
bonds (distance) P-C4' energy: -79.528
flat angles C4'-P-C4' energy: -84.200
flat angles P-C4'-P energy: -50.730
tors. eta vs tors. theta energy: -97.610
Dist. restrs. and SS energy: 4.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1032.345651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.345651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.423917 (E_RNA)
where:
Base-Base interactions energy: -677.060
where: short stacking energy: -255.620
Base-Backbone interact. energy: -2.462
local terms energy: -356.902340
where:
bonds (distance) C4'-P energy: -77.723
bonds (distance) P-C4' energy: -68.074
flat angles C4'-P-C4' energy: -81.243
flat angles P-C4'-P energy: -53.606
tors. eta vs tors. theta energy: -76.256
Dist. restrs. and SS energy: 4.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -923.701964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.877012 (E_RNA)
where:
Base-Base interactions energy: -570.279
where: short stacking energy: -249.433
Base-Backbone interact. energy: 3.168
local terms energy: -360.766321
where:
bonds (distance) C4'-P energy: -75.344
bonds (distance) P-C4' energy: -83.431
flat angles C4'-P-C4' energy: -72.531
flat angles P-C4'-P energy: -54.965
tors. eta vs tors. theta energy: -74.495
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -913.381465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.381465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.870972 (E_RNA)
where:
Base-Base interactions energy: -569.286
where: short stacking energy: -247.027
Base-Backbone interact. energy: -3.744
local terms energy: -345.841387
where:
bonds (distance) C4'-P energy: -80.699
bonds (distance) P-C4' energy: -71.218
flat angles C4'-P-C4' energy: -79.506
flat angles P-C4'-P energy: -48.496
tors. eta vs tors. theta energy: -65.923
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: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -826.341698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.341698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.090381 (E_RNA)
where:
Base-Base interactions energy: -508.332
where: short stacking energy: -209.544
Base-Backbone interact. energy: 1.563
local terms energy: -324.321229
where:
bonds (distance) C4'-P energy: -69.658
bonds (distance) P-C4' energy: -71.557
flat angles C4'-P-C4' energy: -76.712
flat angles P-C4'-P energy: -40.242
tors. eta vs tors. theta energy: -66.153
Dist. restrs. and SS energy: 4.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -794.240620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.240620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.972772 (E_RNA)
where:
Base-Base interactions energy: -504.029
where: short stacking energy: -211.500
Base-Backbone interact. energy: -1.372
local terms energy: -293.571604
where:
bonds (distance) C4'-P energy: -66.657
bonds (distance) P-C4' energy: -67.826
flat angles C4'-P-C4' energy: -70.036
flat angles P-C4'-P energy: -42.148
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 4.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -740.231668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.231668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.246203 (E_RNA)
where:
Base-Base interactions energy: -471.493
where: short stacking energy: -190.165
Base-Backbone interact. energy: 0.061
local terms energy: -280.814059
where:
bonds (distance) C4'-P energy: -49.724
bonds (distance) P-C4' energy: -72.892
flat angles C4'-P-C4' energy: -63.863
flat angles P-C4'-P energy: -42.887
tors. eta vs tors. theta energy: -51.448
Dist. restrs. and SS energy: 12.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1267.239225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.239225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.861016 (E_RNA)
where:
Base-Base interactions energy: -855.484
where: short stacking energy: -329.819
Base-Backbone interact. energy: -2.161
local terms energy: -414.215211
where:
bonds (distance) C4'-P energy: -89.824
bonds (distance) P-C4' energy: -75.238
flat angles C4'-P-C4' energy: -78.808
flat angles P-C4'-P energy: -56.812
tors. eta vs tors. theta energy: -113.534
Dist. restrs. and SS energy: 4.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1175.988342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.988342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.009815 (E_RNA)
where:
Base-Base interactions energy: -803.870
where: short stacking energy: -332.328
Base-Backbone interact. energy: -2.280
local terms energy: -373.859445
where:
bonds (distance) C4'-P energy: -62.843
bonds (distance) P-C4' energy: -73.237
flat angles C4'-P-C4' energy: -75.682
flat angles P-C4'-P energy: -60.303
tors. eta vs tors. theta energy: -101.795
Dist. restrs. and SS energy: 4.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1155.445977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.445977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.099300 (E_RNA)
where:
Base-Base interactions energy: -764.129
where: short stacking energy: -324.729
Base-Backbone interact. energy: -0.683
local terms energy: -395.287388
where:
bonds (distance) C4'-P energy: -72.391
bonds (distance) P-C4' energy: -76.907
flat angles C4'-P-C4' energy: -84.122
flat angles P-C4'-P energy: -62.316
tors. eta vs tors. theta energy: -99.551
Dist. restrs. and SS energy: 4.653 (S_DIST_RNA)
chem. 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: -1101.761715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.761715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.988080 (E_RNA)
where:
Base-Base interactions energy: -719.943
where: short stacking energy: -294.068
Base-Backbone interact. energy: -1.618
local terms energy: -385.427743
where:
bonds (distance) C4'-P energy: -74.015
bonds (distance) P-C4' energy: -67.211
flat angles C4'-P-C4' energy: -78.860
flat angles P-C4'-P energy: -49.912
tors. eta vs tors. theta energy: -115.430
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: 5, replica: 3
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1028.841205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.841205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.119643 (E_RNA)
where:
Base-Base interactions energy: -693.050
where: short stacking energy: -270.773
Base-Backbone interact. energy: -2.120
local terms energy: -337.950124
where:
bonds (distance) C4'-P energy: -48.672
bonds (distance) P-C4' energy: -67.445
flat angles C4'-P-C4' energy: -69.318
flat angles P-C4'-P energy: -58.799
tors. eta vs tors. theta energy: -93.716
Dist. restrs. and SS energy: 4.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -900.011417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.011417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.279639 (E_RNA)
where:
Base-Base interactions energy: -589.722
where: short stacking energy: -245.122
Base-Backbone interact. energy: -1.877
local terms energy: -314.680909
where:
bonds (distance) C4'-P energy: -76.864
bonds (distance) P-C4' energy: -56.635
flat angles C4'-P-C4' energy: -71.869
flat angles P-C4'-P energy: -40.573
tors. eta vs tors. theta energy: -68.740
Dist. restrs. and SS energy: 6.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -849.775193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.775193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.298852 (E_RNA)
where:
Base-Base interactions energy: -545.348
where: short stacking energy: -224.738
Base-Backbone interact. energy: 3.317
local terms energy: -313.267453
where:
bonds (distance) C4'-P energy: -67.569
bonds (distance) P-C4' energy: -68.186
flat angles C4'-P-C4' energy: -74.967
flat angles P-C4'-P energy: -43.178
tors. eta vs tors. theta energy: -59.367
Dist. restrs. and SS energy: 5.524 (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: 1
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -830.565365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.565365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.157209 (E_RNA)
where:
Base-Base interactions energy: -562.065
where: short stacking energy: -243.684
Base-Backbone interact. energy: 5.413
local terms energy: -278.505241
where:
bonds (distance) C4'-P energy: -63.961
bonds (distance) P-C4' energy: -46.991
flat angles C4'-P-C4' energy: -66.749
flat angles P-C4'-P energy: -35.866
tors. eta vs tors. theta energy: -64.939
Dist. restrs. and SS energy: 4.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -784.023805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.023805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.781770 (E_RNA)
where:
Base-Base interactions energy: -507.054
where: short stacking energy: -209.204
Base-Backbone interact. energy: -0.330
local terms energy: -283.397605
where:
bonds (distance) C4'-P energy: -71.429
bonds (distance) P-C4' energy: -60.364
flat angles C4'-P-C4' energy: -59.335
flat angles P-C4'-P energy: -31.904
tors. eta vs tors. theta energy: -60.365
Dist. restrs. and SS energy: 6.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -740.932685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.932685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.489506 (E_RNA)
where:
Base-Base interactions energy: -467.588
where: short stacking energy: -167.995
Base-Backbone interact. energy: 0.474
local terms energy: -279.375710
where:
bonds (distance) C4'-P energy: -69.600
bonds (distance) P-C4' energy: -53.739
flat angles C4'-P-C4' energy: -72.251
flat angles P-C4'-P energy: -29.323
tors. eta vs tors. theta energy: -54.462
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: 10
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1260.507295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.482793 (E_RNA)
where:
Base-Base interactions energy: -842.882
where: short stacking energy: -325.461
Base-Backbone interact. energy: -0.206
local terms energy: -421.394101
where:
bonds (distance) C4'-P energy: -81.040
bonds (distance) P-C4' energy: -80.021
flat angles C4'-P-C4' energy: -82.680
flat angles P-C4'-P energy: -58.606
tors. eta vs tors. theta energy: -119.047
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1198.362222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.362222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.264559 (E_RNA)
where:
Base-Base interactions energy: -793.537
where: short stacking energy: -333.913
Base-Backbone interact. energy: 0.662
local terms energy: -409.389143
where:
bonds (distance) C4'-P energy: -75.136
bonds (distance) P-C4' energy: -84.462
flat angles C4'-P-C4' energy: -87.716
flat angles P-C4'-P energy: -51.576
tors. eta vs tors. theta energy: -110.499
Dist. restrs. and SS energy: 3.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1131.101302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.101302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.247266 (E_RNA)
where:
Base-Base interactions energy: -750.968
where: short stacking energy: -303.188
Base-Backbone interact. energy: -1.472
local terms energy: -382.807776
where:
bonds (distance) C4'-P energy: -72.425
bonds (distance) P-C4' energy: -79.944
flat angles C4'-P-C4' energy: -79.917
flat angles P-C4'-P energy: -57.995
tors. eta vs tors. theta energy: -92.527
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: 4, replica: 7
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1129.800392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.800392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.534185 (E_RNA)
where:
Base-Base interactions energy: -750.357
where: short stacking energy: -307.285
Base-Backbone interact. energy: -0.422
local terms energy: -382.755323
where:
bonds (distance) C4'-P energy: -71.711
bonds (distance) P-C4' energy: -66.195
flat angles C4'-P-C4' energy: -90.830
flat angles P-C4'-P energy: -45.662
tors. eta vs tors. theta energy: -108.357
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1042.461844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.461844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.538995 (E_RNA)
where:
Base-Base interactions energy: -707.848
where: short stacking energy: -286.129
Base-Backbone interact. energy: -1.281
local terms energy: -338.409366
where:
bonds (distance) C4'-P energy: -61.650
bonds (distance) P-C4' energy: -64.523
flat angles C4'-P-C4' energy: -83.387
flat angles P-C4'-P energy: -45.498
tors. eta vs tors. theta energy: -83.350
Dist. restrs. and SS energy: 5.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -899.609638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.609638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.499780 (E_RNA)
where:
Base-Base interactions energy: -565.341
where: short stacking energy: -212.099
Base-Backbone interact. energy: -2.780
local terms energy: -335.379577
where:
bonds (distance) C4'-P energy: -68.226
bonds (distance) P-C4' energy: -66.436
flat angles C4'-P-C4' energy: -81.502
flat angles P-C4'-P energy: -56.606
tors. eta vs tors. theta energy: -62.610
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: 7, replica: 8
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -883.519263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.519263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.799794 (E_RNA)
where:
Base-Base interactions energy: -589.205
where: short stacking energy: -230.520
Base-Backbone interact. energy: -2.583
local terms energy: -298.012467
where:
bonds (distance) C4'-P energy: -64.315
bonds (distance) P-C4' energy: -69.671
flat angles C4'-P-C4' energy: -65.270
flat angles P-C4'-P energy: -38.806
tors. eta vs tors. theta energy: -59.950
Dist. restrs. and SS energy: 6.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -796.975856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.975856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.478674 (E_RNA)
where:
Base-Base interactions energy: -519.836
where: short stacking energy: -201.832
Base-Backbone interact. energy: -1.937
local terms energy: -279.705686
where:
bonds (distance) C4'-P energy: -56.247
bonds (distance) P-C4' energy: -62.690
flat angles C4'-P-C4' energy: -78.383
flat angles P-C4'-P energy: -35.542
tors. eta vs tors. theta energy: -46.844
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: 2
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -801.394534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.394534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.617988 (E_RNA)
where:
Base-Base interactions energy: -498.471
where: short stacking energy: -188.086
Base-Backbone interact. energy: -0.433
local terms energy: -306.713797
where:
bonds (distance) C4'-P energy: -57.510
bonds (distance) P-C4' energy: -72.695
flat angles C4'-P-C4' energy: -66.495
flat angles P-C4'-P energy: -52.521
tors. eta vs tors. theta energy: -57.492
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: 10, replica: 5
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -728.824485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.824485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.534065 (E_RNA)
where:
Base-Base interactions energy: -469.532
where: short stacking energy: -209.042
Base-Backbone interact. energy: 3.497
local terms energy: -269.499352
where:
bonds (distance) C4'-P energy: -68.903
bonds (distance) P-C4' energy: -57.609
flat angles C4'-P-C4' energy: -61.725
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -56.613
Dist. restrs. and SS energy: 6.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1259.793571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.793571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.838202 (E_RNA)
where:
Base-Base interactions energy: -858.147
where: short stacking energy: -346.023
Base-Backbone interact. energy: -0.617
local terms energy: -405.074141
where:
bonds (distance) C4'-P energy: -71.641
bonds (distance) P-C4' energy: -69.491
flat angles C4'-P-C4' energy: -94.588
flat angles P-C4'-P energy: -56.569
tors. eta vs tors. theta energy: -112.786
Dist. restrs. and SS energy: 4.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1170.335915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.335915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.611414 (E_RNA)
where:
Base-Base interactions energy: -780.001
where: short stacking energy: -319.446
Base-Backbone interact. energy: -0.461
local terms energy: -394.149416
where:
bonds (distance) C4'-P energy: -77.885
bonds (distance) P-C4' energy: -84.405
flat angles C4'-P-C4' energy: -81.091
flat angles P-C4'-P energy: -52.733
tors. eta vs tors. theta energy: -98.035
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1084.834400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.834400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.365875 (E_RNA)
where:
Base-Base interactions energy: -714.726
where: short stacking energy: -277.753
Base-Backbone interact. energy: 6.957
local terms energy: -380.596524
where:
bonds (distance) C4'-P energy: -74.021
bonds (distance) P-C4' energy: -74.786
flat angles C4'-P-C4' energy: -79.435
flat angles P-C4'-P energy: -66.637
tors. eta vs tors. theta energy: -85.718
Dist. restrs. and SS energy: 3.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1085.739026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.739026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.655095 (E_RNA)
where:
Base-Base interactions energy: -728.484
where: short stacking energy: -291.526
Base-Backbone interact. energy: -1.287
local terms energy: -360.883535
where:
bonds (distance) C4'-P energy: -68.262
bonds (distance) P-C4' energy: -67.411
flat angles C4'-P-C4' energy: -72.969
flat angles P-C4'-P energy: -51.992
tors. eta vs tors. theta energy: -100.250
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: 5, replica: 3
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -993.675379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.675379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.623720 (E_RNA)
where:
Base-Base interactions energy: -680.524
where: short stacking energy: -244.993
Base-Backbone interact. energy: -0.870
local terms energy: -316.229492
where:
bonds (distance) C4'-P energy: -69.281
bonds (distance) P-C4' energy: -66.550
flat angles C4'-P-C4' energy: -64.844
flat angles P-C4'-P energy: -38.762
tors. eta vs tors. theta energy: -76.793
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: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -881.392029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.392029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.902858 (E_RNA)
where:
Base-Base interactions energy: -578.484
where: short stacking energy: -229.374
Base-Backbone interact. energy: -1.026
local terms energy: -309.392506
where:
bonds (distance) C4'-P energy: -61.001
bonds (distance) P-C4' energy: -70.551
flat angles C4'-P-C4' energy: -76.283
flat angles P-C4'-P energy: -38.631
tors. eta vs tors. theta energy: -62.927
Dist. restrs. and SS energy: 7.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -880.921846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.921846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.104131 (E_RNA)
where:
Base-Base interactions energy: -580.286
where: short stacking energy: -239.038
Base-Backbone interact. energy: 4.043
local terms energy: -308.861212
where:
bonds (distance) C4'-P energy: -64.565
bonds (distance) P-C4' energy: -70.291
flat angles C4'-P-C4' energy: -60.872
flat angles P-C4'-P energy: -41.750
tors. eta vs tors. theta energy: -71.384
Dist. restrs. and SS energy: 4.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -809.519229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.519229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.882276 (E_RNA)
where:
Base-Base interactions energy: -508.096
where: short stacking energy: -198.881
Base-Backbone interact. energy: -0.423
local terms energy: -304.362745
where:
bonds (distance) C4'-P energy: -63.829
bonds (distance) P-C4' energy: -77.712
flat angles C4'-P-C4' energy: -62.097
flat angles P-C4'-P energy: -44.285
tors. eta vs tors. theta energy: -56.439
Dist. restrs. and SS energy: 3.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -771.870367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.870367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.154737 (E_RNA)
where:
Base-Base interactions energy: -484.539
where: short stacking energy: -196.038
Base-Backbone interact. energy: 1.644
local terms energy: -296.259873
where:
bonds (distance) C4'-P energy: -57.769
bonds (distance) P-C4' energy: -68.455
flat angles C4'-P-C4' energy: -70.777
flat angles P-C4'-P energy: -41.054
tors. eta vs tors. theta energy: -58.205
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -769.770845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.770845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.464053 (E_RNA)
where:
Base-Base interactions energy: -495.238
where: short stacking energy: -211.807
Base-Backbone interact. energy: 0.033
local terms energy: -285.258712
where:
bonds (distance) C4'-P energy: -70.839
bonds (distance) P-C4' energy: -55.538
flat angles C4'-P-C4' energy: -71.903
flat angles P-C4'-P energy: -35.173
tors. eta vs tors. theta energy: -51.806
Dist. restrs. and SS energy: 10.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1267.864248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.864248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.024430 (E_RNA)
where:
Base-Base interactions energy: -859.802
where: short stacking energy: -360.409
Base-Backbone interact. energy: -1.389
local terms energy: -410.834183
where:
bonds (distance) C4'-P energy: -76.426
bonds (distance) P-C4' energy: -75.754
flat angles C4'-P-C4' energy: -82.329
flat angles P-C4'-P energy: -58.840
tors. eta vs tors. theta energy: -117.485
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: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1184.619773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.619773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.967048 (E_RNA)
where:
Base-Base interactions energy: -797.452
where: short stacking energy: -340.056
Base-Backbone interact. energy: 1.002
local terms energy: -392.516707
where:
bonds (distance) C4'-P energy: -76.491
bonds (distance) P-C4' energy: -69.003
flat angles C4'-P-C4' energy: -83.046
flat angles P-C4'-P energy: -51.962
tors. eta vs tors. theta energy: -112.014
Dist. restrs. and SS energy: 4.347 (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: 9
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1140.591603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.591603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.317509 (E_RNA)
where:
Base-Base interactions energy: -750.457
where: short stacking energy: -289.028
Base-Backbone interact. energy: -2.499
local terms energy: -392.361718
where:
bonds (distance) C4'-P energy: -76.249
bonds (distance) P-C4' energy: -81.082
flat angles C4'-P-C4' energy: -77.866
flat angles P-C4'-P energy: -63.240
tors. eta vs tors. theta energy: -93.924
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: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1112.655556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.655556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.297153 (E_RNA)
where:
Base-Base interactions energy: -739.760
where: short stacking energy: -318.051
Base-Backbone interact. energy: -2.398
local terms energy: -375.139089
where:
bonds (distance) C4'-P energy: -70.027
bonds (distance) P-C4' energy: -80.278
flat angles C4'-P-C4' energy: -72.892
flat angles P-C4'-P energy: -45.908
tors. eta vs tors. theta energy: -106.035
Dist. restrs. and SS energy: 4.642 (S_DIST_RNA)
chem. 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: -1026.314507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.314507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.800777 (E_RNA)
where:
Base-Base interactions energy: -683.907
where: short stacking energy: -277.928
Base-Backbone interact. energy: -2.742
local terms energy: -345.152042
where:
bonds (distance) C4'-P energy: -62.506
bonds (distance) P-C4' energy: -72.596
flat angles C4'-P-C4' energy: -78.209
flat angles P-C4'-P energy: -46.835
tors. eta vs tors. theta energy: -85.006
Dist. restrs. and SS energy: 5.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -890.404275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.404275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.559329 (E_RNA)
where:
Base-Base interactions energy: -560.392
where: short stacking energy: -222.490
Base-Backbone interact. energy: -1.147
local terms energy: -334.020016
where:
bonds (distance) C4'-P energy: -68.799
bonds (distance) P-C4' energy: -73.976
flat angles C4'-P-C4' energy: -67.068
flat angles P-C4'-P energy: -46.739
tors. eta vs tors. theta energy: -77.437
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -851.062379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.062379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.322271 (E_RNA)
where:
Base-Base interactions energy: -520.544
where: short stacking energy: -205.180
Base-Backbone interact. energy: -0.747
local terms energy: -334.031443
where:
bonds (distance) C4'-P energy: -63.287
bonds (distance) P-C4' energy: -65.624
flat angles C4'-P-C4' energy: -72.413
flat angles P-C4'-P energy: -53.191
tors. eta vs tors. theta energy: -79.516
Dist. restrs. and SS energy: 4.260 (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: 5
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -857.651784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.651784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.425477 (E_RNA)
where:
Base-Base interactions energy: -553.086
where: short stacking energy: -219.315
Base-Backbone interact. energy: -0.586
local terms energy: -312.753548
where:
bonds (distance) C4'-P energy: -63.922
bonds (distance) P-C4' energy: -69.296
flat angles C4'-P-C4' energy: -71.457
flat angles P-C4'-P energy: -41.220
tors. eta vs tors. theta energy: -66.859
Dist. restrs. and SS energy: 8.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -811.941253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.941253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.255404 (E_RNA)
where:
Base-Base interactions energy: -519.310
where: short stacking energy: -214.874
Base-Backbone interact. energy: -2.708
local terms energy: -294.237293
where:
bonds (distance) C4'-P energy: -64.880
bonds (distance) P-C4' energy: -66.853
flat angles C4'-P-C4' energy: -61.469
flat angles P-C4'-P energy: -41.317
tors. eta vs tors. theta energy: -59.719
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -749.672208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.672208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.802386 (E_RNA)
where:
Base-Base interactions energy: -465.306
where: short stacking energy: -188.673
Base-Backbone interact. energy: 1.113
local terms energy: -295.609233
where:
bonds (distance) C4'-P energy: -57.385
bonds (distance) P-C4' energy: -72.757
flat angles C4'-P-C4' energy: -64.988
flat angles P-C4'-P energy: -43.928
tors. eta vs tors. theta energy: -56.552
Dist. restrs. and SS energy: 10.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1269.678291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.678291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.404515 (E_RNA)
where:
Base-Base interactions energy: -843.430
where: short stacking energy: -352.380
Base-Backbone interact. energy: -0.954
local terms energy: -430.019754
where:
bonds (distance) C4'-P energy: -71.630
bonds (distance) P-C4' energy: -90.509
flat angles C4'-P-C4' energy: -88.695
flat angles P-C4'-P energy: -57.723
tors. eta vs tors. theta energy: -121.464
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: 2, replica: 4
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1203.348225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.827623 (E_RNA)
where:
Base-Base interactions energy: -806.730
where: short stacking energy: -317.601
Base-Backbone interact. energy: -2.447
local terms energy: -398.651264
where:
bonds (distance) C4'-P energy: -79.001
bonds (distance) P-C4' energy: -80.735
flat angles C4'-P-C4' energy: -73.714
flat angles P-C4'-P energy: -54.946
tors. eta vs tors. theta energy: -110.255
Dist. restrs. and SS energy: 4.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1116.425265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.425265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.777599 (E_RNA)
where:
Base-Base interactions energy: -730.407
where: short stacking energy: -306.422
Base-Backbone interact. energy: -1.395
local terms energy: -388.976409
where:
bonds (distance) C4'-P energy: -76.645
bonds (distance) P-C4' energy: -75.481
flat angles C4'-P-C4' energy: -79.955
flat angles P-C4'-P energy: -54.367
tors. eta vs tors. theta energy: -102.529
Dist. restrs. and SS energy: 4.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1094.461274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.461274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.913225 (E_RNA)
where:
Base-Base interactions energy: -738.558
where: short stacking energy: -287.939
Base-Backbone interact. energy: -0.982
local terms energy: -359.373090
where:
bonds (distance) C4'-P energy: -78.313
bonds (distance) P-C4' energy: -71.957
flat angles C4'-P-C4' energy: -74.821
flat angles P-C4'-P energy: -44.200
tors. eta vs tors. theta energy: -90.082
Dist. restrs. and SS energy: 4.452 (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: 3
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1053.927863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.927863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.040602 (E_RNA)
where:
Base-Base interactions energy: -677.549
where: short stacking energy: -265.545
Base-Backbone interact. energy: -2.884
local terms energy: -377.607569
where:
bonds (distance) C4'-P energy: -70.714
bonds (distance) P-C4' energy: -68.920
flat angles C4'-P-C4' energy: -91.227
flat angles P-C4'-P energy: -55.435
tors. eta vs tors. theta energy: -91.312
Dist. restrs. and SS energy: 4.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -854.370549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.370549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.961655 (E_RNA)
where:
Base-Base interactions energy: -543.785
where: short stacking energy: -230.513
Base-Backbone interact. energy: -0.344
local terms energy: -317.832847
where:
bonds (distance) C4'-P energy: -68.354
bonds (distance) P-C4' energy: -64.686
flat angles C4'-P-C4' energy: -62.526
flat angles P-C4'-P energy: -59.486
tors. eta vs tors. theta energy: -62.780
Dist. restrs. and SS energy: 7.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -885.779262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.779262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.145294 (E_RNA)
where:
Base-Base interactions energy: -570.700
where: short stacking energy: -212.469
Base-Backbone interact. energy: 2.606
local terms energy: -322.051986
where:
bonds (distance) C4'-P energy: -68.831
bonds (distance) P-C4' energy: -75.617
flat angles C4'-P-C4' energy: -66.549
flat angles P-C4'-P energy: -34.396
tors. eta vs tors. theta energy: -76.660
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -825.084754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.084754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.872888 (E_RNA)
where:
Base-Base interactions energy: -523.298
where: short stacking energy: -211.439
Base-Backbone interact. energy: 2.823
local terms energy: -309.398140
where:
bonds (distance) C4'-P energy: -70.047
bonds (distance) P-C4' energy: -74.482
flat angles C4'-P-C4' energy: -64.136
flat angles P-C4'-P energy: -47.197
tors. eta vs tors. theta energy: -53.536
Dist. restrs. and SS energy: 4.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -781.097629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.097629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.468761 (E_RNA)
where:
Base-Base interactions energy: -481.912
where: short stacking energy: -186.100
Base-Backbone interact. energy: -0.530
local terms energy: -304.026180
where:
bonds (distance) C4'-P energy: -60.478
bonds (distance) P-C4' energy: -73.974
flat angles C4'-P-C4' energy: -68.791
flat angles P-C4'-P energy: -51.337
tors. eta vs tors. theta energy: -49.446
Dist. restrs. and SS energy: 5.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -761.022432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.022432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.897824 (E_RNA)
where:
Base-Base interactions energy: -487.605
where: short stacking energy: -208.204
Base-Backbone interact. energy: 1.519
local terms energy: -279.811454
where:
bonds (distance) C4'-P energy: -59.106
bonds (distance) P-C4' energy: -59.767
flat angles C4'-P-C4' energy: -61.119
flat angles P-C4'-P energy: -41.169
tors. eta vs tors. theta energy: -58.651
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1268.697628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.697628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.907352 (E_RNA)
where:
Base-Base interactions energy: -849.135
where: short stacking energy: -345.467
Base-Backbone interact. energy: -1.084
local terms energy: -422.688861
where:
bonds (distance) C4'-P energy: -78.867
bonds (distance) P-C4' energy: -81.932
flat angles C4'-P-C4' energy: -89.241
flat angles P-C4'-P energy: -48.875
tors. eta vs tors. theta energy: -123.774
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1192.669393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.669393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.227369 (E_RNA)
where:
Base-Base interactions energy: -794.284
where: short stacking energy: -327.396
Base-Backbone interact. energy: -1.270
local terms energy: -402.673632
where:
bonds (distance) C4'-P energy: -66.456
bonds (distance) P-C4' energy: -80.981
flat angles C4'-P-C4' energy: -89.859
flat angles P-C4'-P energy: -57.185
tors. eta vs tors. theta energy: -108.193
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: 3, replica: 7
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1151.858898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.667655 (E_RNA)
where:
Base-Base interactions energy: -767.179
where: short stacking energy: -333.928
Base-Backbone interact. energy: -0.452
local terms energy: -389.036265
where:
bonds (distance) C4'-P energy: -71.006
bonds (distance) P-C4' energy: -68.799
flat angles C4'-P-C4' energy: -77.389
flat angles P-C4'-P energy: -57.691
tors. eta vs tors. theta energy: -114.151
Dist. restrs. and SS energy: 4.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1054.068608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.068608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.958259 (E_RNA)
where:
Base-Base interactions energy: -684.057
where: short stacking energy: -292.575
Base-Backbone interact. energy: -1.638
local terms energy: -372.263271
where:
bonds (distance) C4'-P energy: -62.214
bonds (distance) P-C4' energy: -79.180
flat angles C4'-P-C4' energy: -77.605
flat angles P-C4'-P energy: -59.124
tors. eta vs tors. theta energy: -94.140
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: 5, replica: 3
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1002.697322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.697322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.684741 (E_RNA)
where:
Base-Base interactions energy: -665.660
where: short stacking energy: -273.167
Base-Backbone interact. energy: -2.766
local terms energy: -338.259224
where:
bonds (distance) C4'-P energy: -68.055
bonds (distance) P-C4' energy: -66.422
flat angles C4'-P-C4' energy: -71.853
flat angles P-C4'-P energy: -55.709
tors. eta vs tors. theta energy: -76.220
Dist. restrs. and SS energy: 3.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -932.705360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.705360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.932506 (E_RNA)
where:
Base-Base interactions energy: -603.371
where: short stacking energy: -235.513
Base-Backbone interact. energy: -0.713
local terms energy: -333.847969
where:
bonds (distance) C4'-P energy: -80.315
bonds (distance) P-C4' energy: -66.818
flat angles C4'-P-C4' energy: -71.672
flat angles P-C4'-P energy: -36.480
tors. eta vs tors. theta energy: -78.563
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: 7, replica: 6
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -861.335764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.335764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.489493 (E_RNA)
where:
Base-Base interactions energy: -573.448
where: short stacking energy: -231.820
Base-Backbone interact. energy: 0.505
local terms energy: -292.545808
where:
bonds (distance) C4'-P energy: -59.748
bonds (distance) P-C4' energy: -64.143
flat angles C4'-P-C4' energy: -71.875
flat angles P-C4'-P energy: -31.400
tors. eta vs tors. theta energy: -65.379
Dist. restrs. and SS energy: 4.154 (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: 2
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -820.417631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.417631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.784809 (E_RNA)
where:
Base-Base interactions energy: -537.905
where: short stacking energy: -231.252
Base-Backbone interact. energy: -0.683
local terms energy: -288.197639
where:
bonds (distance) C4'-P energy: -52.675
bonds (distance) P-C4' energy: -67.449
flat angles C4'-P-C4' energy: -58.402
flat angles P-C4'-P energy: -47.482
tors. eta vs tors. theta energy: -62.190
Dist. restrs. and SS energy: 6.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -775.084453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.084453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.731939 (E_RNA)
where:
Base-Base interactions energy: -472.279
where: short stacking energy: -194.747
Base-Backbone interact. energy: -3.457
local terms energy: -306.996445
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -66.709
flat angles C4'-P-C4' energy: -73.834
flat angles P-C4'-P energy: -53.006
tors. eta vs tors. theta energy: -51.669
Dist. restrs. and SS energy: 7.647 (S_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: 65
Temperature: 1.350000
Total energy: -754.620445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.620445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.791450 (E_RNA)
where:
Base-Base interactions energy: -474.822
where: short stacking energy: -192.168
Base-Backbone interact. energy: -1.668
local terms energy: -280.302418
where:
bonds (distance) C4'-P energy: -67.166
bonds (distance) P-C4' energy: -65.297
flat angles C4'-P-C4' energy: -53.434
flat angles P-C4'-P energy: -43.945
tors. eta vs tors. theta energy: -50.460
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1269.488200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.488200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.420448 (E_RNA)
where:
Base-Base interactions energy: -832.039
where: short stacking energy: -329.374
Base-Backbone interact. energy: 0.043
local terms energy: -442.424310
where:
bonds (distance) C4'-P energy: -82.659
bonds (distance) P-C4' energy: -84.122
flat angles C4'-P-C4' energy: -92.871
flat angles P-C4'-P energy: -67.648
tors. eta vs tors. theta energy: -115.124
Dist. restrs. and SS energy: 4.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1183.821936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.821936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.964099 (E_RNA)
where:
Base-Base interactions energy: -790.433
where: short stacking energy: -319.629
Base-Backbone interact. energy: -0.489
local terms energy: -397.041972
where:
bonds (distance) C4'-P energy: -78.186
bonds (distance) P-C4' energy: -72.901
flat angles C4'-P-C4' energy: -84.527
flat angles P-C4'-P energy: -59.607
tors. eta vs tors. theta energy: -101.821
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1160.353387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.353387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.584189 (E_RNA)
where:
Base-Base interactions energy: -780.434
where: short stacking energy: -328.120
Base-Backbone interact. energy: -1.651
local terms energy: -382.498689
where:
bonds (distance) C4'-P energy: -70.137
bonds (distance) P-C4' energy: -71.966
flat angles C4'-P-C4' energy: -76.937
flat angles P-C4'-P energy: -62.065
tors. eta vs tors. theta energy: -101.394
Dist. restrs. and SS energy: 4.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1061.901012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.901012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.370728 (E_RNA)
where:
Base-Base interactions energy: -667.439
where: short stacking energy: -306.466
Base-Backbone interact. energy: 3.790
local terms energy: -402.721693
where:
bonds (distance) C4'-P energy: -76.753
bonds (distance) P-C4' energy: -78.991
flat angles C4'-P-C4' energy: -77.533
flat angles P-C4'-P energy: -66.508
tors. eta vs tors. theta energy: -102.936
Dist. restrs. and SS energy: 4.470 (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: 3
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1034.095826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.095826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.580828 (E_RNA)
where:
Base-Base interactions energy: -687.077
where: short stacking energy: -270.647
Base-Backbone interact. energy: 0.153
local terms energy: -351.656904
where:
bonds (distance) C4'-P energy: -68.463
bonds (distance) P-C4' energy: -70.233
flat angles C4'-P-C4' energy: -75.743
flat angles P-C4'-P energy: -52.166
tors. eta vs tors. theta energy: -85.051
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -884.100178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.100178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.790071 (E_RNA)
where:
Base-Base interactions energy: -585.138
where: short stacking energy: -248.842
Base-Backbone interact. energy: 2.560
local terms energy: -309.212041
where:
bonds (distance) C4'-P energy: -58.580
bonds (distance) P-C4' energy: -69.916
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -45.766
tors. eta vs tors. theta energy: -63.165
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: 7, replica: 2
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -880.626654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.626654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.702624 (E_RNA)
where:
Base-Base interactions energy: -549.719
where: short stacking energy: -226.669
Base-Backbone interact. energy: 1.282
local terms energy: -337.265178
where:
bonds (distance) C4'-P energy: -77.661
bonds (distance) P-C4' energy: -67.953
flat angles C4'-P-C4' energy: -82.344
flat angles P-C4'-P energy: -43.127
tors. eta vs tors. theta energy: -66.181
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: 6
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -809.217133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.217133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.528201 (E_RNA)
where:
Base-Base interactions energy: -520.103
where: short stacking energy: -214.104
Base-Backbone interact. energy: -0.346
local terms energy: -296.079663
where:
bonds (distance) C4'-P energy: -65.080
bonds (distance) P-C4' energy: -71.881
flat angles C4'-P-C4' energy: -59.526
flat angles P-C4'-P energy: -39.942
tors. eta vs tors. theta energy: -59.650
Dist. restrs. and SS energy: 7.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -816.882827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.882827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.392632 (E_RNA)
where:
Base-Base interactions energy: -527.218
where: short stacking energy: -209.411
Base-Backbone interact. energy: 2.199
local terms energy: -296.374464
where:
bonds (distance) C4'-P energy: -67.550
bonds (distance) P-C4' energy: -68.013
flat angles C4'-P-C4' energy: -56.232
flat angles P-C4'-P energy: -49.786
tors. eta vs tors. theta energy: -54.794
Dist. restrs. and SS energy: 4.510 (S_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: 66
Temperature: 1.350000
Total energy: -692.787278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.787278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.420657 (E_RNA)
where:
Base-Base interactions energy: -429.989
where: short stacking energy: -167.794
Base-Backbone interact. energy: -2.403
local terms energy: -263.027800
where:
bonds (distance) C4'-P energy: -58.322
bonds (distance) P-C4' energy: -64.512
flat angles C4'-P-C4' energy: -71.216
flat angles P-C4'-P energy: -30.178
tors. eta vs tors. theta energy: -38.799
Dist. restrs. and SS energy: 2.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1282.480458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.480458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.944275 (E_RNA)
where:
Base-Base interactions energy: -842.527
where: short stacking energy: -356.467
Base-Backbone interact. energy: -1.763
local terms energy: -442.653898
where:
bonds (distance) C4'-P energy: -77.252
bonds (distance) P-C4' energy: -89.859
flat angles C4'-P-C4' energy: -88.423
flat angles P-C4'-P energy: -68.452
tors. eta vs tors. theta energy: -118.668
Dist. restrs. and SS energy: 4.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1184.656760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.656760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.061691 (E_RNA)
where:
Base-Base interactions energy: -770.328
where: short stacking energy: -312.186
Base-Backbone interact. energy: -1.491
local terms energy: -418.242513
where:
bonds (distance) C4'-P energy: -81.348
bonds (distance) P-C4' energy: -76.683
flat angles C4'-P-C4' energy: -91.597
flat angles P-C4'-P energy: -66.026
tors. eta vs tors. theta energy: -102.588
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: 3, replica: 7
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1156.722710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.722710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.773709 (E_RNA)
where:
Base-Base interactions energy: -767.836
where: short stacking energy: -320.762
Base-Backbone interact. energy: -1.180
local terms energy: -391.757585
where:
bonds (distance) C4'-P energy: -76.356
bonds (distance) P-C4' energy: -68.667
flat angles C4'-P-C4' energy: -82.924
flat angles P-C4'-P energy: -56.814
tors. eta vs tors. theta energy: -106.996
Dist. restrs. and SS energy: 4.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1073.466867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.466867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.376584 (E_RNA)
where:
Base-Base interactions energy: -713.540
where: short stacking energy: -298.293
Base-Backbone interact. energy: 0.809
local terms energy: -364.645791
where:
bonds (distance) C4'-P energy: -81.605
bonds (distance) P-C4' energy: -69.066
flat angles C4'-P-C4' energy: -83.439
flat angles P-C4'-P energy: -53.980
tors. eta vs tors. theta energy: -76.557
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: 5, replica: 9
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -981.002336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.002336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.634273 (E_RNA)
where:
Base-Base interactions energy: -655.739
where: short stacking energy: -247.515
Base-Backbone interact. energy: -1.555
local terms energy: -326.340865
where:
bonds (distance) C4'-P energy: -73.773
bonds (distance) P-C4' energy: -66.129
flat angles C4'-P-C4' energy: -80.276
flat angles P-C4'-P energy: -40.384
tors. eta vs tors. theta energy: -65.779
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -928.572386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.572386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.649069 (E_RNA)
where:
Base-Base interactions energy: -606.207
where: short stacking energy: -231.291
Base-Backbone interact. energy: -1.472
local terms energy: -324.970077
where:
bonds (distance) C4'-P energy: -69.185
bonds (distance) P-C4' energy: -62.852
flat angles C4'-P-C4' energy: -69.385
flat angles P-C4'-P energy: -55.949
tors. eta vs tors. theta energy: -67.599
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -854.075895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.075895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.939343 (E_RNA)
where:
Base-Base interactions energy: -552.379
where: short stacking energy: -239.871
Base-Backbone interact. energy: 0.894
local terms energy: -306.454796
where:
bonds (distance) C4'-P energy: -52.146
bonds (distance) P-C4' energy: -65.205
flat angles C4'-P-C4' energy: -66.692
flat angles P-C4'-P energy: -45.984
tors. eta vs tors. theta energy: -76.427
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: 5
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -822.094985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.094985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.488809 (E_RNA)
where:
Base-Base interactions energy: -532.643
where: short stacking energy: -219.771
Base-Backbone interact. energy: 0.322
local terms energy: -296.168211
where:
bonds (distance) C4'-P energy: -58.815
bonds (distance) P-C4' energy: -50.921
flat angles C4'-P-C4' energy: -84.773
flat angles P-C4'-P energy: -41.735
tors. eta vs tors. theta energy: -59.924
Dist. restrs. and SS energy: 6.394 (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: 67
Temperature: 1.300000
Total energy: -788.729437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.729437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.844321 (E_RNA)
where:
Base-Base interactions energy: -516.789
where: short stacking energy: -208.101
Base-Backbone interact. energy: -0.780
local terms energy: -275.275004
where:
bonds (distance) C4'-P energy: -62.246
bonds (distance) P-C4' energy: -58.111
flat angles C4'-P-C4' energy: -59.689
flat angles P-C4'-P energy: -36.847
tors. eta vs tors. theta energy: -58.382
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: 10, replica: 1
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -739.594181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.594181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.924176 (E_RNA)
where:
Base-Base interactions energy: -472.368
where: short stacking energy: -191.254
Base-Backbone interact. energy: -0.442
local terms energy: -269.114022
where:
bonds (distance) C4'-P energy: -54.388
bonds (distance) P-C4' energy: -63.353
flat angles C4'-P-C4' energy: -63.111
flat angles P-C4'-P energy: -34.046
tors. eta vs tors. theta energy: -54.216
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: 1, replica: 10
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1307.213571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.213571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.939398 (E_RNA)
where:
Base-Base interactions energy: -877.762
where: short stacking energy: -368.493
Base-Backbone interact. energy: 0.052
local terms energy: -433.230256
where:
bonds (distance) C4'-P energy: -76.490
bonds (distance) P-C4' energy: -81.414
flat angles C4'-P-C4' energy: -86.751
flat angles P-C4'-P energy: -64.027
tors. eta vs tors. theta energy: -124.548
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: 2, replica: 4
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1211.573558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.573558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.404843 (E_RNA)
where:
Base-Base interactions energy: -817.636
where: short stacking energy: -331.084
Base-Backbone interact. energy: 2.088
local terms energy: -399.856424
where:
bonds (distance) C4'-P energy: -75.935
bonds (distance) P-C4' energy: -71.177
flat angles C4'-P-C4' energy: -84.529
flat angles P-C4'-P energy: -58.855
tors. eta vs tors. theta energy: -109.360
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1151.506867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.506867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.802875 (E_RNA)
where:
Base-Base interactions energy: -765.470
where: short stacking energy: -320.633
Base-Backbone interact. energy: -2.004
local terms energy: -388.328462
where:
bonds (distance) C4'-P energy: -68.651
bonds (distance) P-C4' energy: -73.950
flat angles C4'-P-C4' energy: -91.554
flat angles P-C4'-P energy: -53.985
tors. eta vs tors. theta energy: -100.188
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: 4, replica: 3
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1055.162501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.657747 (E_RNA)
where:
Base-Base interactions energy: -702.186
where: short stacking energy: -296.915
Base-Backbone interact. energy: -1.797
local terms energy: -355.674810
where:
bonds (distance) C4'-P energy: -67.219
bonds (distance) P-C4' energy: -79.535
flat angles C4'-P-C4' energy: -76.859
flat angles P-C4'-P energy: -39.393
tors. eta vs tors. theta energy: -92.669
Dist. restrs. and SS energy: 4.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1012.356623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.356623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.597665 (E_RNA)
where:
Base-Base interactions energy: -670.945
where: short stacking energy: -296.245
Base-Backbone interact. energy: 1.568
local terms energy: -349.220247
where:
bonds (distance) C4'-P energy: -74.247
bonds (distance) P-C4' energy: -72.464
flat angles C4'-P-C4' energy: -75.365
flat angles P-C4'-P energy: -38.690
tors. eta vs tors. theta energy: -88.454
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -913.648621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.648621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.404528 (E_RNA)
where:
Base-Base interactions energy: -586.989
where: short stacking energy: -241.358
Base-Backbone interact. energy: -0.513
local terms energy: -330.902258
where:
bonds (distance) C4'-P energy: -62.569
bonds (distance) P-C4' energy: -82.102
flat angles C4'-P-C4' energy: -82.023
flat angles P-C4'-P energy: -37.812
tors. eta vs tors. theta energy: -66.396
Dist. restrs. and SS energy: 4.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -841.259119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.259119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.317253 (E_RNA)
where:
Base-Base interactions energy: -533.081
where: short stacking energy: -234.062
Base-Backbone interact. energy: -1.157
local terms energy: -315.079690
where:
bonds (distance) C4'-P energy: -65.781
bonds (distance) P-C4' energy: -61.781
flat angles C4'-P-C4' energy: -68.982
flat angles P-C4'-P energy: -53.973
tors. eta vs tors. theta energy: -64.564
Dist. restrs. and SS energy: 8.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -833.237931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.237931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.172809 (E_RNA)
where:
Base-Base interactions energy: -536.649
where: short stacking energy: -221.407
Base-Backbone interact. energy: -1.172
local terms energy: -303.352398
where:
bonds (distance) C4'-P energy: -63.499
bonds (distance) P-C4' energy: -79.230
flat angles C4'-P-C4' energy: -55.733
flat angles P-C4'-P energy: -41.639
tors. eta vs tors. theta energy: -63.251
Dist. restrs. and SS energy: 7.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -792.503168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.730246 (E_RNA)
where:
Base-Base interactions energy: -499.749
where: short stacking energy: -208.121
Base-Backbone interact. energy: -0.909
local terms energy: -296.072160
where:
bonds (distance) C4'-P energy: -65.280
bonds (distance) P-C4' energy: -71.052
flat angles C4'-P-C4' energy: -73.679
flat angles P-C4'-P energy: -34.019
tors. eta vs tors. theta energy: -52.041
Dist. restrs. and SS energy: 4.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -701.477804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.477804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.885550 (E_RNA)
where:
Base-Base interactions energy: -451.723
where: short stacking energy: -187.943
Base-Backbone interact. energy: -3.495
local terms energy: -254.668421
where:
bonds (distance) C4'-P energy: -58.996
bonds (distance) P-C4' energy: -60.042
flat angles C4'-P-C4' energy: -56.925
flat angles P-C4'-P energy: -40.611
tors. eta vs tors. theta energy: -38.094
Dist. restrs. and SS energy: 8.408 (S_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: 69
Temperature: 0.900000
Total energy: -1278.553357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.553357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.418464 (E_RNA)
where:
Base-Base interactions energy: -838.913
where: short stacking energy: -347.926
Base-Backbone interact. energy: -2.014
local terms energy: -441.491038
where:
bonds (distance) C4'-P energy: -84.929
bonds (distance) P-C4' energy: -77.218
flat angles C4'-P-C4' energy: -97.610
flat angles P-C4'-P energy: -63.232
tors. eta vs tors. theta energy: -118.502
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1200.461184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.461184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.842692 (E_RNA)
where:
Base-Base interactions energy: -809.173
where: short stacking energy: -324.333
Base-Backbone interact. energy: 1.283
local terms energy: -395.951919
where:
bonds (distance) C4'-P energy: -79.966
bonds (distance) P-C4' energy: -70.269
flat angles C4'-P-C4' energy: -82.047
flat angles P-C4'-P energy: -54.102
tors. eta vs tors. theta energy: -109.568
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: 3, replica: 7
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1142.781978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.781978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.311827 (E_RNA)
where:
Base-Base interactions energy: -759.729
where: short stacking energy: -317.151
Base-Backbone interact. energy: -0.863
local terms energy: -386.720491
where:
bonds (distance) C4'-P energy: -80.520
bonds (distance) P-C4' energy: -61.082
flat angles C4'-P-C4' energy: -85.943
flat angles P-C4'-P energy: -49.895
tors. eta vs tors. theta energy: -109.281
Dist. restrs. and SS energy: 4.530 (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: 9
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1050.821400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.821400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.489135 (E_RNA)
where:
Base-Base interactions energy: -685.026
where: short stacking energy: -284.054
Base-Backbone interact. energy: -1.326
local terms energy: -368.136528
where:
bonds (distance) C4'-P energy: -71.855
bonds (distance) P-C4' energy: -66.387
flat angles C4'-P-C4' energy: -84.421
flat angles P-C4'-P energy: -53.731
tors. eta vs tors. theta energy: -91.742
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: 5, replica: 3
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1007.594367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.594367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.568849 (E_RNA)
where:
Base-Base interactions energy: -673.097
where: short stacking energy: -292.285
Base-Backbone interact. energy: -0.762
local terms energy: -339.710021
where:
bonds (distance) C4'-P energy: -58.409
bonds (distance) P-C4' energy: -73.965
flat angles C4'-P-C4' energy: -72.498
flat angles P-C4'-P energy: -46.783
tors. eta vs tors. theta energy: -88.055
Dist. restrs. and SS energy: 5.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -902.456467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.456467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.932374 (E_RNA)
where:
Base-Base interactions energy: -593.157
where: short stacking energy: -228.467
Base-Backbone interact. energy: -0.279
local terms energy: -316.496877
where:
bonds (distance) C4'-P energy: -67.724
bonds (distance) P-C4' energy: -69.346
flat angles C4'-P-C4' energy: -63.763
flat angles P-C4'-P energy: -53.519
tors. eta vs tors. theta energy: -62.145
Dist. restrs. and SS energy: 7.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -880.721215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.721215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.136288 (E_RNA)
where:
Base-Base interactions energy: -574.622
where: short stacking energy: -226.769
Base-Backbone interact. energy: 1.990
local terms energy: -313.504718
where:
bonds (distance) C4'-P energy: -73.835
bonds (distance) P-C4' energy: -79.386
flat angles C4'-P-C4' energy: -58.902
flat angles P-C4'-P energy: -43.911
tors. eta vs tors. theta energy: -57.471
Dist. restrs. and SS energy: 5.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -858.959299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.959299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.650853 (E_RNA)
where:
Base-Base interactions energy: -558.909
where: short stacking energy: -228.648
Base-Backbone interact. energy: -0.965
local terms energy: -304.777202
where:
bonds (distance) C4'-P energy: -63.891
bonds (distance) P-C4' energy: -58.839
flat angles C4'-P-C4' energy: -71.998
flat angles P-C4'-P energy: -34.703
tors. eta vs tors. theta energy: -75.346
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: 9, replica: 6
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -815.822672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.822672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.658730 (E_RNA)
where:
Base-Base interactions energy: -537.477
where: short stacking energy: -205.859
Base-Backbone interact. energy: 1.107
local terms energy: -283.288452
where:
bonds (distance) C4'-P energy: -58.066
bonds (distance) P-C4' energy: -52.824
flat angles C4'-P-C4' energy: -69.793
flat angles P-C4'-P energy: -45.217
tors. eta vs tors. theta energy: -57.388
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -744.049086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.049086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.927525 (E_RNA)
where:
Base-Base interactions energy: -474.233
where: short stacking energy: -189.645
Base-Backbone interact. energy: -0.733
local terms energy: -280.962340
where:
bonds (distance) C4'-P energy: -42.493
bonds (distance) P-C4' energy: -70.102
flat angles C4'-P-C4' energy: -72.817
flat angles P-C4'-P energy: -38.768
tors. eta vs tors. theta energy: -56.782
Dist. restrs. and SS energy: 11.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1298.034688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.034688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.528367 (E_RNA)
where:
Base-Base interactions energy: -871.828
where: short stacking energy: -345.787
Base-Backbone interact. energy: -1.584
local terms energy: -428.116667
where:
bonds (distance) C4'-P energy: -82.145
bonds (distance) P-C4' energy: -82.096
flat angles C4'-P-C4' energy: -84.894
flat angles P-C4'-P energy: -61.123
tors. eta vs tors. theta energy: -117.858
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: 2, replica: 4
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1200.626092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.626092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.879707 (E_RNA)
where:
Base-Base interactions energy: -801.058
where: short stacking energy: -338.491
Base-Backbone interact. energy: -1.749
local terms energy: -404.072413
where:
bonds (distance) C4'-P energy: -81.701
bonds (distance) P-C4' energy: -81.696
flat angles C4'-P-C4' energy: -74.233
flat angles P-C4'-P energy: -55.613
tors. eta vs tors. theta energy: -110.830
Dist. restrs. and SS energy: 6.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1166.805512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.805512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.408449 (E_RNA)
where:
Base-Base interactions energy: -765.389
where: short stacking energy: -325.082
Base-Backbone interact. energy: -1.144
local terms energy: -404.875658
where:
bonds (distance) C4'-P energy: -73.703
bonds (distance) P-C4' energy: -76.562
flat angles C4'-P-C4' energy: -86.001
flat angles P-C4'-P energy: -63.070
tors. eta vs tors. theta energy: -105.539
Dist. restrs. and SS energy: 4.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1055.578882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.578882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.203377 (E_RNA)
where:
Base-Base interactions energy: -711.576
where: short stacking energy: -270.671
Base-Backbone interact. energy: -1.322
local terms energy: -348.305894
where:
bonds (distance) C4'-P energy: -74.047
bonds (distance) P-C4' energy: -71.784
flat angles C4'-P-C4' energy: -76.019
flat angles P-C4'-P energy: -41.277
tors. eta vs tors. theta energy: -85.178
Dist. restrs. and SS energy: 5.624 (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: 3
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -996.861385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.164522 (E_RNA)
where:
Base-Base interactions energy: -660.236
where: short stacking energy: -264.030
Base-Backbone interact. energy: 0.061
local terms energy: -340.989534
where:
bonds (distance) C4'-P energy: -71.512
bonds (distance) P-C4' energy: -58.092
flat angles C4'-P-C4' energy: -78.992
flat angles P-C4'-P energy: -47.829
tors. eta vs tors. theta energy: -84.564
Dist. restrs. and SS energy: 4.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -871.214561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.214561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.859778 (E_RNA)
where:
Base-Base interactions energy: -573.074
where: short stacking energy: -233.298
Base-Backbone interact. energy: -1.010
local terms energy: -301.776567
where:
bonds (distance) C4'-P energy: -58.906
bonds (distance) P-C4' energy: -62.684
flat angles C4'-P-C4' energy: -66.491
flat angles P-C4'-P energy: -50.167
tors. eta vs tors. theta energy: -63.528
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -862.455099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.455099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.242619 (E_RNA)
where:
Base-Base interactions energy: -524.980
where: short stacking energy: -224.503
Base-Backbone interact. energy: 0.003
local terms energy: -342.265494
where:
bonds (distance) C4'-P energy: -73.390
bonds (distance) P-C4' energy: -77.911
flat angles C4'-P-C4' energy: -79.438
flat angles P-C4'-P energy: -50.284
tors. eta vs tors. theta energy: -61.242
Dist. restrs. and SS energy: 4.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -865.977386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.977386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.894252 (E_RNA)
where:
Base-Base interactions energy: -555.319
where: short stacking energy: -223.127
Base-Backbone interact. energy: 0.551
local terms energy: -316.126134
where:
bonds (distance) C4'-P energy: -64.576
bonds (distance) P-C4' energy: -73.060
flat angles C4'-P-C4' energy: -66.933
flat angles P-C4'-P energy: -45.620
tors. eta vs tors. theta energy: -65.938
Dist. restrs. and SS energy: 4.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -773.207507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.207507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.815761 (E_RNA)
where:
Base-Base interactions energy: -501.378
where: short stacking energy: -210.932
Base-Backbone interact. energy: -0.411
local terms energy: -284.027461
where:
bonds (distance) C4'-P energy: -59.553
bonds (distance) P-C4' energy: -62.909
flat angles C4'-P-C4' energy: -71.833
flat angles P-C4'-P energy: -28.811
tors. eta vs tors. theta energy: -60.921
Dist. restrs. and SS energy: 12.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -773.099432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.099432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.731750 (E_RNA)
where:
Base-Base interactions energy: -470.271
where: short stacking energy: -195.994
Base-Backbone interact. energy: -1.469
local terms energy: -306.992018
where:
bonds (distance) C4'-P energy: -71.264
bonds (distance) P-C4' energy: -69.415
flat angles C4'-P-C4' energy: -64.497
flat angles P-C4'-P energy: -41.383
tors. eta vs tors. theta energy: -60.433
Dist. restrs. and SS energy: 5.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1277.545182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.545182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.347397 (E_RNA)
where:
Base-Base interactions energy: -836.091
where: short stacking energy: -340.072
Base-Backbone interact. energy: -2.838
local terms energy: -443.418436
where:
bonds (distance) C4'-P energy: -82.367
bonds (distance) P-C4' energy: -86.432
flat angles C4'-P-C4' energy: -86.818
flat angles P-C4'-P energy: -63.656
tors. eta vs tors. theta energy: -124.146
Dist. restrs. and SS energy: 4.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1189.318638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.318638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.305110 (E_RNA)
where:
Base-Base interactions energy: -810.074
where: short stacking energy: -327.416
Base-Backbone interact. energy: -1.933
local terms energy: -383.298515
where:
bonds (distance) C4'-P energy: -72.863
bonds (distance) P-C4' energy: -69.140
flat angles C4'-P-C4' energy: -78.729
flat angles P-C4'-P energy: -59.986
tors. eta vs tors. theta energy: -102.580
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: 3, replica: 7
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1163.014650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.014650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.199680 (E_RNA)
where:
Base-Base interactions energy: -749.083
where: short stacking energy: -311.070
Base-Backbone interact. energy: 0.907
local terms energy: -419.023131
where:
bonds (distance) C4'-P energy: -88.155
bonds (distance) P-C4' energy: -76.999
flat angles C4'-P-C4' energy: -80.605
flat angles P-C4'-P energy: -63.887
tors. eta vs tors. theta energy: -109.378
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1015.335700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.335700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.435743 (E_RNA)
where:
Base-Base interactions energy: -653.950
where: short stacking energy: -266.334
Base-Backbone interact. energy: -0.205
local terms energy: -365.280053
where:
bonds (distance) C4'-P energy: -76.714
bonds (distance) P-C4' energy: -77.068
flat angles C4'-P-C4' energy: -75.471
flat angles P-C4'-P energy: -54.189
tors. eta vs tors. theta energy: -81.837
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1038.259360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.259360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.510876 (E_RNA)
where:
Base-Base interactions energy: -676.947
where: short stacking energy: -285.567
Base-Backbone interact. energy: -0.588
local terms energy: -364.976534
where:
bonds (distance) C4'-P energy: -68.525
bonds (distance) P-C4' energy: -67.524
flat angles C4'-P-C4' energy: -73.547
flat angles P-C4'-P energy: -58.705
tors. eta vs tors. theta energy: -96.676
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -881.750532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.750532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.457972 (E_RNA)
where:
Base-Base interactions energy: -559.334
where: short stacking energy: -236.447
Base-Backbone interact. energy: -2.701
local terms energy: -324.423076
where:
bonds (distance) C4'-P energy: -47.930
bonds (distance) P-C4' energy: -77.208
flat angles C4'-P-C4' energy: -72.437
flat angles P-C4'-P energy: -57.291
tors. eta vs tors. theta energy: -69.557
Dist. restrs. and SS energy: 4.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -857.084320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.084320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.183455 (E_RNA)
where:
Base-Base interactions energy: -529.834
where: short stacking energy: -220.319
Base-Backbone interact. energy: -1.013
local terms energy: -332.335548
where:
bonds (distance) C4'-P energy: -60.039
bonds (distance) P-C4' energy: -73.034
flat angles C4'-P-C4' energy: -76.296
flat angles P-C4'-P energy: -64.299
tors. eta vs tors. theta energy: -58.668
Dist. restrs. and SS energy: 6.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -818.941491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.941491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.160466 (E_RNA)
where:
Base-Base interactions energy: -544.017
where: short stacking energy: -223.293
Base-Backbone interact. energy: 0.506
local terms energy: -278.649554
where:
bonds (distance) C4'-P energy: -60.199
bonds (distance) P-C4' energy: -59.668
flat angles C4'-P-C4' energy: -58.900
flat angles P-C4'-P energy: -45.305
tors. eta vs tors. theta energy: -54.578
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -770.641191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.641191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.823503 (E_RNA)
where:
Base-Base interactions energy: -497.816
where: short stacking energy: -191.264
Base-Backbone interact. energy: 0.912
local terms energy: -286.919103
where:
bonds (distance) C4'-P energy: -54.404
bonds (distance) P-C4' energy: -66.295
flat angles C4'-P-C4' energy: -67.901
flat angles P-C4'-P energy: -40.718
tors. eta vs tors. theta energy: -57.600
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: 10, replica: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -727.423973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.423973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.900813 (E_RNA)
where:
Base-Base interactions energy: -461.421
where: short stacking energy: -188.776
Base-Backbone interact. energy: 2.325
local terms energy: -274.804053
where:
bonds (distance) C4'-P energy: -63.373
bonds (distance) P-C4' energy: -70.946
flat angles C4'-P-C4' energy: -63.659
flat angles P-C4'-P energy: -34.622
tors. eta vs tors. theta energy: -42.204
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: 1, replica: 10
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1281.876159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.876159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.785242 (E_RNA)
where:
Base-Base interactions energy: -873.992
where: short stacking energy: -360.858
Base-Backbone interact. energy: -0.720
local terms energy: -411.073538
where:
bonds (distance) C4'-P energy: -72.518
bonds (distance) P-C4' energy: -75.656
flat angles C4'-P-C4' energy: -85.692
flat angles P-C4'-P energy: -56.299
tors. eta vs tors. theta energy: -120.908
Dist. restrs. and SS energy: 3.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1209.373351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.373351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.776520 (E_RNA)
where:
Base-Base interactions energy: -821.648
where: short stacking energy: -319.319
Base-Backbone interact. energy: 1.304
local terms energy: -393.432273
where:
bonds (distance) C4'-P energy: -79.140
bonds (distance) P-C4' energy: -88.410
flat angles C4'-P-C4' energy: -79.690
flat angles P-C4'-P energy: -44.923
tors. eta vs tors. theta energy: -101.269
Dist. restrs. and SS energy: 4.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1156.600310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.600310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.762964 (E_RNA)
where:
Base-Base interactions energy: -764.805
where: short stacking energy: -327.398
Base-Backbone interact. energy: 0.048
local terms energy: -396.005568
where:
bonds (distance) C4'-P energy: -64.796
bonds (distance) P-C4' energy: -73.426
flat angles C4'-P-C4' energy: -82.111
flat angles P-C4'-P energy: -62.754
tors. eta vs tors. theta energy: -112.919
Dist. restrs. and SS energy: 4.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1092.501643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.501643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.300301 (E_RNA)
where:
Base-Base interactions energy: -721.388
where: short stacking energy: -279.243
Base-Backbone interact. energy: -1.256
local terms energy: -373.655974
where:
bonds (distance) C4'-P energy: -68.830
bonds (distance) P-C4' energy: -75.092
flat angles C4'-P-C4' energy: -73.318
flat angles P-C4'-P energy: -65.642
tors. eta vs tors. theta energy: -90.774
Dist. restrs. and SS energy: 3.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1045.137288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.137288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.130226 (E_RNA)
where:
Base-Base interactions energy: -672.468
where: short stacking energy: -285.277
Base-Backbone interact. energy: -0.834
local terms energy: -375.828282
where:
bonds (distance) C4'-P energy: -74.128
bonds (distance) P-C4' energy: -79.729
flat angles C4'-P-C4' energy: -74.466
flat angles P-C4'-P energy: -53.727
tors. eta vs tors. theta energy: -93.778
Dist. restrs. and SS energy: 3.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -948.920139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.920139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.155375 (E_RNA)
where:
Base-Base interactions energy: -589.983
where: short stacking energy: -250.996
Base-Backbone interact. energy: 3.471
local terms energy: -367.643312
where:
bonds (distance) C4'-P energy: -66.179
bonds (distance) P-C4' energy: -81.495
flat angles C4'-P-C4' energy: -72.905
flat angles P-C4'-P energy: -56.470
tors. eta vs tors. theta energy: -90.594
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: 7, replica: 8
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -839.235546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.235546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.183775 (E_RNA)
where:
Base-Base interactions energy: -560.160
where: short stacking energy: -230.865
Base-Backbone interact. energy: -1.645
local terms energy: -282.379650
where:
bonds (distance) C4'-P energy: -54.301
bonds (distance) P-C4' energy: -64.283
flat angles C4'-P-C4' energy: -68.031
flat angles P-C4'-P energy: -41.540
tors. eta vs tors. theta energy: -54.225
Dist. restrs. and SS energy: 4.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -828.580674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.580674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.902207 (E_RNA)
where:
Base-Base interactions energy: -534.821
where: short stacking energy: -225.502
Base-Backbone interact. energy: -1.043
local terms energy: -298.038264
where:
bonds (distance) C4'-P energy: -56.327
bonds (distance) P-C4' energy: -72.886
flat angles C4'-P-C4' energy: -68.728
flat angles P-C4'-P energy: -50.241
tors. eta vs tors. theta energy: -49.857
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: 9, replica: 1
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -726.270730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.270730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.392912 (E_RNA)
where:
Base-Base interactions energy: -453.117
where: short stacking energy: -181.719
Base-Backbone interact. energy: 0.740
local terms energy: -281.015619
where:
bonds (distance) C4'-P energy: -64.531
bonds (distance) P-C4' energy: -69.323
flat angles C4'-P-C4' energy: -60.957
flat angles P-C4'-P energy: -38.001
tors. eta vs tors. theta energy: -48.204
Dist. restrs. and SS energy: 7.122 (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: 6
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -698.020880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.020880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.739050 (E_RNA)
where:
Base-Base interactions energy: -425.627
where: short stacking energy: -173.122
Base-Backbone interact. energy: -1.364
local terms energy: -283.747691
where:
bonds (distance) C4'-P energy: -60.799
bonds (distance) P-C4' energy: -61.860
flat angles C4'-P-C4' energy: -74.350
flat angles P-C4'-P energy: -51.868
tors. eta vs tors. theta energy: -34.870
Dist. restrs. and SS energy: 12.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1305.762446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.762446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.667298 (E_RNA)
where:
Base-Base interactions energy: -875.118
where: short stacking energy: -370.623
Base-Backbone interact. energy: -1.411
local terms energy: -433.138340
where:
bonds (distance) C4'-P energy: -80.254
bonds (distance) P-C4' energy: -83.612
flat angles C4'-P-C4' energy: -85.946
flat angles P-C4'-P energy: -60.094
tors. eta vs tors. theta energy: -123.233
Dist. restrs. and SS energy: 3.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1203.055095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.055095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.816581 (E_RNA)
where:
Base-Base interactions energy: -807.682
where: short stacking energy: -323.954
Base-Backbone interact. energy: -1.706
local terms energy: -398.428531
where:
bonds (distance) C4'-P energy: -77.855
bonds (distance) P-C4' energy: -83.301
flat angles C4'-P-C4' energy: -81.463
flat angles P-C4'-P energy: -50.142
tors. eta vs tors. theta energy: -105.667
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: 3, replica: 7
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1156.839539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.839539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.908855 (E_RNA)
where:
Base-Base interactions energy: -777.937
where: short stacking energy: -321.509
Base-Backbone interact. energy: 0.521
local terms energy: -383.493099
where:
bonds (distance) C4'-P energy: -71.299
bonds (distance) P-C4' energy: -77.049
flat angles C4'-P-C4' energy: -78.742
flat angles P-C4'-P energy: -51.295
tors. eta vs tors. theta energy: -105.107
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1092.737939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.737939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.106371 (E_RNA)
where:
Base-Base interactions energy: -722.068
where: short stacking energy: -256.332
Base-Backbone interact. energy: -0.631
local terms energy: -374.407470
where:
bonds (distance) C4'-P energy: -70.490
bonds (distance) P-C4' energy: -85.262
flat angles C4'-P-C4' energy: -71.813
flat angles P-C4'-P energy: -52.772
tors. eta vs tors. theta energy: -94.070
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: 9
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1016.104632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.104632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.713320 (E_RNA)
where:
Base-Base interactions energy: -666.798
where: short stacking energy: -276.817
Base-Backbone interact. energy: 3.398
local terms energy: -358.313151
where:
bonds (distance) C4'-P energy: -72.933
bonds (distance) P-C4' energy: -72.578
flat angles C4'-P-C4' energy: -73.662
flat angles P-C4'-P energy: -54.012
tors. eta vs tors. theta energy: -85.128
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -897.834001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.834001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.296455 (E_RNA)
where:
Base-Base interactions energy: -570.334
where: short stacking energy: -229.176
Base-Backbone interact. energy: -0.922
local terms energy: -333.040010
where:
bonds (distance) C4'-P energy: -70.472
bonds (distance) P-C4' energy: -58.222
flat angles C4'-P-C4' energy: -75.667
flat angles P-C4'-P energy: -54.587
tors. eta vs tors. theta energy: -74.091
Dist. restrs. and SS energy: 6.462 (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: 8
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -844.525143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.525143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.746961 (E_RNA)
where:
Base-Base interactions energy: -522.023
where: short stacking energy: -226.492
Base-Backbone interact. energy: -3.664
local terms energy: -326.059716
where:
bonds (distance) C4'-P energy: -76.999
bonds (distance) P-C4' energy: -70.239
flat angles C4'-P-C4' energy: -67.926
flat angles P-C4'-P energy: -57.689
tors. eta vs tors. theta energy: -53.207
Dist. restrs. and SS energy: 7.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -786.543943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.543943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.324561 (E_RNA)
where:
Base-Base interactions energy: -471.241
where: short stacking energy: -201.335
Base-Backbone interact. energy: -1.848
local terms energy: -321.236129
where:
bonds (distance) C4'-P energy: -74.988
bonds (distance) P-C4' energy: -69.354
flat angles C4'-P-C4' energy: -59.669
flat angles P-C4'-P energy: -50.009
tors. eta vs tors. theta energy: -67.217
Dist. restrs. and SS energy: 7.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -824.312199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.312199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.143313 (E_RNA)
where:
Base-Base interactions energy: -526.009
where: short stacking energy: -211.613
Base-Backbone interact. energy: 3.461
local terms energy: -306.596081
where:
bonds (distance) C4'-P energy: -63.097
bonds (distance) P-C4' energy: -63.415
flat angles C4'-P-C4' energy: -66.228
flat angles P-C4'-P energy: -51.281
tors. eta vs tors. theta energy: -62.575
Dist. restrs. and SS energy: 4.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -688.015512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.015512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.017951 (E_RNA)
where:
Base-Base interactions energy: -438.374
where: short stacking energy: -184.415
Base-Backbone interact. energy: 2.591
local terms energy: -261.235691
where:
bonds (distance) C4'-P energy: -58.326
bonds (distance) P-C4' energy: -56.547
flat angles C4'-P-C4' energy: -63.293
flat angles P-C4'-P energy: -44.437
tors. eta vs tors. theta energy: -38.633
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: 1, replica: 10
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1300.230625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.230625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.242830 (E_RNA)
where:
Base-Base interactions energy: -882.583
where: short stacking energy: -342.277
Base-Backbone interact. energy: -0.930
local terms energy: -420.729751
where:
bonds (distance) C4'-P energy: -76.445
bonds (distance) P-C4' energy: -73.115
flat angles C4'-P-C4' energy: -85.610
flat angles P-C4'-P energy: -64.863
tors. eta vs tors. theta energy: -120.696
Dist. restrs. and SS energy: 4.012 (S_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: 74
Temperature: 0.950000
Total energy: -1215.799373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.799373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.608982 (E_RNA)
where:
Base-Base interactions energy: -826.831
where: short stacking energy: -336.874
Base-Backbone interact. energy: -0.671
local terms energy: -394.107645
where:
bonds (distance) C4'-P energy: -70.749
bonds (distance) P-C4' energy: -85.522
flat angles C4'-P-C4' energy: -76.859
flat angles P-C4'-P energy: -57.943
tors. eta vs tors. theta energy: -103.036
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: 3, replica: 7
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1175.453957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.822791 (E_RNA)
where:
Base-Base interactions energy: -775.294
where: short stacking energy: -324.927
Base-Backbone interact. energy: -1.211
local terms energy: -405.317317
where:
bonds (distance) C4'-P energy: -79.374
bonds (distance) P-C4' energy: -76.921
flat angles C4'-P-C4' energy: -86.230
flat angles P-C4'-P energy: -56.311
tors. eta vs tors. theta energy: -106.481
Dist. restrs. and SS energy: 6.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1100.799328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.799328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.603619 (E_RNA)
where:
Base-Base interactions energy: -746.116
where: short stacking energy: -295.799
Base-Backbone interact. energy: 2.148
local terms energy: -361.636237
where:
bonds (distance) C4'-P energy: -67.571
bonds (distance) P-C4' energy: -70.539
flat angles C4'-P-C4' energy: -67.436
flat angles P-C4'-P energy: -51.713
tors. eta vs tors. theta energy: -104.377
Dist. restrs. and SS energy: 4.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -972.829123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.829123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.499701 (E_RNA)
where:
Base-Base interactions energy: -632.764
where: short stacking energy: -277.806
Base-Backbone interact. energy: -0.095
local terms energy: -346.640241
where:
bonds (distance) C4'-P energy: -62.743
bonds (distance) P-C4' energy: -72.343
flat angles C4'-P-C4' energy: -78.222
flat angles P-C4'-P energy: -53.231
tors. eta vs tors. theta energy: -80.101
Dist. restrs. and SS energy: 6.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -871.474491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.474491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.890352 (E_RNA)
where:
Base-Base interactions energy: -548.654
where: short stacking energy: -229.158
Base-Backbone interact. energy: 4.784
local terms energy: -332.021029
where:
bonds (distance) C4'-P energy: -71.345
bonds (distance) P-C4' energy: -73.101
flat angles C4'-P-C4' energy: -70.985
flat angles P-C4'-P energy: -53.863
tors. eta vs tors. theta energy: -62.727
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -878.602175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.602175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.637854 (E_RNA)
where:
Base-Base interactions energy: -563.479
where: short stacking energy: -230.805
Base-Backbone interact. energy: -2.220
local terms energy: -316.939425
where:
bonds (distance) C4'-P energy: -68.558
bonds (distance) P-C4' energy: -75.323
flat angles C4'-P-C4' energy: -67.245
flat angles P-C4'-P energy: -40.397
tors. eta vs tors. theta energy: -65.417
Dist. restrs. and SS energy: 4.036 (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: 1
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -765.774651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.774651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.366925 (E_RNA)
where:
Base-Base interactions energy: -470.653
where: short stacking energy: -179.488
Base-Backbone interact. energy: 0.783
local terms energy: -303.497427
where:
bonds (distance) C4'-P energy: -73.446
bonds (distance) P-C4' energy: -67.790
flat angles C4'-P-C4' energy: -67.911
flat angles P-C4'-P energy: -41.959
tors. eta vs tors. theta energy: -52.391
Dist. restrs. and SS energy: 7.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -775.424756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.424756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.938789 (E_RNA)
where:
Base-Base interactions energy: -492.581
where: short stacking energy: -202.443
Base-Backbone interact. energy: 2.093
local terms energy: -289.451026
where:
bonds (distance) C4'-P energy: -65.262
bonds (distance) P-C4' energy: -64.568
flat angles C4'-P-C4' energy: -60.275
flat angles P-C4'-P energy: -40.220
tors. eta vs tors. theta energy: -59.125
Dist. restrs. and SS energy: 4.514 (S_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: -758.744399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.744399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.830003 (E_RNA)
where:
Base-Base interactions energy: -484.349
where: short stacking energy: -179.065
Base-Backbone interact. energy: -0.460
local terms energy: -279.021289
where:
bonds (distance) C4'-P energy: -70.318
bonds (distance) P-C4' energy: -59.779
flat angles C4'-P-C4' energy: -67.220
flat angles P-C4'-P energy: -35.854
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1269.929327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.929327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.457030 (E_RNA)
where:
Base-Base interactions energy: -857.481
where: short stacking energy: -354.476
Base-Backbone interact. energy: -2.143
local terms energy: -415.832848
where:
bonds (distance) C4'-P energy: -80.560
bonds (distance) P-C4' energy: -85.271
flat angles C4'-P-C4' energy: -82.486
flat angles P-C4'-P energy: -52.969
tors. eta vs tors. theta energy: -114.546
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: 4
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1220.778597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.778597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.160745 (E_RNA)
where:
Base-Base interactions energy: -823.635
where: short stacking energy: -324.920
Base-Backbone interact. energy: -1.126
local terms energy: -400.399492
where:
bonds (distance) C4'-P energy: -72.036
bonds (distance) P-C4' energy: -77.252
flat angles C4'-P-C4' energy: -86.246
flat angles P-C4'-P energy: -58.154
tors. eta vs tors. theta energy: -106.711
Dist. restrs. and SS energy: 4.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1165.562637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.562637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.232915 (E_RNA)
where:
Base-Base interactions energy: -780.039
where: short stacking energy: -320.716
Base-Backbone interact. energy: -1.549
local terms energy: -390.645163
where:
bonds (distance) C4'-P energy: -69.042
bonds (distance) P-C4' energy: -68.124
flat angles C4'-P-C4' energy: -84.622
flat angles P-C4'-P energy: -59.660
tors. eta vs tors. theta energy: -109.197
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: 4, replica: 3
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1093.876686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.876686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.989517 (E_RNA)
where:
Base-Base interactions energy: -733.877
where: short stacking energy: -286.082
Base-Backbone interact. energy: 0.220
local terms energy: -365.332612
where:
bonds (distance) C4'-P energy: -76.633
bonds (distance) P-C4' energy: -60.913
flat angles C4'-P-C4' energy: -79.085
flat angles P-C4'-P energy: -61.027
tors. eta vs tors. theta energy: -87.675
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: 5, replica: 9
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -990.585841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.585841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.422485 (E_RNA)
where:
Base-Base interactions energy: -640.297
where: short stacking energy: -267.175
Base-Backbone interact. energy: 3.236
local terms energy: -360.361839
where:
bonds (distance) C4'-P energy: -71.354
bonds (distance) P-C4' energy: -77.747
flat angles C4'-P-C4' energy: -84.222
flat angles P-C4'-P energy: -42.952
tors. eta vs tors. theta energy: -84.086
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -887.629372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.629372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.671956 (E_RNA)
where:
Base-Base interactions energy: -583.013
where: short stacking energy: -236.232
Base-Backbone interact. energy: -1.306
local terms energy: -307.353270
where:
bonds (distance) C4'-P energy: -58.322
bonds (distance) P-C4' energy: -68.437
flat angles C4'-P-C4' energy: -76.475
flat angles P-C4'-P energy: -35.843
tors. eta vs tors. theta energy: -68.277
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: 7, replica: 5
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -850.718683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.718683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.947533 (E_RNA)
where:
Base-Base interactions energy: -547.266
where: short stacking energy: -229.406
Base-Backbone interact. energy: 0.772
local terms energy: -308.453309
where:
bonds (distance) C4'-P energy: -54.905
bonds (distance) P-C4' energy: -71.132
flat angles C4'-P-C4' energy: -63.592
flat angles P-C4'-P energy: -54.098
tors. eta vs tors. theta energy: -64.726
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: 8, replica: 2
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -836.148022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.148022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.086653 (E_RNA)
where:
Base-Base interactions energy: -560.375
where: short stacking energy: -215.332
Base-Backbone interact. energy: 0.576
local terms energy: -281.287203
where:
bonds (distance) C4'-P energy: -65.889
bonds (distance) P-C4' energy: -48.690
flat angles C4'-P-C4' energy: -71.466
flat angles P-C4'-P energy: -42.896
tors. eta vs tors. theta energy: -52.347
Dist. restrs. and SS energy: 4.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -763.758365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.758365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.021369 (E_RNA)
where:
Base-Base interactions energy: -474.161
where: short stacking energy: -196.219
Base-Backbone interact. energy: -2.056
local terms energy: -294.805007
where:
bonds (distance) C4'-P energy: -78.776
bonds (distance) P-C4' energy: -72.390
flat angles C4'-P-C4' energy: -70.883
flat angles P-C4'-P energy: -30.478
tors. eta vs tors. theta energy: -42.277
Dist. restrs. and SS energy: 7.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -713.317316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.317316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.608312 (E_RNA)
where:
Base-Base interactions energy: -454.936
where: short stacking energy: -185.853
Base-Backbone interact. energy: -1.202
local terms energy: -275.470253
where:
bonds (distance) C4'-P energy: -62.038
bonds (distance) P-C4' energy: -66.192
flat angles C4'-P-C4' energy: -68.289
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -53.581
Dist. restrs. and SS energy: 18.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1275.715105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.715105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.696153 (E_RNA)
where:
Base-Base interactions energy: -869.173
where: short stacking energy: -356.092
Base-Backbone interact. energy: -0.260
local terms energy: -410.263219
where:
bonds (distance) C4'-P energy: -69.746
bonds (distance) P-C4' energy: -76.758
flat angles C4'-P-C4' energy: -90.805
flat angles P-C4'-P energy: -60.616
tors. eta vs tors. theta energy: -112.338
Dist. restrs. and SS energy: 3.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1217.980440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.980440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.555957 (E_RNA)
where:
Base-Base interactions energy: -813.390
where: short stacking energy: -320.537
Base-Backbone interact. energy: -2.163
local terms energy: -407.002470
where:
bonds (distance) C4'-P energy: -68.752
bonds (distance) P-C4' energy: -92.519
flat angles C4'-P-C4' energy: -79.983
flat angles P-C4'-P energy: -63.539
tors. eta vs tors. theta energy: -102.209
Dist. restrs. and SS energy: 4.576 (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: 3
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1141.150539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.150539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.597691 (E_RNA)
where:
Base-Base interactions energy: -753.481
where: short stacking energy: -305.543
Base-Backbone interact. energy: -1.888
local terms energy: -390.228050
where:
bonds (distance) C4'-P energy: -73.586
bonds (distance) P-C4' energy: -79.218
flat angles C4'-P-C4' energy: -75.284
flat angles P-C4'-P energy: -53.857
tors. eta vs tors. theta energy: -108.282
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1119.454735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.454735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.971137 (E_RNA)
where:
Base-Base interactions energy: -736.666
where: short stacking energy: -323.739
Base-Backbone interact. energy: -1.569
local terms energy: -385.736945
where:
bonds (distance) C4'-P energy: -69.390
bonds (distance) P-C4' energy: -71.128
flat angles C4'-P-C4' energy: -88.958
flat angles P-C4'-P energy: -48.904
tors. eta vs tors. theta energy: -107.357
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1021.767502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.767502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.282295 (E_RNA)
where:
Base-Base interactions energy: -661.819
where: short stacking energy: -292.765
Base-Backbone interact. energy: -1.145
local terms energy: -363.317840
where:
bonds (distance) C4'-P energy: -70.491
bonds (distance) P-C4' energy: -73.756
flat angles C4'-P-C4' energy: -80.304
flat angles P-C4'-P energy: -46.798
tors. eta vs tors. theta energy: -91.969
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: 6, replica: 8
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -915.126028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.126028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.148759 (E_RNA)
where:
Base-Base interactions energy: -578.109
where: short stacking energy: -243.341
Base-Backbone interact. energy: -1.557
local terms energy: -342.482297
where:
bonds (distance) C4'-P energy: -82.649
bonds (distance) P-C4' energy: -72.308
flat angles C4'-P-C4' energy: -72.764
flat angles P-C4'-P energy: -51.078
tors. eta vs tors. theta energy: -63.682
Dist. restrs. and SS energy: 7.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -862.919779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.919779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.570382 (E_RNA)
where:
Base-Base interactions energy: -566.914
where: short stacking energy: -228.050
Base-Backbone interact. energy: -0.818
local terms energy: -298.838956
where:
bonds (distance) C4'-P energy: -50.495
bonds (distance) P-C4' energy: -74.707
flat angles C4'-P-C4' energy: -69.862
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -65.172
Dist. restrs. and SS energy: 3.651 (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: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -812.137684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.137684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.052623 (E_RNA)
where:
Base-Base interactions energy: -513.961
where: short stacking energy: -209.293
Base-Backbone interact. energy: 1.039
local terms energy: -303.130143
where:
bonds (distance) C4'-P energy: -68.441
bonds (distance) P-C4' energy: -65.252
flat angles C4'-P-C4' energy: -70.449
flat angles P-C4'-P energy: -46.881
tors. eta vs tors. theta energy: -52.106
Dist. restrs. and SS energy: 3.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -755.861066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.861066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.821381 (E_RNA)
where:
Base-Base interactions energy: -486.288
where: short stacking energy: -201.308
Base-Backbone interact. energy: -1.717
local terms energy: -271.816257
where:
bonds (distance) C4'-P energy: -60.071
bonds (distance) P-C4' energy: -61.810
flat angles C4'-P-C4' energy: -62.273
flat angles P-C4'-P energy: -33.504
tors. eta vs tors. theta energy: -54.159
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -713.985700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.985700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.214456 (E_RNA)
where:
Base-Base interactions energy: -456.334
where: short stacking energy: -183.092
Base-Backbone interact. energy: -0.135
local terms energy: -264.745121
where:
bonds (distance) C4'-P energy: -46.985
bonds (distance) P-C4' energy: -56.225
flat angles C4'-P-C4' energy: -66.447
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -49.491
Dist. restrs. and SS energy: 7.229 (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: 10
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1261.600785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.600785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.978647 (E_RNA)
where:
Base-Base interactions energy: -847.418
where: short stacking energy: -357.483
Base-Backbone interact. energy: 0.711
local terms energy: -419.271895
where:
bonds (distance) C4'-P energy: -71.056
bonds (distance) P-C4' energy: -79.191
flat angles C4'-P-C4' energy: -85.984
flat angles P-C4'-P energy: -65.368
tors. eta vs tors. theta energy: -117.673
Dist. restrs. and SS energy: 4.378 (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: 4
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1209.863788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.863788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.259543 (E_RNA)
where:
Base-Base interactions energy: -840.389
where: short stacking energy: -328.020
Base-Backbone interact. energy: -1.875
local terms energy: -370.995867
where:
bonds (distance) C4'-P energy: -75.126
bonds (distance) P-C4' energy: -57.624
flat angles C4'-P-C4' energy: -85.477
flat angles P-C4'-P energy: -49.411
tors. eta vs tors. theta energy: -103.358
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: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1170.655494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.655494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.048075 (E_RNA)
where:
Base-Base interactions energy: -773.529
where: short stacking energy: -325.630
Base-Backbone interact. energy: -1.215
local terms energy: -399.303790
where:
bonds (distance) C4'-P energy: -79.171
bonds (distance) P-C4' energy: -74.604
flat angles C4'-P-C4' energy: -86.495
flat angles P-C4'-P energy: -51.736
tors. eta vs tors. theta energy: -107.297
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: 4, replica: 7
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1126.387382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.387382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.050239 (E_RNA)
where:
Base-Base interactions energy: -758.501
where: short stacking energy: -306.529
Base-Backbone interact. energy: 0.626
local terms energy: -372.174998
where:
bonds (distance) C4'-P energy: -68.546
bonds (distance) P-C4' energy: -64.211
flat angles C4'-P-C4' energy: -84.350
flat angles P-C4'-P energy: -61.133
tors. eta vs tors. theta energy: -93.935
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1049.073699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.073699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.570951 (E_RNA)
where:
Base-Base interactions energy: -693.473
where: short stacking energy: -297.995
Base-Backbone interact. energy: 3.737
local terms energy: -364.835270
where:
bonds (distance) C4'-P energy: -73.488
bonds (distance) P-C4' energy: -72.555
flat angles C4'-P-C4' energy: -82.239
flat angles P-C4'-P energy: -46.395
tors. eta vs tors. theta energy: -90.158
Dist. restrs. and SS energy: 5.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -921.923389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.923389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.040421 (E_RNA)
where:
Base-Base interactions energy: -621.816
where: short stacking energy: -236.912
Base-Backbone interact. energy: -2.790
local terms energy: -301.434388
where:
bonds (distance) C4'-P energy: -65.541
bonds (distance) P-C4' energy: -59.199
flat angles C4'-P-C4' energy: -66.171
flat angles P-C4'-P energy: -37.291
tors. eta vs tors. theta energy: -73.232
Dist. restrs. and SS energy: 4.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -856.737635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.737635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.156931 (E_RNA)
where:
Base-Base interactions energy: -544.217
where: short stacking energy: -213.412
Base-Backbone interact. energy: 0.023
local terms energy: -315.962776
where:
bonds (distance) C4'-P energy: -65.063
bonds (distance) P-C4' energy: -63.376
flat angles C4'-P-C4' energy: -75.798
flat angles P-C4'-P energy: -55.822
tors. eta vs tors. theta energy: -55.903
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: 8, replica: 2
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -834.445353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.445353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.214956 (E_RNA)
where:
Base-Base interactions energy: -543.280
where: short stacking energy: -219.651
Base-Backbone interact. energy: 3.245
local terms energy: -305.180223
where:
bonds (distance) C4'-P energy: -59.163
bonds (distance) P-C4' energy: -63.247
flat angles C4'-P-C4' energy: -82.058
flat angles P-C4'-P energy: -37.984
tors. eta vs tors. theta energy: -62.728
Dist. restrs. and SS energy: 10.770 (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: 77
Temperature: 1.300000
Total energy: -794.987390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.987390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.773143 (E_RNA)
where:
Base-Base interactions energy: -512.141
where: short stacking energy: -213.638
Base-Backbone interact. energy: 1.225
local terms energy: -287.856958
where:
bonds (distance) C4'-P energy: -60.591
bonds (distance) P-C4' energy: -62.388
flat angles C4'-P-C4' energy: -68.046
flat angles P-C4'-P energy: -41.833
tors. eta vs tors. theta energy: -54.999
Dist. restrs. and SS energy: 3.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -751.030921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.030921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.088413 (E_RNA)
where:
Base-Base interactions energy: -491.233
where: short stacking energy: -200.889
Base-Backbone interact. energy: -0.479
local terms energy: -268.375830
where:
bonds (distance) C4'-P energy: -55.970
bonds (distance) P-C4' energy: -59.922
flat angles C4'-P-C4' energy: -67.236
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -49.080
Dist. restrs. and SS energy: 9.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1272.252021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.252021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.924840 (E_RNA)
where:
Base-Base interactions energy: -839.215
where: short stacking energy: -351.957
Base-Backbone interact. energy: 1.092
local terms energy: -437.801706
where:
bonds (distance) C4'-P energy: -85.051
bonds (distance) P-C4' energy: -87.327
flat angles C4'-P-C4' energy: -94.759
flat angles P-C4'-P energy: -52.461
tors. eta vs tors. theta energy: -118.204
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: 2, replica: 4
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1202.329094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.329094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.537326 (E_RNA)
where:
Base-Base interactions energy: -793.561
where: short stacking energy: -324.350
Base-Backbone interact. energy: -0.792
local terms energy: -412.184579
where:
bonds (distance) C4'-P energy: -66.814
bonds (distance) P-C4' energy: -89.379
flat angles C4'-P-C4' energy: -89.341
flat angles P-C4'-P energy: -51.310
tors. eta vs tors. theta energy: -115.340
Dist. restrs. and SS energy: 4.208 (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: 7
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1159.458477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.458477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.342935 (E_RNA)
where:
Base-Base interactions energy: -781.174
where: short stacking energy: -323.212
Base-Backbone interact. energy: -0.640
local terms energy: -382.529353
where:
bonds (distance) C4'-P energy: -81.769
bonds (distance) P-C4' energy: -65.367
flat angles C4'-P-C4' energy: -78.314
flat angles P-C4'-P energy: -53.406
tors. eta vs tors. theta energy: -103.674
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: 4, replica: 3
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1117.299503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.299503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.775750 (E_RNA)
where:
Base-Base interactions energy: -745.406
where: short stacking energy: -292.021
Base-Backbone interact. energy: -0.725
local terms energy: -374.645070
where:
bonds (distance) C4'-P energy: -71.223
bonds (distance) P-C4' energy: -72.330
flat angles C4'-P-C4' energy: -78.095
flat angles P-C4'-P energy: -52.847
tors. eta vs tors. theta energy: -100.150
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -978.634514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.634514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.553526 (E_RNA)
where:
Base-Base interactions energy: -630.582
where: short stacking energy: -255.001
Base-Backbone interact. energy: -1.681
local terms energy: -352.291241
where:
bonds (distance) C4'-P energy: -73.274
bonds (distance) P-C4' energy: -70.579
flat angles C4'-P-C4' energy: -76.204
flat angles P-C4'-P energy: -54.350
tors. eta vs tors. theta energy: -77.885
Dist. restrs. and SS energy: 5.919 (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: 9
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -935.034803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.034803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.077474 (E_RNA)
where:
Base-Base interactions energy: -615.474
where: short stacking energy: -251.542
Base-Backbone interact. energy: 1.441
local terms energy: -326.044487
where:
bonds (distance) C4'-P energy: -59.510
bonds (distance) P-C4' energy: -59.915
flat angles C4'-P-C4' energy: -70.466
flat angles P-C4'-P energy: -51.278
tors. eta vs tors. theta energy: -84.875
Dist. restrs. and SS energy: 5.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -853.048712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.048712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.519611 (E_RNA)
where:
Base-Base interactions energy: -542.077
where: short stacking energy: -222.644
Base-Backbone interact. energy: 0.355
local terms energy: -316.797075
where:
bonds (distance) C4'-P energy: -67.336
bonds (distance) P-C4' energy: -75.866
flat angles C4'-P-C4' energy: -70.132
flat angles P-C4'-P energy: -40.859
tors. eta vs tors. theta energy: -62.605
Dist. restrs. and SS energy: 5.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -825.026916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.026916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.644246 (E_RNA)
where:
Base-Base interactions energy: -542.570
where: short stacking energy: -220.955
Base-Backbone interact. energy: 0.698
local terms energy: -288.772697
where:
bonds (distance) C4'-P energy: -73.320
bonds (distance) P-C4' energy: -56.130
flat angles C4'-P-C4' energy: -57.898
flat angles P-C4'-P energy: -44.600
tors. eta vs tors. theta energy: -56.825
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -781.594789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.594789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.636364 (E_RNA)
where:
Base-Base interactions energy: -503.420
where: short stacking energy: -193.485
Base-Backbone interact. energy: -0.351
local terms energy: -286.865071
where:
bonds (distance) C4'-P energy: -74.936
bonds (distance) P-C4' energy: -63.785
flat angles C4'-P-C4' energy: -69.866
flat angles P-C4'-P energy: -31.825
tors. eta vs tors. theta energy: -46.452
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: 10, replica: 1
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -717.517360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.517360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.821613 (E_RNA)
where:
Base-Base interactions energy: -490.920
where: short stacking energy: -183.933
Base-Backbone interact. energy: 7.147
local terms energy: -247.049220
where:
bonds (distance) C4'-P energy: -59.128
bonds (distance) P-C4' energy: -61.999
flat angles C4'-P-C4' energy: -35.202
flat angles P-C4'-P energy: -31.810
tors. eta vs tors. theta energy: -58.911
Dist. restrs. and SS energy: 13.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1281.877388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.877388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.528084 (E_RNA)
where:
Base-Base interactions energy: -853.916
where: short stacking energy: -343.134
Base-Backbone interact. energy: -1.696
local terms energy: -430.916092
where:
bonds (distance) C4'-P energy: -70.710
bonds (distance) P-C4' energy: -84.294
flat angles C4'-P-C4' energy: -92.680
flat angles P-C4'-P energy: -60.926
tors. eta vs tors. theta energy: -122.307
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1210.400231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.400231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.485974 (E_RNA)
where:
Base-Base interactions energy: -803.647
where: short stacking energy: -342.893
Base-Backbone interact. energy: 4.457
local terms energy: -415.295999
where:
bonds (distance) C4'-P energy: -78.458
bonds (distance) P-C4' energy: -71.580
flat angles C4'-P-C4' energy: -93.803
flat angles P-C4'-P energy: -55.788
tors. eta vs tors. theta energy: -115.667
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. 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: -1159.487683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.712560 (E_RNA)
where:
Base-Base interactions energy: -789.890
where: short stacking energy: -323.671
Base-Backbone interact. energy: -0.116
local terms energy: -374.706096
where:
bonds (distance) C4'-P energy: -71.924
bonds (distance) P-C4' energy: -63.408
flat angles C4'-P-C4' energy: -77.411
flat angles P-C4'-P energy: -57.067
tors. eta vs tors. theta energy: -104.895
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: 4, replica: 3
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1136.927844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.927844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.831195 (E_RNA)
where:
Base-Base interactions energy: -740.628
where: short stacking energy: -279.596
Base-Backbone interact. energy: -1.446
local terms energy: -399.757432
where:
bonds (distance) C4'-P energy: -71.222
bonds (distance) P-C4' energy: -85.099
flat angles C4'-P-C4' energy: -85.312
flat angles P-C4'-P energy: -52.963
tors. eta vs tors. theta energy: -105.162
Dist. restrs. and SS energy: 4.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1024.909865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.909865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.516614 (E_RNA)
where:
Base-Base interactions energy: -674.437
where: short stacking energy: -265.490
Base-Backbone interact. energy: -1.765
local terms energy: -353.314895
where:
bonds (distance) C4'-P energy: -79.024
bonds (distance) P-C4' energy: -76.195
flat angles C4'-P-C4' energy: -61.941
flat angles P-C4'-P energy: -58.518
tors. eta vs tors. theta energy: -77.638
Dist. restrs. and SS energy: 4.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -944.592905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.592905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.013551 (E_RNA)
where:
Base-Base interactions energy: -609.955
where: short stacking energy: -258.836
Base-Backbone interact. energy: -1.227
local terms energy: -338.831033
where:
bonds (distance) C4'-P energy: -66.068
bonds (distance) P-C4' energy: -73.183
flat angles C4'-P-C4' energy: -70.337
flat angles P-C4'-P energy: -47.598
tors. eta vs tors. theta energy: -81.645
Dist. restrs. and SS energy: 5.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -858.192215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.192215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.128960 (E_RNA)
where:
Base-Base interactions energy: -558.281
where: short stacking energy: -226.738
Base-Backbone interact. energy: 0.773
local terms energy: -304.621195
where:
bonds (distance) C4'-P energy: -63.820
bonds (distance) P-C4' energy: -61.692
flat angles C4'-P-C4' energy: -62.508
flat angles P-C4'-P energy: -42.999
tors. eta vs tors. theta energy: -73.602
Dist. restrs. and SS energy: 3.937 (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: 8
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -839.444388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.444388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.606035 (E_RNA)
where:
Base-Base interactions energy: -548.816
where: short stacking energy: -221.246
Base-Backbone interact. energy: -2.903
local terms energy: -292.887331
where:
bonds (distance) C4'-P energy: -57.227
bonds (distance) P-C4' energy: -71.603
flat angles C4'-P-C4' energy: -64.591
flat angles P-C4'-P energy: -43.569
tors. eta vs tors. theta energy: -55.897
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: 6
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -779.360308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.360308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.225510 (E_RNA)
where:
Base-Base interactions energy: -476.751
where: short stacking energy: -181.026
Base-Backbone interact. energy: -0.637
local terms energy: -305.837506
where:
bonds (distance) C4'-P energy: -77.314
bonds (distance) P-C4' energy: -68.800
flat angles C4'-P-C4' energy: -63.554
flat angles P-C4'-P energy: -51.340
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -703.272658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.272658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.859356 (E_RNA)
where:
Base-Base interactions energy: -436.583
where: short stacking energy: -170.880
Base-Backbone interact. energy: 1.264
local terms energy: -285.540118
where:
bonds (distance) C4'-P energy: -55.776
bonds (distance) P-C4' energy: -78.575
flat angles C4'-P-C4' energy: -57.252
flat angles P-C4'-P energy: -42.731
tors. eta vs tors. theta energy: -51.206
Dist. restrs. and SS energy: 17.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1296.519646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.519646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.566169 (E_RNA)
where:
Base-Base interactions energy: -860.506
where: short stacking energy: -368.688
Base-Backbone interact. energy: 0.147
local terms energy: -441.207145
where:
bonds (distance) C4'-P energy: -81.781
bonds (distance) P-C4' energy: -80.965
flat angles C4'-P-C4' energy: -93.508
flat angles P-C4'-P energy: -64.047
tors. eta vs tors. theta energy: -120.906
Dist. restrs. and SS energy: 5.047 (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: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1187.133732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.133732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.351480 (E_RNA)
where:
Base-Base interactions energy: -796.855
where: short stacking energy: -333.250
Base-Backbone interact. energy: 1.404
local terms energy: -395.900430
where:
bonds (distance) C4'-P energy: -71.365
bonds (distance) P-C4' energy: -76.106
flat angles C4'-P-C4' energy: -87.115
flat angles P-C4'-P energy: -57.716
tors. eta vs tors. theta energy: -103.599
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1148.331568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.331568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.289507 (E_RNA)
where:
Base-Base interactions energy: -772.589
where: short stacking energy: -308.357
Base-Backbone interact. energy: -1.765
local terms energy: -377.934920
where:
bonds (distance) C4'-P energy: -71.002
bonds (distance) P-C4' energy: -77.934
flat angles C4'-P-C4' energy: -82.583
flat angles P-C4'-P energy: -54.563
tors. eta vs tors. theta energy: -91.853
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1138.127867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.127867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.976207 (E_RNA)
where:
Base-Base interactions energy: -764.764
where: short stacking energy: -293.258
Base-Backbone interact. energy: -0.226
local terms energy: -376.985532
where:
bonds (distance) C4'-P energy: -68.919
bonds (distance) P-C4' energy: -76.656
flat angles C4'-P-C4' energy: -85.721
flat angles P-C4'-P energy: -49.126
tors. eta vs tors. theta energy: -96.564
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: 5, replica: 5
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1038.494839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.494839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.465155 (E_RNA)
where:
Base-Base interactions energy: -692.559
where: short stacking energy: -278.890
Base-Backbone interact. energy: -2.647
local terms energy: -349.259040
where:
bonds (distance) C4'-P energy: -66.533
bonds (distance) P-C4' energy: -58.660
flat angles C4'-P-C4' energy: -77.343
flat angles P-C4'-P energy: -55.487
tors. eta vs tors. theta energy: -91.236
Dist. restrs. and SS energy: 5.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -928.660038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.660038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.279896 (E_RNA)
where:
Base-Base interactions energy: -599.003
where: short stacking energy: -256.605
Base-Backbone interact. energy: 3.652
local terms energy: -337.928237
where:
bonds (distance) C4'-P energy: -79.971
bonds (distance) P-C4' energy: -71.700
flat angles C4'-P-C4' energy: -71.452
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -67.209
Dist. restrs. and SS energy: 4.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -854.665438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.665438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.110013 (E_RNA)
where:
Base-Base interactions energy: -546.414
where: short stacking energy: -227.574
Base-Backbone interact. energy: 1.277
local terms energy: -312.972560
where:
bonds (distance) C4'-P energy: -55.136
bonds (distance) P-C4' energy: -76.715
flat angles C4'-P-C4' energy: -67.978
flat angles P-C4'-P energy: -54.059
tors. eta vs tors. theta energy: -59.084
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: 8, replica: 2
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -814.363441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.363441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.951470 (E_RNA)
where:
Base-Base interactions energy: -500.313
where: short stacking energy: -195.155
Base-Backbone interact. energy: -0.605
local terms energy: -320.033492
where:
bonds (distance) C4'-P energy: -67.897
bonds (distance) P-C4' energy: -74.279
flat angles C4'-P-C4' energy: -70.742
flat angles P-C4'-P energy: -45.460
tors. eta vs tors. theta energy: -61.655
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: 9, replica: 6
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -795.527710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.527710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.102571 (E_RNA)
where:
Base-Base interactions energy: -497.247
where: short stacking energy: -204.439
Base-Backbone interact. energy: -1.001
local terms energy: -301.855265
where:
bonds (distance) C4'-P energy: -58.789
bonds (distance) P-C4' energy: -69.587
flat angles C4'-P-C4' energy: -71.004
flat angles P-C4'-P energy: -36.869
tors. eta vs tors. theta energy: -65.607
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -726.112313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.112313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.326477 (E_RNA)
where:
Base-Base interactions energy: -452.127
where: short stacking energy: -181.706
Base-Backbone interact. energy: -2.125
local terms energy: -284.074540
where:
bonds (distance) C4'-P energy: -47.294
bonds (distance) P-C4' energy: -69.528
flat angles C4'-P-C4' energy: -76.548
flat angles P-C4'-P energy: -41.044
tors. eta vs tors. theta energy: -49.661
Dist. restrs. and SS energy: 12.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1281.985968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.985968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.856929 (E_RNA)
where:
Base-Base interactions energy: -843.850
where: short stacking energy: -353.614
Base-Backbone interact. energy: -1.385
local terms energy: -441.621576
where:
bonds (distance) C4'-P energy: -82.018
bonds (distance) P-C4' energy: -82.964
flat angles C4'-P-C4' energy: -94.273
flat angles P-C4'-P energy: -64.976
tors. eta vs tors. theta energy: -117.390
Dist. restrs. and SS energy: 4.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1168.802935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.802935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.344068 (E_RNA)
where:
Base-Base interactions energy: -767.008
where: short stacking energy: -315.921
Base-Backbone interact. energy: -2.646
local terms energy: -403.690094
where:
bonds (distance) C4'-P energy: -78.434
bonds (distance) P-C4' energy: -78.210
flat angles C4'-P-C4' energy: -81.822
flat angles P-C4'-P energy: -61.618
tors. eta vs tors. theta energy: -103.607
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1168.761451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.761451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.633634 (E_RNA)
where:
Base-Base interactions energy: -807.664
where: short stacking energy: -328.612
Base-Backbone interact. energy: 1.167
local terms energy: -366.137168
where:
bonds (distance) C4'-P energy: -66.243
bonds (distance) P-C4' energy: -75.331
flat angles C4'-P-C4' energy: -73.062
flat angles P-C4'-P energy: -50.011
tors. eta vs tors. theta energy: -101.490
Dist. restrs. and SS energy: 3.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1127.664210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.664210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.769705 (E_RNA)
where:
Base-Base interactions energy: -765.087
where: short stacking energy: -291.366
Base-Backbone interact. energy: -2.253
local terms energy: -366.429131
where:
bonds (distance) C4'-P energy: -66.649
bonds (distance) P-C4' energy: -72.414
flat angles C4'-P-C4' energy: -88.562
flat angles P-C4'-P energy: -47.338
tors. eta vs tors. theta energy: -91.466
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: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1048.381131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.381131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.395946 (E_RNA)
where:
Base-Base interactions energy: -692.376
where: short stacking energy: -265.141
Base-Backbone interact. energy: -1.474
local terms energy: -358.546390
where:
bonds (distance) C4'-P energy: -59.720
bonds (distance) P-C4' energy: -68.605
flat angles C4'-P-C4' energy: -83.850
flat angles P-C4'-P energy: -54.554
tors. eta vs tors. theta energy: -91.816
Dist. restrs. and SS energy: 4.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -962.971022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.971022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.689310 (E_RNA)
where:
Base-Base interactions energy: -603.835
where: short stacking energy: -251.776
Base-Backbone interact. energy: -0.231
local terms energy: -366.623614
where:
bonds (distance) C4'-P energy: -77.541
bonds (distance) P-C4' energy: -68.833
flat angles C4'-P-C4' energy: -87.983
flat angles P-C4'-P energy: -53.718
tors. eta vs tors. theta energy: -78.548
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: 7, replica: 8
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -891.438331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.438331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.319650 (E_RNA)
where:
Base-Base interactions energy: -588.326
where: short stacking energy: -249.744
Base-Backbone interact. energy: -1.190
local terms energy: -307.803289
where:
bonds (distance) C4'-P energy: -65.948
bonds (distance) P-C4' energy: -64.429
flat angles C4'-P-C4' energy: -70.753
flat angles P-C4'-P energy: -43.595
tors. eta vs tors. theta energy: -63.078
Dist. restrs. and SS energy: 5.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -828.030111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.030111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.505758 (E_RNA)
where:
Base-Base interactions energy: -498.576
where: short stacking energy: -200.487
Base-Backbone interact. energy: -2.509
local terms energy: -330.420603
where:
bonds (distance) C4'-P energy: -64.620
bonds (distance) P-C4' energy: -76.812
flat angles C4'-P-C4' energy: -78.100
flat angles P-C4'-P energy: -55.761
tors. eta vs tors. theta energy: -55.128
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -773.900033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.900033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.240412 (E_RNA)
where:
Base-Base interactions energy: -508.279
where: short stacking energy: -186.756
Base-Backbone interact. energy: 0.674
local terms energy: -273.635375
where:
bonds (distance) C4'-P energy: -50.942
bonds (distance) P-C4' energy: -68.691
flat angles C4'-P-C4' energy: -63.946
flat angles P-C4'-P energy: -37.574
tors. eta vs tors. theta energy: -52.482
Dist. restrs. and SS energy: 7.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -700.061120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.061120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.102183 (E_RNA)
where:
Base-Base interactions energy: -455.443
where: short stacking energy: -188.346
Base-Backbone interact. energy: 0.082
local terms energy: -252.741086
where:
bonds (distance) C4'-P energy: -62.522
bonds (distance) P-C4' energy: -55.863
flat angles C4'-P-C4' energy: -53.075
flat angles P-C4'-P energy: -33.816
tors. eta vs tors. theta energy: -47.464
Dist. restrs. and SS energy: 8.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1286.925466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.925466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.804496 (E_RNA)
where:
Base-Base interactions energy: -862.686
where: short stacking energy: -352.231
Base-Backbone interact. energy: -0.793
local terms energy: -427.325221
where:
bonds (distance) C4'-P energy: -71.266
bonds (distance) P-C4' energy: -86.879
flat angles C4'-P-C4' energy: -82.696
flat angles P-C4'-P energy: -61.003
tors. eta vs tors. theta energy: -125.481
Dist. restrs. and SS energy: 3.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1195.319853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.319853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.899854 (E_RNA)
where:
Base-Base interactions energy: -786.685
where: short stacking energy: -323.888
Base-Backbone interact. energy: -0.080
local terms energy: -413.134959
where:
bonds (distance) C4'-P energy: -82.821
bonds (distance) P-C4' energy: -81.205
flat angles C4'-P-C4' energy: -79.910
flat angles P-C4'-P energy: -53.469
tors. eta vs tors. theta energy: -115.730
Dist. restrs. and SS energy: 4.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1168.001478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.001478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.940757 (E_RNA)
where:
Base-Base interactions energy: -781.995
where: short stacking energy: -326.506
Base-Backbone interact. energy: -0.809
local terms energy: -389.137403
where:
bonds (distance) C4'-P energy: -78.315
bonds (distance) P-C4' energy: -73.163
flat angles C4'-P-C4' energy: -77.737
flat angles P-C4'-P energy: -54.216
tors. eta vs tors. theta energy: -105.706
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1135.423895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.423895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.601697 (E_RNA)
where:
Base-Base interactions energy: -764.710
where: short stacking energy: -301.917
Base-Backbone interact. energy: -1.836
local terms energy: -373.055538
where:
bonds (distance) C4'-P energy: -70.675
bonds (distance) P-C4' energy: -70.432
flat angles C4'-P-C4' energy: -84.819
flat angles P-C4'-P energy: -51.486
tors. eta vs tors. theta energy: -95.644
Dist. restrs. and SS energy: 4.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1024.251891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.251891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.210546 (E_RNA)
where:
Base-Base interactions energy: -684.857
where: short stacking energy: -278.538
Base-Backbone interact. energy: 0.559
local terms energy: -344.912748
where:
bonds (distance) C4'-P energy: -76.079
bonds (distance) P-C4' energy: -66.142
flat angles C4'-P-C4' energy: -70.253
flat angles P-C4'-P energy: -45.457
tors. eta vs tors. theta energy: -86.982
Dist. restrs. and SS energy: 4.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -941.588394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.588394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.651716 (E_RNA)
where:
Base-Base interactions energy: -606.687
where: short stacking energy: -247.342
Base-Backbone interact. energy: 1.478
local terms energy: -341.442663
where:
bonds (distance) C4'-P energy: -68.712
bonds (distance) P-C4' energy: -69.362
flat angles C4'-P-C4' energy: -80.787
flat angles P-C4'-P energy: -49.494
tors. eta vs tors. theta energy: -73.089
Dist. restrs. and SS energy: 5.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -872.865826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.865826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.465719 (E_RNA)
where:
Base-Base interactions energy: -553.721
where: short stacking energy: -233.590
Base-Backbone interact. energy: -0.656
local terms energy: -327.088638
where:
bonds (distance) C4'-P energy: -71.944
bonds (distance) P-C4' energy: -71.932
flat angles C4'-P-C4' energy: -69.878
flat angles P-C4'-P energy: -42.236
tors. eta vs tors. theta energy: -71.099
Dist. restrs. and SS energy: 8.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -838.025722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.025722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.926915 (E_RNA)
where:
Base-Base interactions energy: -529.232
where: short stacking energy: -216.957
Base-Backbone interact. energy: -3.714
local terms energy: -309.980592
where:
bonds (distance) C4'-P energy: -66.323
bonds (distance) P-C4' energy: -67.619
flat angles C4'-P-C4' energy: -70.098
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -54.922
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: 1
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -750.073478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.073478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.870986 (E_RNA)
where:
Base-Base interactions energy: -458.934
where: short stacking energy: -184.328
Base-Backbone interact. energy: -1.950
local terms energy: -297.987748
where:
bonds (distance) C4'-P energy: -82.274
bonds (distance) P-C4' energy: -66.624
flat angles C4'-P-C4' energy: -64.315
flat angles P-C4'-P energy: -32.640
tors. eta vs tors. theta energy: -52.135
Dist. restrs. and SS energy: 8.798 (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: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -736.800287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.800287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.758511 (E_RNA)
where:
Base-Base interactions energy: -493.224
where: short stacking energy: -193.201
Base-Backbone interact. energy: 2.911
local terms energy: -253.445603
where:
bonds (distance) C4'-P energy: -50.612
bonds (distance) P-C4' energy: -65.981
flat angles C4'-P-C4' energy: -59.813
flat angles P-C4'-P energy: -33.844
tors. eta vs tors. theta energy: -43.196
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1300.706134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.706134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.820062 (E_RNA)
where:
Base-Base interactions energy: -887.050
where: short stacking energy: -365.322
Base-Backbone interact. energy: 0.281
local terms energy: -418.051050
where:
bonds (distance) C4'-P energy: -69.624
bonds (distance) P-C4' energy: -74.936
flat angles C4'-P-C4' energy: -95.665
flat angles P-C4'-P energy: -63.558
tors. eta vs tors. theta energy: -114.268
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: 2, replica: 7
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1219.431332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.431332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.459519 (E_RNA)
where:
Base-Base interactions energy: -801.828
where: short stacking energy: -342.352
Base-Backbone interact. energy: -0.845
local terms energy: -420.786120
where:
bonds (distance) C4'-P energy: -82.552
bonds (distance) P-C4' energy: -67.696
flat angles C4'-P-C4' energy: -90.872
flat angles P-C4'-P energy: -64.631
tors. eta vs tors. theta energy: -115.035
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1191.359901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.359901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.759040 (E_RNA)
where:
Base-Base interactions energy: -779.000
where: short stacking energy: -306.255
Base-Backbone interact. energy: 0.091
local terms energy: -415.849364
where:
bonds (distance) C4'-P energy: -68.476
bonds (distance) P-C4' energy: -88.504
flat angles C4'-P-C4' energy: -89.586
flat angles P-C4'-P energy: -64.487
tors. eta vs tors. theta energy: -104.797
Dist. restrs. and SS energy: 3.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1063.061045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.061045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.020010 (E_RNA)
where:
Base-Base interactions energy: -676.700
where: short stacking energy: -274.603
Base-Backbone interact. energy: -0.187
local terms energy: -391.133191
where:
bonds (distance) C4'-P energy: -76.976
bonds (distance) P-C4' energy: -81.665
flat angles C4'-P-C4' energy: -85.431
flat angles P-C4'-P energy: -56.353
tors. eta vs tors. theta energy: -90.707
Dist. restrs. and SS energy: 4.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1111.951287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.951287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.576779 (E_RNA)
where:
Base-Base interactions energy: -722.771
where: short stacking energy: -276.588
Base-Backbone interact. energy: -0.491
local terms energy: -393.315312
where:
bonds (distance) C4'-P energy: -71.302
bonds (distance) P-C4' energy: -79.490
flat angles C4'-P-C4' energy: -83.909
flat angles P-C4'-P energy: -52.459
tors. eta vs tors. theta energy: -106.156
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: 6, replica: 9
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -938.421458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.421458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.993777 (E_RNA)
where:
Base-Base interactions energy: -590.260
where: short stacking energy: -254.451
Base-Backbone interact. energy: -0.727
local terms energy: -353.006694
where:
bonds (distance) C4'-P energy: -71.953
bonds (distance) P-C4' energy: -72.826
flat angles C4'-P-C4' energy: -69.750
flat angles P-C4'-P energy: -57.480
tors. eta vs tors. theta energy: -80.998
Dist. restrs. and SS energy: 5.572 (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: 83
Temperature: 1.200000
Total energy: -872.989570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.989570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.821909 (E_RNA)
where:
Base-Base interactions energy: -548.700
where: short stacking energy: -231.382
Base-Backbone interact. energy: -0.711
local terms energy: -329.411236
where:
bonds (distance) C4'-P energy: -74.833
bonds (distance) P-C4' energy: -64.520
flat angles C4'-P-C4' energy: -76.569
flat angles P-C4'-P energy: -44.272
tors. eta vs tors. theta energy: -69.217
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: 2
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -837.768240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.768240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.527683 (E_RNA)
where:
Base-Base interactions energy: -553.630
where: short stacking energy: -232.972
Base-Backbone interact. energy: -0.431
local terms energy: -289.466307
where:
bonds (distance) C4'-P energy: -54.362
bonds (distance) P-C4' energy: -66.053
flat angles C4'-P-C4' energy: -66.000
flat angles P-C4'-P energy: -43.806
tors. eta vs tors. theta energy: -59.246
Dist. restrs. and SS energy: 5.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -771.372904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.372904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.510580 (E_RNA)
where:
Base-Base interactions energy: -483.419
where: short stacking energy: -191.896
Base-Backbone interact. energy: -1.905
local terms energy: -293.186524
where:
bonds (distance) C4'-P energy: -65.741
bonds (distance) P-C4' energy: -78.025
flat angles C4'-P-C4' energy: -56.857
flat angles P-C4'-P energy: -49.499
tors. eta vs tors. theta energy: -43.064
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -761.067950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.067950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.988180 (E_RNA)
where:
Base-Base interactions energy: -499.793
where: short stacking energy: -200.423
Base-Backbone interact. energy: -1.980
local terms energy: -272.215355
where:
bonds (distance) C4'-P energy: -65.673
bonds (distance) P-C4' energy: -61.297
flat angles C4'-P-C4' energy: -54.633
flat angles P-C4'-P energy: -41.464
tors. eta vs tors. theta energy: -49.149
Dist. restrs. and SS energy: 12.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1298.325347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.325347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.046797 (E_RNA)
where:
Base-Base interactions energy: -882.770
where: short stacking energy: -353.966
Base-Backbone interact. energy: -0.553
local terms energy: -419.723912
where:
bonds (distance) C4'-P energy: -73.485
bonds (distance) P-C4' energy: -75.302
flat angles C4'-P-C4' energy: -87.664
flat angles P-C4'-P energy: -57.695
tors. eta vs tors. theta energy: -125.579
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: 2, replica: 7
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1183.293767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.293767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.940141 (E_RNA)
where:
Base-Base interactions energy: -787.354
where: short stacking energy: -315.673
Base-Backbone interact. energy: -1.076
local terms energy: -398.510125
where:
bonds (distance) C4'-P energy: -76.444
bonds (distance) P-C4' energy: -77.782
flat angles C4'-P-C4' energy: -83.980
flat angles P-C4'-P energy: -48.563
tors. eta vs tors. theta energy: -111.741
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1166.368376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.368376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.976863 (E_RNA)
where:
Base-Base interactions energy: -777.887
where: short stacking energy: -313.193
Base-Backbone interact. energy: -1.329
local terms energy: -391.761136
where:
bonds (distance) C4'-P energy: -71.207
bonds (distance) P-C4' energy: -79.354
flat angles C4'-P-C4' energy: -74.414
flat angles P-C4'-P energy: -60.884
tors. eta vs tors. theta energy: -105.902
Dist. restrs. and SS energy: 4.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1048.359225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.359225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.058112 (E_RNA)
where:
Base-Base interactions energy: -701.641
where: short stacking energy: -275.827
Base-Backbone interact. energy: -1.270
local terms energy: -349.146978
where:
bonds (distance) C4'-P energy: -64.893
bonds (distance) P-C4' energy: -60.981
flat angles C4'-P-C4' energy: -81.040
flat angles P-C4'-P energy: -65.473
tors. eta vs tors. theta energy: -76.759
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: 5, replica: 3
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1124.995298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.995298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.848441 (E_RNA)
where:
Base-Base interactions energy: -743.879
where: short stacking energy: -293.712
Base-Backbone interact. energy: -2.560
local terms energy: -382.409206
where:
bonds (distance) C4'-P energy: -66.656
bonds (distance) P-C4' energy: -72.715
flat angles C4'-P-C4' energy: -85.095
flat angles P-C4'-P energy: -54.703
tors. eta vs tors. theta energy: -103.241
Dist. restrs. and SS energy: 3.853 (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: 9
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -923.858073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.858073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.889127 (E_RNA)
where:
Base-Base interactions energy: -593.145
where: short stacking energy: -248.007
Base-Backbone interact. energy: -0.495
local terms energy: -334.248807
where:
bonds (distance) C4'-P energy: -73.574
bonds (distance) P-C4' energy: -67.070
flat angles C4'-P-C4' energy: -71.607
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -74.321
Dist. restrs. and SS energy: 4.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -874.011701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.011701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.391653 (E_RNA)
where:
Base-Base interactions energy: -580.569
where: short stacking energy: -225.208
Base-Backbone interact. energy: 0.366
local terms energy: -298.188601
where:
bonds (distance) C4'-P energy: -64.426
bonds (distance) P-C4' energy: -56.004
flat angles C4'-P-C4' energy: -74.847
flat angles P-C4'-P energy: -51.711
tors. eta vs tors. theta energy: -51.201
Dist. restrs. and SS energy: 4.380 (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: 2
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -818.612395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.612395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.420867 (E_RNA)
where:
Base-Base interactions energy: -522.165
where: short stacking energy: -223.750
Base-Backbone interact. energy: 1.170
local terms energy: -302.426230
where:
bonds (distance) C4'-P energy: -56.688
bonds (distance) P-C4' energy: -79.204
flat angles C4'-P-C4' energy: -62.721
flat angles P-C4'-P energy: -47.920
tors. eta vs tors. theta energy: -55.894
Dist. restrs. and SS energy: 4.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -770.168561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.168561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.120128 (E_RNA)
where:
Base-Base interactions energy: -488.716
where: short stacking energy: -214.185
Base-Backbone interact. energy: -0.544
local terms energy: -287.860071
where:
bonds (distance) C4'-P energy: -59.327
bonds (distance) P-C4' energy: -68.596
flat angles C4'-P-C4' energy: -66.398
flat angles P-C4'-P energy: -40.196
tors. eta vs tors. theta energy: -53.344
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: 10, replica: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -707.246736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.246736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.082865 (E_RNA)
where:
Base-Base interactions energy: -444.067
where: short stacking energy: -191.030
Base-Backbone interact. energy: -1.292
local terms energy: -274.724236
where:
bonds (distance) C4'-P energy: -48.615
bonds (distance) P-C4' energy: -66.212
flat angles C4'-P-C4' energy: -59.133
flat angles P-C4'-P energy: -30.485
tors. eta vs tors. theta energy: -70.279
Dist. restrs. and SS energy: 12.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1318.532200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.532200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.251364 (E_RNA)
where:
Base-Base interactions energy: -897.502
where: short stacking energy: -381.205
Base-Backbone interact. energy: -2.411
local terms energy: -423.338173
where:
bonds (distance) C4'-P energy: -80.398
bonds (distance) P-C4' energy: -76.354
flat angles C4'-P-C4' energy: -84.254
flat angles P-C4'-P energy: -57.147
tors. eta vs tors. theta energy: -125.185
Dist. restrs. and SS energy: 4.719 (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: 7
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1185.281484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.237093 (E_RNA)
where:
Base-Base interactions energy: -794.791
where: short stacking energy: -328.200
Base-Backbone interact. energy: -1.079
local terms energy: -393.367203
where:
bonds (distance) C4'-P energy: -70.401
bonds (distance) P-C4' energy: -79.164
flat angles C4'-P-C4' energy: -78.590
flat angles P-C4'-P energy: -53.383
tors. eta vs tors. theta energy: -111.829
Dist. restrs. and SS energy: 3.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1170.117343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.117343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.013048 (E_RNA)
where:
Base-Base interactions energy: -771.153
where: short stacking energy: -318.711
Base-Backbone interact. energy: 0.431
local terms energy: -403.291157
where:
bonds (distance) C4'-P energy: -75.246
bonds (distance) P-C4' energy: -81.943
flat angles C4'-P-C4' energy: -83.244
flat angles P-C4'-P energy: -53.018
tors. eta vs tors. theta energy: -109.840
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1124.320855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.320855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.902724 (E_RNA)
where:
Base-Base interactions energy: -780.160
where: short stacking energy: -281.232
Base-Backbone interact. energy: -2.818
local terms energy: -345.924574
where:
bonds (distance) C4'-P energy: -71.703
bonds (distance) P-C4' energy: -65.322
flat angles C4'-P-C4' energy: -70.165
flat angles P-C4'-P energy: -59.838
tors. eta vs tors. theta energy: -78.896
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: 5, replica: 5
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1021.992758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.992758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.793813 (E_RNA)
where:
Base-Base interactions energy: -683.251
where: short stacking energy: -253.694
Base-Backbone interact. energy: 0.251
local terms energy: -343.793897
where:
bonds (distance) C4'-P energy: -54.228
bonds (distance) P-C4' energy: -78.933
flat angles C4'-P-C4' energy: -72.008
flat angles P-C4'-P energy: -54.753
tors. eta vs tors. theta energy: -83.872
Dist. restrs. and SS energy: 4.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -907.124221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.476603 (E_RNA)
where:
Base-Base interactions energy: -573.120
where: short stacking energy: -242.098
Base-Backbone interact. energy: 1.872
local terms energy: -342.228082
where:
bonds (distance) C4'-P energy: -78.081
bonds (distance) P-C4' energy: -68.729
flat angles C4'-P-C4' energy: -77.257
flat angles P-C4'-P energy: -42.946
tors. eta vs tors. theta energy: -75.214
Dist. restrs. and SS energy: 6.352 (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: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -841.564811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.564811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.038037 (E_RNA)
where:
Base-Base interactions energy: -525.670
where: short stacking energy: -213.490
Base-Backbone interact. energy: -1.079
local terms energy: -320.289063
where:
bonds (distance) C4'-P energy: -71.149
bonds (distance) P-C4' energy: -74.458
flat angles C4'-P-C4' energy: -70.232
flat angles P-C4'-P energy: -54.782
tors. eta vs tors. theta energy: -49.668
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: 8, replica: 2
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -820.634203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.634203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.551535 (E_RNA)
where:
Base-Base interactions energy: -533.923
where: short stacking energy: -221.846
Base-Backbone interact. energy: 1.438
local terms energy: -293.066111
where:
bonds (distance) C4'-P energy: -66.374
bonds (distance) P-C4' energy: -64.935
flat angles C4'-P-C4' energy: -72.535
flat angles P-C4'-P energy: -28.033
tors. eta vs tors. theta energy: -61.190
Dist. restrs. and SS energy: 4.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -798.210017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.210017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.876464 (E_RNA)
where:
Base-Base interactions energy: -534.088
where: short stacking energy: -205.585
Base-Backbone interact. energy: 2.747
local terms energy: -270.535670
where:
bonds (distance) C4'-P energy: -57.500
bonds (distance) P-C4' energy: -58.882
flat angles C4'-P-C4' energy: -66.678
flat angles P-C4'-P energy: -31.034
tors. eta vs tors. theta energy: -56.443
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -714.813757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.813757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.311224 (E_RNA)
where:
Base-Base interactions energy: -457.672
where: short stacking energy: -197.760
Base-Backbone interact. energy: 0.295
local terms energy: -264.933654
where:
bonds (distance) C4'-P energy: -68.483
bonds (distance) P-C4' energy: -50.386
flat angles C4'-P-C4' energy: -53.071
flat angles P-C4'-P energy: -46.624
tors. eta vs tors. theta energy: -46.370
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: 1, replica: 10
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1300.259074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.259074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.427069 (E_RNA)
where:
Base-Base interactions energy: -888.240
where: short stacking energy: -364.015
Base-Backbone interact. energy: -1.358
local terms energy: -414.829007
where:
bonds (distance) C4'-P energy: -75.665
bonds (distance) P-C4' energy: -71.185
flat angles C4'-P-C4' energy: -91.573
flat angles P-C4'-P energy: -54.461
tors. eta vs tors. theta energy: -121.945
Dist. restrs. and SS energy: 4.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1196.670210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.670210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.631694 (E_RNA)
where:
Base-Base interactions energy: -807.624
where: short stacking energy: -335.082
Base-Backbone interact. energy: 0.544
local terms energy: -393.551610
where:
bonds (distance) C4'-P energy: -69.047
bonds (distance) P-C4' energy: -70.134
flat angles C4'-P-C4' energy: -88.725
flat angles P-C4'-P energy: -56.078
tors. eta vs tors. theta energy: -109.567
Dist. restrs. and SS energy: 3.961 (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: 3
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1172.707467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.707467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.393935 (E_RNA)
where:
Base-Base interactions energy: -787.226
where: short stacking energy: -299.640
Base-Backbone interact. energy: 4.142
local terms energy: -394.309575
where:
bonds (distance) C4'-P energy: -66.431
bonds (distance) P-C4' energy: -82.119
flat angles C4'-P-C4' energy: -82.825
flat angles P-C4'-P energy: -59.646
tors. eta vs tors. theta energy: -103.288
Dist. restrs. and SS energy: 4.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1136.249684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.249684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.420065 (E_RNA)
where:
Base-Base interactions energy: -756.451
where: short stacking energy: -309.146
Base-Backbone interact. energy: -0.525
local terms energy: -382.444662
where:
bonds (distance) C4'-P energy: -65.406
bonds (distance) P-C4' energy: -77.627
flat angles C4'-P-C4' energy: -79.844
flat angles P-C4'-P energy: -58.292
tors. eta vs tors. theta energy: -101.276
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1031.236359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.236359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.820160 (E_RNA)
where:
Base-Base interactions energy: -684.478
where: short stacking energy: -289.981
Base-Backbone interact. energy: -2.903
local terms energy: -347.439450
where:
bonds (distance) C4'-P energy: -61.744
bonds (distance) P-C4' energy: -75.937
flat angles C4'-P-C4' energy: -79.899
flat angles P-C4'-P energy: -39.989
tors. eta vs tors. theta energy: -89.872
Dist. restrs. and SS energy: 3.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -918.302287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.302287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.655378 (E_RNA)
where:
Base-Base interactions energy: -595.688
where: short stacking energy: -244.319
Base-Backbone interact. energy: 0.317
local terms energy: -329.283800
where:
bonds (distance) C4'-P energy: -53.386
bonds (distance) P-C4' energy: -76.946
flat angles C4'-P-C4' energy: -66.932
flat angles P-C4'-P energy: -55.900
tors. eta vs tors. theta energy: -76.120
Dist. restrs. and SS energy: 6.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -839.793439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.793439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.315558 (E_RNA)
where:
Base-Base interactions energy: -529.615
where: short stacking energy: -226.298
Base-Backbone interact. energy: -2.152
local terms energy: -314.548890
where:
bonds (distance) C4'-P energy: -68.590
bonds (distance) P-C4' energy: -74.893
flat angles C4'-P-C4' energy: -63.562
flat angles P-C4'-P energy: -44.078
tors. eta vs tors. theta energy: -63.426
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: 8, replica: 8
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -822.466572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.466572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.157608 (E_RNA)
where:
Base-Base interactions energy: -528.676
where: short stacking energy: -221.434
Base-Backbone interact. energy: 4.912
local terms energy: -303.393773
where:
bonds (distance) C4'-P energy: -68.657
bonds (distance) P-C4' energy: -64.183
flat angles C4'-P-C4' energy: -72.444
flat angles P-C4'-P energy: -30.012
tors. eta vs tors. theta energy: -68.097
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: 6
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -779.094862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.094862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.477854 (E_RNA)
where:
Base-Base interactions energy: -511.565
where: short stacking energy: -188.722
Base-Backbone interact. energy: 0.963
local terms energy: -273.875956
where:
bonds (distance) C4'-P energy: -56.922
bonds (distance) P-C4' energy: -54.997
flat angles C4'-P-C4' energy: -66.040
flat angles P-C4'-P energy: -44.236
tors. eta vs tors. theta energy: -51.681
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -692.722963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.722963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.327375 (E_RNA)
where:
Base-Base interactions energy: -437.877
where: short stacking energy: -181.282
Base-Backbone interact. energy: 1.247
local terms energy: -266.697387
where:
bonds (distance) C4'-P energy: -55.600
bonds (distance) P-C4' energy: -53.126
flat angles C4'-P-C4' energy: -57.992
flat angles P-C4'-P energy: -42.566
tors. eta vs tors. theta energy: -57.413
Dist. restrs. and SS energy: 10.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1288.704824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.704824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.788853 (E_RNA)
where:
Base-Base interactions energy: -855.945
where: short stacking energy: -344.762
Base-Backbone interact. energy: -1.283
local terms energy: -435.561486
where:
bonds (distance) C4'-P energy: -83.074
bonds (distance) P-C4' energy: -82.181
flat angles C4'-P-C4' energy: -86.293
flat angles P-C4'-P energy: -62.902
tors. eta vs tors. theta energy: -121.112
Dist. restrs. and SS energy: 4.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1211.979616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.979616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.610987 (E_RNA)
where:
Base-Base interactions energy: -809.139
where: short stacking energy: -333.592
Base-Backbone interact. energy: -0.979
local terms energy: -406.492907
where:
bonds (distance) C4'-P energy: -77.174
bonds (distance) P-C4' energy: -74.846
flat angles C4'-P-C4' energy: -83.993
flat angles P-C4'-P energy: -60.452
tors. eta vs tors. theta energy: -110.028
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1176.361951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.361951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.206382 (E_RNA)
where:
Base-Base interactions energy: -792.753
where: short stacking energy: -297.806
Base-Backbone interact. energy: -3.152
local terms energy: -384.300991
where:
bonds (distance) C4'-P energy: -82.956
bonds (distance) P-C4' energy: -78.713
flat angles C4'-P-C4' energy: -79.834
flat angles P-C4'-P energy: -51.777
tors. eta vs tors. theta energy: -91.021
Dist. restrs. and SS energy: 3.844 (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: 4
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1098.137052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.964605 (E_RNA)
where:
Base-Base interactions energy: -766.469
where: short stacking energy: -289.602
Base-Backbone interact. energy: 0.656
local terms energy: -337.151550
where:
bonds (distance) C4'-P energy: -68.328
bonds (distance) P-C4' energy: -61.502
flat angles C4'-P-C4' energy: -79.054
flat angles P-C4'-P energy: -44.877
tors. eta vs tors. theta energy: -83.391
Dist. restrs. and SS energy: 4.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1018.553656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.553656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.833372 (E_RNA)
where:
Base-Base interactions energy: -692.876
where: short stacking energy: -265.554
Base-Backbone interact. energy: 1.353
local terms energy: -331.310826
where:
bonds (distance) C4'-P energy: -64.070
bonds (distance) P-C4' energy: -74.766
flat angles C4'-P-C4' energy: -66.562
flat angles P-C4'-P energy: -44.223
tors. eta vs tors. theta energy: -81.690
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: 6, replica: 9
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -891.765410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.765410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.729806 (E_RNA)
where:
Base-Base interactions energy: -561.029
where: short stacking energy: -235.672
Base-Backbone interact. energy: 0.118
local terms energy: -335.818438
where:
bonds (distance) C4'-P energy: -69.433
bonds (distance) P-C4' energy: -63.300
flat angles C4'-P-C4' energy: -81.408
flat angles P-C4'-P energy: -55.981
tors. eta vs tors. theta energy: -65.696
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -832.060727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.060727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.728995 (E_RNA)
where:
Base-Base interactions energy: -528.742
where: short stacking energy: -213.160
Base-Backbone interact. energy: -1.057
local terms energy: -306.930350
where:
bonds (distance) C4'-P energy: -67.696
bonds (distance) P-C4' energy: -65.485
flat angles C4'-P-C4' energy: -81.069
flat angles P-C4'-P energy: -36.217
tors. eta vs tors. theta energy: -56.462
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: 8, replica: 8
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -842.160338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.160338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.590396 (E_RNA)
where:
Base-Base interactions energy: -517.364
where: short stacking energy: -208.394
Base-Backbone interact. energy: 2.584
local terms energy: -331.810715
where:
bonds (distance) C4'-P energy: -82.715
bonds (distance) P-C4' energy: -65.456
flat angles C4'-P-C4' energy: -75.722
flat angles P-C4'-P energy: -42.151
tors. eta vs tors. theta energy: -65.767
Dist. restrs. and SS energy: 4.430 (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: 6
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -824.344241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.344241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.136479 (E_RNA)
where:
Base-Base interactions energy: -538.997
where: short stacking energy: -227.306
Base-Backbone interact. energy: 0.108
local terms energy: -289.247460
where:
bonds (distance) C4'-P energy: -52.611
bonds (distance) P-C4' energy: -66.910
flat angles C4'-P-C4' energy: -55.271
flat angles P-C4'-P energy: -52.798
tors. eta vs tors. theta energy: -61.657
Dist. restrs. and SS energy: 3.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -669.258298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.258298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.819730 (E_RNA)
where:
Base-Base interactions energy: -424.176
where: short stacking energy: -169.244
Base-Backbone interact. energy: -0.587
local terms energy: -255.056778
where:
bonds (distance) C4'-P energy: -61.509
bonds (distance) P-C4' energy: -60.460
flat angles C4'-P-C4' energy: -66.534
flat angles P-C4'-P energy: -26.550
tors. eta vs tors. theta energy: -40.004
Dist. restrs. and SS energy: 10.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1269.021212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.021212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.528508 (E_RNA)
where:
Base-Base interactions energy: -849.058
where: short stacking energy: -349.990
Base-Backbone interact. energy: -4.509
local terms energy: -419.960710
where:
bonds (distance) C4'-P energy: -81.118
bonds (distance) P-C4' energy: -89.283
flat angles C4'-P-C4' energy: -80.109
flat angles P-C4'-P energy: -55.129
tors. eta vs tors. theta energy: -114.321
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1211.618555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.170495 (E_RNA)
where:
Base-Base interactions energy: -816.864
where: short stacking energy: -332.300
Base-Backbone interact. energy: -0.244
local terms energy: -399.062453
where:
bonds (distance) C4'-P energy: -66.754
bonds (distance) P-C4' energy: -77.704
flat angles C4'-P-C4' energy: -94.436
flat angles P-C4'-P energy: -52.770
tors. eta vs tors. theta energy: -107.398
Dist. restrs. and SS energy: 4.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1220.925299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.925299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.355899 (E_RNA)
where:
Base-Base interactions energy: -823.440
where: short stacking energy: -298.605
Base-Backbone interact. energy: -2.048
local terms energy: -399.868204
where:
bonds (distance) C4'-P energy: -76.922
bonds (distance) P-C4' energy: -66.567
flat angles C4'-P-C4' energy: -87.534
flat angles P-C4'-P energy: -60.583
tors. eta vs tors. theta energy: -108.262
Dist. restrs. and SS energy: 4.431 (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: 4
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1130.226499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.226499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.961088 (E_RNA)
where:
Base-Base interactions energy: -731.829
where: short stacking energy: -287.874
Base-Backbone interact. energy: -3.594
local terms energy: -399.538922
where:
bonds (distance) C4'-P energy: -76.504
bonds (distance) P-C4' energy: -78.125
flat angles C4'-P-C4' energy: -89.523
flat angles P-C4'-P energy: -62.312
tors. eta vs tors. theta energy: -93.075
Dist. restrs. and SS energy: 4.735 (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: 88
Temperature: 1.100000
Total energy: -1041.385799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.385799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.929793 (E_RNA)
where:
Base-Base interactions energy: -672.742
where: short stacking energy: -296.819
Base-Backbone interact. energy: -1.624
local terms energy: -371.563328
where:
bonds (distance) C4'-P energy: -66.000
bonds (distance) P-C4' energy: -76.183
flat angles C4'-P-C4' energy: -82.005
flat angles P-C4'-P energy: -59.954
tors. eta vs tors. theta energy: -87.422
Dist. restrs. and SS energy: 4.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -912.472436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.472436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.770800 (E_RNA)
where:
Base-Base interactions energy: -597.612
where: short stacking energy: -246.229
Base-Backbone interact. energy: 2.071
local terms energy: -322.229557
where:
bonds (distance) C4'-P energy: -65.654
bonds (distance) P-C4' energy: -65.060
flat angles C4'-P-C4' energy: -65.984
flat angles P-C4'-P energy: -54.751
tors. eta vs tors. theta energy: -70.781
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: 7, replica: 2
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -860.461494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.461494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.246178 (E_RNA)
where:
Base-Base interactions energy: -539.383
where: short stacking energy: -228.343
Base-Backbone interact. energy: -2.440
local terms energy: -323.422920
where:
bonds (distance) C4'-P energy: -64.776
bonds (distance) P-C4' energy: -76.464
flat angles C4'-P-C4' energy: -77.809
flat angles P-C4'-P energy: -49.811
tors. eta vs tors. theta energy: -54.564
Dist. restrs. and SS energy: 4.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -834.722441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.722441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.125324 (E_RNA)
where:
Base-Base interactions energy: -548.026
where: short stacking energy: -228.921
Base-Backbone interact. energy: -0.921
local terms energy: -292.178657
where:
bonds (distance) C4'-P energy: -63.226
bonds (distance) P-C4' energy: -69.139
flat angles C4'-P-C4' energy: -66.976
flat angles P-C4'-P energy: -33.154
tors. eta vs tors. theta energy: -59.684
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: 9, replica: 6
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -827.553137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.553137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.631719 (E_RNA)
where:
Base-Base interactions energy: -513.970
where: short stacking energy: -219.222
Base-Backbone interact. energy: 1.167
local terms energy: -318.828163
where:
bonds (distance) C4'-P energy: -69.513
bonds (distance) P-C4' energy: -64.540
flat angles C4'-P-C4' energy: -75.214
flat angles P-C4'-P energy: -49.122
tors. eta vs tors. theta energy: -60.439
Dist. restrs. and SS energy: 4.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -656.455367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.455367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.123952 (E_RNA)
where:
Base-Base interactions energy: -415.413
where: short stacking energy: -169.660
Base-Backbone interact. energy: 7.423
local terms energy: -262.134092
where:
bonds (distance) C4'-P energy: -55.369
bonds (distance) P-C4' energy: -72.862
flat angles C4'-P-C4' energy: -73.661
flat angles P-C4'-P energy: -26.329
tors. eta vs tors. theta energy: -33.913
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: 1, replica: 10
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1271.875651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.875651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.493060 (E_RNA)
where:
Base-Base interactions energy: -860.442
where: short stacking energy: -353.833
Base-Backbone interact. energy: -1.597
local terms energy: -414.453644
where:
bonds (distance) C4'-P energy: -76.294
bonds (distance) P-C4' energy: -84.265
flat angles C4'-P-C4' energy: -85.961
flat angles P-C4'-P energy: -56.175
tors. eta vs tors. theta energy: -111.758
Dist. restrs. and SS energy: 4.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1217.903392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.903392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.143087 (E_RNA)
where:
Base-Base interactions energy: -811.636
where: short stacking energy: -330.510
Base-Backbone interact. energy: -2.685
local terms energy: -407.822351
where:
bonds (distance) C4'-P energy: -78.000
bonds (distance) P-C4' energy: -76.000
flat angles C4'-P-C4' energy: -96.930
flat angles P-C4'-P energy: -53.258
tors. eta vs tors. theta energy: -103.634
Dist. restrs. and SS energy: 4.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1219.626429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.626429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.538914 (E_RNA)
where:
Base-Base interactions energy: -804.276
where: short stacking energy: -314.604
Base-Backbone interact. energy: -1.594
local terms energy: -417.669086
where:
bonds (distance) C4'-P energy: -76.965
bonds (distance) P-C4' energy: -83.525
flat angles C4'-P-C4' energy: -89.156
flat angles P-C4'-P energy: -50.411
tors. eta vs tors. theta energy: -117.612
Dist. restrs. and SS energy: 3.912 (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: 4
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1128.408453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.408453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.437618 (E_RNA)
where:
Base-Base interactions energy: -767.803
where: short stacking energy: -294.915
Base-Backbone interact. energy: -0.051
local terms energy: -365.584072
where:
bonds (distance) C4'-P energy: -66.992
bonds (distance) P-C4' energy: -79.591
flat angles C4'-P-C4' energy: -82.043
flat angles P-C4'-P energy: -44.472
tors. eta vs tors. theta energy: -92.486
Dist. restrs. and SS energy: 5.029 (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: 5
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1059.784164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.784164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.796895 (E_RNA)
where:
Base-Base interactions energy: -692.716
where: short stacking energy: -286.577
Base-Backbone interact. energy: 3.397
local terms energy: -374.477916
where:
bonds (distance) C4'-P energy: -75.730
bonds (distance) P-C4' energy: -74.343
flat angles C4'-P-C4' energy: -84.819
flat angles P-C4'-P energy: -55.730
tors. eta vs tors. theta energy: -83.856
Dist. restrs. and SS energy: 4.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -961.028304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.028304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.015466 (E_RNA)
where:
Base-Base interactions energy: -626.556
where: short stacking energy: -276.790
Base-Backbone interact. energy: 1.807
local terms energy: -343.266417
where:
bonds (distance) C4'-P energy: -62.131
bonds (distance) P-C4' energy: -83.530
flat angles C4'-P-C4' energy: -69.496
flat angles P-C4'-P energy: -44.636
tors. eta vs tors. theta energy: -83.474
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: 7, replica: 2
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -882.906722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.906722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.596706 (E_RNA)
where:
Base-Base interactions energy: -566.173
where: short stacking energy: -249.509
Base-Backbone interact. energy: 1.047
local terms energy: -322.470151
where:
bonds (distance) C4'-P energy: -64.229
bonds (distance) P-C4' energy: -63.738
flat angles C4'-P-C4' energy: -70.227
flat angles P-C4'-P energy: -39.256
tors. eta vs tors. theta energy: -85.020
Dist. restrs. and SS energy: 4.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -832.440067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.440067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.496416 (E_RNA)
where:
Base-Base interactions energy: -536.227
where: short stacking energy: -229.394
Base-Backbone interact. energy: -1.408
local terms energy: -299.861364
where:
bonds (distance) C4'-P energy: -69.500
bonds (distance) P-C4' energy: -72.988
flat angles C4'-P-C4' energy: -56.199
flat angles P-C4'-P energy: -49.979
tors. eta vs tors. theta energy: -51.195
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: 9, replica: 8
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -792.333804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.333804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.884665 (E_RNA)
where:
Base-Base interactions energy: -505.871
where: short stacking energy: -195.893
Base-Backbone interact. energy: 1.356
local terms energy: -297.370468
where:
bonds (distance) C4'-P energy: -60.525
bonds (distance) P-C4' energy: -68.952
flat angles C4'-P-C4' energy: -75.553
flat angles P-C4'-P energy: -40.489
tors. eta vs tors. theta energy: -51.851
Dist. restrs. and SS energy: 9.551 (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: 1
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -661.190757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.190757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.044853 (E_RNA)
where:
Base-Base interactions energy: -374.331
where: short stacking energy: -169.631
Base-Backbone interact. energy: 4.320
local terms energy: -304.033287
where:
bonds (distance) C4'-P energy: -63.246
bonds (distance) P-C4' energy: -72.829
flat angles C4'-P-C4' energy: -69.318
flat angles P-C4'-P energy: -47.730
tors. eta vs tors. theta energy: -50.911
Dist. restrs. and SS energy: 12.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1270.029005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.029005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.311414 (E_RNA)
where:
Base-Base interactions energy: -840.565
where: short stacking energy: -345.980
Base-Backbone interact. energy: -1.930
local terms energy: -432.816099
where:
bonds (distance) C4'-P energy: -86.804
bonds (distance) P-C4' energy: -72.321
flat angles C4'-P-C4' energy: -92.619
flat angles P-C4'-P energy: -64.605
tors. eta vs tors. theta energy: -116.466
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: 2, replica: 7
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1235.127353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.127353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.740337 (E_RNA)
where:
Base-Base interactions energy: -835.672
where: short stacking energy: -342.877
Base-Backbone interact. energy: 0.172
local terms energy: -405.240245
where:
bonds (distance) C4'-P energy: -71.508
bonds (distance) P-C4' energy: -77.414
flat angles C4'-P-C4' energy: -90.239
flat angles P-C4'-P energy: -60.776
tors. eta vs tors. theta energy: -105.304
Dist. restrs. and SS energy: 5.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1187.515706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.515706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.896328 (E_RNA)
where:
Base-Base interactions energy: -797.008
where: short stacking energy: -303.200
Base-Backbone interact. energy: -4.200
local terms energy: -390.688554
where:
bonds (distance) C4'-P energy: -81.687
bonds (distance) P-C4' energy: -69.219
flat angles C4'-P-C4' energy: -88.237
flat angles P-C4'-P energy: -56.067
tors. eta vs tors. theta energy: -95.478
Dist. restrs. and SS energy: 4.381 (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: 4
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1106.252615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.252615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.394845 (E_RNA)
where:
Base-Base interactions energy: -747.513
where: short stacking energy: -303.462
Base-Backbone interact. energy: -1.905
local terms energy: -360.976987
where:
bonds (distance) C4'-P energy: -75.736
bonds (distance) P-C4' energy: -64.007
flat angles C4'-P-C4' energy: -79.708
flat angles P-C4'-P energy: -47.512
tors. eta vs tors. theta energy: -94.013
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1049.062539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.062539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.299458 (E_RNA)
where:
Base-Base interactions energy: -694.854
where: short stacking energy: -285.701
Base-Backbone interact. energy: -3.564
local terms energy: -354.881799
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -73.180
flat angles C4'-P-C4' energy: -81.165
flat angles P-C4'-P energy: -43.433
tors. eta vs tors. theta energy: -95.057
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -945.437286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.437286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.596838 (E_RNA)
where:
Base-Base interactions energy: -619.168
where: short stacking energy: -259.290
Base-Backbone interact. energy: -0.420
local terms energy: -331.008956
where:
bonds (distance) C4'-P energy: -64.111
bonds (distance) P-C4' energy: -67.485
flat angles C4'-P-C4' energy: -73.901
flat angles P-C4'-P energy: -45.999
tors. eta vs tors. theta energy: -79.512
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: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -901.901641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.901641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.988441 (E_RNA)
where:
Base-Base interactions energy: -573.106
where: short stacking energy: -233.300
Base-Backbone interact. energy: -1.401
local terms energy: -332.482165
where:
bonds (distance) C4'-P energy: -69.715
bonds (distance) P-C4' energy: -68.903
flat angles C4'-P-C4' energy: -71.426
flat angles P-C4'-P energy: -54.264
tors. eta vs tors. theta energy: -68.173
Dist. restrs. and SS energy: 5.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -835.081521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.081521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.488687 (E_RNA)
where:
Base-Base interactions energy: -534.819
where: short stacking energy: -217.704
Base-Backbone interact. energy: 0.350
local terms energy: -305.019034
where:
bonds (distance) C4'-P energy: -64.467
bonds (distance) P-C4' energy: -66.581
flat angles C4'-P-C4' energy: -61.548
flat angles P-C4'-P energy: -49.000
tors. eta vs tors. theta energy: -63.423
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -846.093510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.093510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.367155 (E_RNA)
where:
Base-Base interactions energy: -557.274
where: short stacking energy: -235.315
Base-Backbone interact. energy: 2.255
local terms energy: -294.348523
where:
bonds (distance) C4'-P energy: -71.640
bonds (distance) P-C4' energy: -62.039
flat angles C4'-P-C4' energy: -53.693
flat angles P-C4'-P energy: -41.458
tors. eta vs tors. theta energy: -65.518
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: 10, replica: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -611.601655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.601655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.063375 (E_RNA)
where:
Base-Base interactions energy: -347.599
where: short stacking energy: -150.494
Base-Backbone interact. energy: 2.819
local terms energy: -275.282713
where:
bonds (distance) C4'-P energy: -71.767
bonds (distance) P-C4' energy: -75.017
flat angles C4'-P-C4' energy: -52.866
flat angles P-C4'-P energy: -43.222
tors. eta vs tors. theta energy: -32.410
Dist. restrs. and SS energy: 8.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1278.181175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.181175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.753357 (E_RNA)
where:
Base-Base interactions energy: -852.655
where: short stacking energy: -333.689
Base-Backbone interact. energy: -0.460
local terms energy: -431.638693
where:
bonds (distance) C4'-P energy: -82.483
bonds (distance) P-C4' energy: -78.782
flat angles C4'-P-C4' energy: -95.210
flat angles P-C4'-P energy: -61.883
tors. eta vs tors. theta energy: -113.281
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: 2, replica: 3
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1263.099801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.099801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.080969 (E_RNA)
where:
Base-Base interactions energy: -852.034
where: short stacking energy: -310.648
Base-Backbone interact. energy: -2.183
local terms energy: -412.863663
where:
bonds (distance) C4'-P energy: -82.011
bonds (distance) P-C4' energy: -85.290
flat angles C4'-P-C4' energy: -80.192
flat angles P-C4'-P energy: -59.183
tors. eta vs tors. theta energy: -106.188
Dist. restrs. and SS energy: 3.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1197.180635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.180635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.272759 (E_RNA)
where:
Base-Base interactions energy: -790.062
where: short stacking energy: -327.613
Base-Backbone interact. energy: 0.620
local terms energy: -411.831474
where:
bonds (distance) C4'-P energy: -79.523
bonds (distance) P-C4' energy: -78.545
flat angles C4'-P-C4' energy: -80.120
flat angles P-C4'-P energy: -67.526
tors. eta vs tors. theta energy: -106.118
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: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1126.409527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.409527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.687285 (E_RNA)
where:
Base-Base interactions energy: -735.220
where: short stacking energy: -301.583
Base-Backbone interact. energy: -1.423
local terms energy: -394.043967
where:
bonds (distance) C4'-P energy: -77.744
bonds (distance) P-C4' energy: -80.529
flat angles C4'-P-C4' energy: -83.931
flat angles P-C4'-P energy: -51.790
tors. eta vs tors. theta energy: -100.051
Dist. restrs. and SS energy: 4.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1039.100829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.100829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.894817 (E_RNA)
where:
Base-Base interactions energy: -705.683
where: short stacking energy: -271.185
Base-Backbone interact. energy: -2.962
local terms energy: -334.249827
where:
bonds (distance) C4'-P energy: -64.888
bonds (distance) P-C4' energy: -72.176
flat angles C4'-P-C4' energy: -69.633
flat angles P-C4'-P energy: -43.432
tors. eta vs tors. theta energy: -84.122
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -919.422643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.422643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.314934 (E_RNA)
where:
Base-Base interactions energy: -610.250
where: short stacking energy: -250.324
Base-Backbone interact. energy: -1.023
local terms energy: -313.041621
where:
bonds (distance) C4'-P energy: -58.261
bonds (distance) P-C4' energy: -69.519
flat angles C4'-P-C4' energy: -73.691
flat angles P-C4'-P energy: -42.704
tors. eta vs tors. theta energy: -68.866
Dist. restrs. and SS energy: 4.892 (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: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -918.356296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.356296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.094262 (E_RNA)
where:
Base-Base interactions energy: -604.540
where: short stacking energy: -242.501
Base-Backbone interact. energy: -2.126
local terms energy: -315.428219
where:
bonds (distance) C4'-P energy: -56.734
bonds (distance) P-C4' energy: -58.741
flat angles C4'-P-C4' energy: -81.662
flat angles P-C4'-P energy: -41.355
tors. eta vs tors. theta energy: -76.936
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -805.160308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.160308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.657238 (E_RNA)
where:
Base-Base interactions energy: -515.168
where: short stacking energy: -209.935
Base-Backbone interact. energy: 4.882
local terms energy: -298.371646
where:
bonds (distance) C4'-P energy: -51.867
bonds (distance) P-C4' energy: -64.544
flat angles C4'-P-C4' energy: -86.060
flat angles P-C4'-P energy: -28.265
tors. eta vs tors. theta energy: -67.637
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: 9, replica: 8
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -782.612487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.612487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.713607 (E_RNA)
where:
Base-Base interactions energy: -483.582
where: short stacking energy: -213.692
Base-Backbone interact. energy: -0.263
local terms energy: -305.868978
where:
bonds (distance) C4'-P energy: -68.218
bonds (distance) P-C4' energy: -70.455
flat angles C4'-P-C4' energy: -64.897
flat angles P-C4'-P energy: -41.371
tors. eta vs tors. theta energy: -60.928
Dist. restrs. and SS energy: 7.101 (S_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: 91
Temperature: 1.350000
Total energy: -684.286076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.286076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.336866 (E_RNA)
where:
Base-Base interactions energy: -432.684
where: short stacking energy: -180.211
Base-Backbone interact. energy: 0.527
local terms energy: -264.179975
where:
bonds (distance) C4'-P energy: -56.411
bonds (distance) P-C4' energy: -61.070
flat angles C4'-P-C4' energy: -72.623
flat angles P-C4'-P energy: -35.601
tors. eta vs tors. theta energy: -38.474
Dist. restrs. and SS energy: 12.051 (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: 10
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1326.298736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.298736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.213201 (E_RNA)
where:
Base-Base interactions energy: -915.961
where: short stacking energy: -373.760
Base-Backbone interact. energy: 0.534
local terms energy: -414.785723
where:
bonds (distance) C4'-P energy: -78.122
bonds (distance) P-C4' energy: -66.096
flat angles C4'-P-C4' energy: -86.868
flat angles P-C4'-P energy: -60.780
tors. eta vs tors. theta energy: -122.920
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: 2, replica: 3
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1220.126780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.126780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.502633 (E_RNA)
where:
Base-Base interactions energy: -814.805
where: short stacking energy: -313.749
Base-Backbone interact. energy: 0.156
local terms energy: -410.853810
where:
bonds (distance) C4'-P energy: -73.529
bonds (distance) P-C4' energy: -84.973
flat angles C4'-P-C4' energy: -84.156
flat angles P-C4'-P energy: -58.285
tors. eta vs tors. theta energy: -109.911
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: 3, replica: 7
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1171.798727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.798727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.034019 (E_RNA)
where:
Base-Base interactions energy: -776.830
where: short stacking energy: -314.810
Base-Backbone interact. energy: -1.811
local terms energy: -397.392909
where:
bonds (distance) C4'-P energy: -64.293
bonds (distance) P-C4' energy: -80.732
flat angles C4'-P-C4' energy: -84.702
flat angles P-C4'-P energy: -53.767
tors. eta vs tors. theta energy: -113.900
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1159.651450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.651450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.045631 (E_RNA)
where:
Base-Base interactions energy: -778.574
where: short stacking energy: -307.899
Base-Backbone interact. energy: 0.857
local terms energy: -386.328021
where:
bonds (distance) C4'-P energy: -69.506
bonds (distance) P-C4' energy: -76.545
flat angles C4'-P-C4' energy: -88.371
flat angles P-C4'-P energy: -51.318
tors. eta vs tors. theta energy: -100.588
Dist. restrs. and SS energy: 4.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1048.916202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.916202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.946273 (E_RNA)
where:
Base-Base interactions energy: -693.597
where: short stacking energy: -291.273
Base-Backbone interact. energy: 0.924
local terms energy: -361.273129
where:
bonds (distance) C4'-P energy: -72.494
bonds (distance) P-C4' energy: -72.697
flat angles C4'-P-C4' energy: -76.180
flat angles P-C4'-P energy: -50.153
tors. eta vs tors. theta energy: -89.749
Dist. restrs. and SS energy: 5.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -913.723285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.723285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.196059 (E_RNA)
where:
Base-Base interactions energy: -589.860
where: short stacking energy: -210.951
Base-Backbone interact. energy: -2.332
local terms energy: -326.004344
where:
bonds (distance) C4'-P energy: -67.230
bonds (distance) P-C4' energy: -78.075
flat angles C4'-P-C4' energy: -75.505
flat angles P-C4'-P energy: -49.627
tors. eta vs tors. theta energy: -55.567
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -930.522369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.522369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.920109 (E_RNA)
where:
Base-Base interactions energy: -611.384
where: short stacking energy: -247.892
Base-Backbone interact. energy: -1.113
local terms energy: -324.423278
where:
bonds (distance) C4'-P energy: -66.355
bonds (distance) P-C4' energy: -55.037
flat angles C4'-P-C4' energy: -74.743
flat angles P-C4'-P energy: -53.357
tors. eta vs tors. theta energy: -74.931
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: 6
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -833.660276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.660276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.808898 (E_RNA)
where:
Base-Base interactions energy: -530.770
where: short stacking energy: -221.258
Base-Backbone interact. energy: -1.402
local terms energy: -306.636657
where:
bonds (distance) C4'-P energy: -60.727
bonds (distance) P-C4' energy: -74.187
flat angles C4'-P-C4' energy: -71.530
flat angles P-C4'-P energy: -37.471
tors. eta vs tors. theta energy: -62.723
Dist. restrs. and SS energy: 5.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -782.312637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.312637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.839133 (E_RNA)
where:
Base-Base interactions energy: -483.857
where: short stacking energy: -210.912
Base-Backbone interact. energy: -1.087
local terms energy: -302.895792
where:
bonds (distance) C4'-P energy: -67.095
bonds (distance) P-C4' energy: -63.210
flat angles C4'-P-C4' energy: -62.804
flat angles P-C4'-P energy: -43.143
tors. eta vs tors. theta energy: -66.643
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -738.638253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.638253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.349461 (E_RNA)
where:
Base-Base interactions energy: -453.062
where: short stacking energy: -187.935
Base-Backbone interact. energy: -0.940
local terms energy: -300.347635
where:
bonds (distance) C4'-P energy: -62.638
bonds (distance) P-C4' energy: -70.084
flat angles C4'-P-C4' energy: -65.964
flat angles P-C4'-P energy: -49.754
tors. eta vs tors. theta energy: -51.908
Dist. restrs. and SS energy: 15.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1313.938507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.938507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.792003 (E_RNA)
where:
Base-Base interactions energy: -903.419
where: short stacking energy: -357.436
Base-Backbone interact. energy: -1.385
local terms energy: -412.988640
where:
bonds (distance) C4'-P energy: -75.092
bonds (distance) P-C4' energy: -72.391
flat angles C4'-P-C4' energy: -82.717
flat angles P-C4'-P energy: -62.240
tors. eta vs tors. theta energy: -120.548
Dist. restrs. and SS energy: 3.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1211.670247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.670247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.879883 (E_RNA)
where:
Base-Base interactions energy: -799.543
where: short stacking energy: -301.849
Base-Backbone interact. energy: -1.848
local terms energy: -413.488545
where:
bonds (distance) C4'-P energy: -79.076
bonds (distance) P-C4' energy: -86.163
flat angles C4'-P-C4' energy: -89.041
flat angles P-C4'-P energy: -53.518
tors. eta vs tors. theta energy: -105.690
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: 3, replica: 7
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1157.453974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.453974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.165813 (E_RNA)
where:
Base-Base interactions energy: -775.075
where: short stacking energy: -318.559
Base-Backbone interact. energy: 0.410
local terms energy: -387.500882
where:
bonds (distance) C4'-P energy: -77.610
bonds (distance) P-C4' energy: -75.470
flat angles C4'-P-C4' energy: -74.766
flat angles P-C4'-P energy: -59.021
tors. eta vs tors. theta energy: -100.635
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: 4, replica: 4
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1130.202696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.202696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.290642 (E_RNA)
where:
Base-Base interactions energy: -782.832
where: short stacking energy: -298.795
Base-Backbone interact. energy: -2.757
local terms energy: -347.701655
where:
bonds (distance) C4'-P energy: -67.079
bonds (distance) P-C4' energy: -75.432
flat angles C4'-P-C4' energy: -66.037
flat angles P-C4'-P energy: -51.108
tors. eta vs tors. theta energy: -88.047
Dist. restrs. and SS energy: 3.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1046.051544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.051544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.727541 (E_RNA)
where:
Base-Base interactions energy: -687.088
where: short stacking energy: -257.884
Base-Backbone interact. energy: -1.060
local terms energy: -362.578936
where:
bonds (distance) C4'-P energy: -75.137
bonds (distance) P-C4' energy: -81.464
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -53.205
tors. eta vs tors. theta energy: -86.694
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: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -927.365721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.695506 (E_RNA)
where:
Base-Base interactions energy: -599.623
where: short stacking energy: -264.256
Base-Backbone interact. energy: -0.868
local terms energy: -332.204664
where:
bonds (distance) C4'-P energy: -56.572
bonds (distance) P-C4' energy: -76.186
flat angles C4'-P-C4' energy: -75.013
flat angles P-C4'-P energy: -48.339
tors. eta vs tors. theta energy: -76.094
Dist. restrs. and SS energy: 5.330 (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: 9
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -880.906167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.906167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.558724 (E_RNA)
where:
Base-Base interactions energy: -552.748
where: short stacking energy: -224.064
Base-Backbone interact. energy: 0.084
local terms energy: -333.895140
where:
bonds (distance) C4'-P energy: -74.386
bonds (distance) P-C4' energy: -70.374
flat angles C4'-P-C4' energy: -73.399
flat angles P-C4'-P energy: -47.590
tors. eta vs tors. theta energy: -68.147
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -824.959093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.959093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.239810 (E_RNA)
where:
Base-Base interactions energy: -526.790
where: short stacking energy: -207.459
Base-Backbone interact. energy: -1.841
local terms energy: -301.608922
where:
bonds (distance) C4'-P energy: -56.807
bonds (distance) P-C4' energy: -68.984
flat angles C4'-P-C4' energy: -59.533
flat angles P-C4'-P energy: -56.526
tors. eta vs tors. theta energy: -59.758
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -787.843207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.843207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.614743 (E_RNA)
where:
Base-Base interactions energy: -500.159
where: short stacking energy: -211.840
Base-Backbone interact. energy: 1.295
local terms energy: -294.750524
where:
bonds (distance) C4'-P energy: -55.953
bonds (distance) P-C4' energy: -76.291
flat angles C4'-P-C4' energy: -72.481
flat angles P-C4'-P energy: -39.919
tors. eta vs tors. theta energy: -50.105
Dist. restrs. and SS energy: 5.772 (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: 1
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -723.790019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.790019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.060490 (E_RNA)
where:
Base-Base interactions energy: -447.335
where: short stacking energy: -177.879
Base-Backbone interact. energy: 0.643
local terms energy: -285.368776
where:
bonds (distance) C4'-P energy: -63.763
bonds (distance) P-C4' energy: -65.492
flat angles C4'-P-C4' energy: -68.097
flat angles P-C4'-P energy: -48.805
tors. eta vs tors. theta energy: -39.213
Dist. restrs. and SS energy: 8.270 (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: 10
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1315.601478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.601478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.870815 (E_RNA)
where:
Base-Base interactions energy: -888.627
where: short stacking energy: -371.921
Base-Backbone interact. energy: -1.368
local terms energy: -429.875390
where:
bonds (distance) C4'-P energy: -73.601
bonds (distance) P-C4' energy: -74.258
flat angles C4'-P-C4' energy: -89.172
flat angles P-C4'-P energy: -66.442
tors. eta vs tors. theta energy: -126.402
Dist. restrs. and SS energy: 4.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1206.998834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.998834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.966921 (E_RNA)
where:
Base-Base interactions energy: -825.466
where: short stacking energy: -328.492
Base-Backbone interact. energy: -0.635
local terms energy: -384.865281
where:
bonds (distance) C4'-P energy: -69.920
bonds (distance) P-C4' energy: -82.002
flat angles C4'-P-C4' energy: -80.783
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -109.480
Dist. restrs. and SS energy: 3.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1146.627639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.627639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.040551 (E_RNA)
where:
Base-Base interactions energy: -780.742
where: short stacking energy: -307.960
Base-Backbone interact. energy: -0.719
local terms energy: -369.579359
where:
bonds (distance) C4'-P energy: -75.395
bonds (distance) P-C4' energy: -70.909
flat angles C4'-P-C4' energy: -73.757
flat angles P-C4'-P energy: -54.986
tors. eta vs tors. theta energy: -94.532
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1136.786966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.786966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.687724 (E_RNA)
where:
Base-Base interactions energy: -782.705
where: short stacking energy: -308.610
Base-Backbone interact. energy: 0.394
local terms energy: -358.376763
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -65.716
flat angles C4'-P-C4' energy: -83.335
flat angles P-C4'-P energy: -52.301
tors. eta vs tors. theta energy: -102.794
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: 5, replica: 5
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1023.602559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.602559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.903024 (E_RNA)
where:
Base-Base interactions energy: -684.703
where: short stacking energy: -262.537
Base-Backbone interact. energy: 3.207
local terms energy: -345.407404
where:
bonds (distance) C4'-P energy: -73.997
bonds (distance) P-C4' energy: -62.948
flat angles C4'-P-C4' energy: -77.039
flat angles P-C4'-P energy: -51.562
tors. eta vs tors. theta energy: -79.862
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: 6, replica: 2
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -952.879808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.879808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.668762 (E_RNA)
where:
Base-Base interactions energy: -607.766
where: short stacking energy: -254.062
Base-Backbone interact. energy: 0.123
local terms energy: -350.025480
where:
bonds (distance) C4'-P energy: -75.186
bonds (distance) P-C4' energy: -69.255
flat angles C4'-P-C4' energy: -74.712
flat angles P-C4'-P energy: -52.900
tors. eta vs tors. theta energy: -77.972
Dist. restrs. and SS energy: 4.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -875.908856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.908856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.980106 (E_RNA)
where:
Base-Base interactions energy: -554.912
where: short stacking energy: -220.723
Base-Backbone interact. energy: -1.077
local terms energy: -323.990647
where:
bonds (distance) C4'-P energy: -70.337
bonds (distance) P-C4' energy: -62.664
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -52.209
tors. eta vs tors. theta energy: -63.088
Dist. restrs. and SS energy: 4.071 (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: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -808.540726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.540726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.280786 (E_RNA)
where:
Base-Base interactions energy: -496.654
where: short stacking energy: -207.992
Base-Backbone interact. energy: -1.020
local terms energy: -320.606242
where:
bonds (distance) C4'-P energy: -70.295
bonds (distance) P-C4' energy: -71.037
flat angles C4'-P-C4' energy: -78.565
flat angles P-C4'-P energy: -39.812
tors. eta vs tors. theta energy: -60.897
Dist. restrs. and SS energy: 9.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -758.371575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.371575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.935902 (E_RNA)
where:
Base-Base interactions energy: -488.849
where: short stacking energy: -191.117
Base-Backbone interact. energy: -1.969
local terms energy: -269.118318
where:
bonds (distance) C4'-P energy: -58.308
bonds (distance) P-C4' energy: -48.292
flat angles C4'-P-C4' energy: -69.598
flat angles P-C4'-P energy: -43.685
tors. eta vs tors. theta energy: -49.236
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -757.893092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.893092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.329562 (E_RNA)
where:
Base-Base interactions energy: -458.088
where: short stacking energy: -200.262
Base-Backbone interact. energy: 2.199
local terms energy: -308.440492
where:
bonds (distance) C4'-P energy: -71.315
bonds (distance) P-C4' energy: -74.363
flat angles C4'-P-C4' energy: -67.772
flat angles P-C4'-P energy: -38.602
tors. eta vs tors. theta energy: -56.387
Dist. restrs. and SS energy: 6.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1318.319327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.319327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.611257 (E_RNA)
where:
Base-Base interactions energy: -866.211
where: short stacking energy: -354.198
Base-Backbone interact. energy: -3.732
local terms energy: -451.668058
where:
bonds (distance) C4'-P energy: -88.646
bonds (distance) P-C4' energy: -82.449
flat angles C4'-P-C4' energy: -92.608
flat angles P-C4'-P energy: -63.580
tors. eta vs tors. theta energy: -124.385
Dist. restrs. and SS energy: 3.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1211.065042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.065042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.815434 (E_RNA)
where:
Base-Base interactions energy: -819.399
where: short stacking energy: -312.837
Base-Backbone interact. energy: -1.598
local terms energy: -394.818202
where:
bonds (distance) C4'-P energy: -77.017
bonds (distance) P-C4' energy: -83.960
flat angles C4'-P-C4' energy: -82.571
flat angles P-C4'-P energy: -53.781
tors. eta vs tors. theta energy: -97.489
Dist. restrs. and SS energy: 4.750 (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: 7
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1136.998792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.998792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.715792 (E_RNA)
where:
Base-Base interactions energy: -779.355
where: short stacking energy: -305.768
Base-Backbone interact. energy: -0.916
local terms energy: -360.444825
where:
bonds (distance) C4'-P energy: -71.943
bonds (distance) P-C4' energy: -71.037
flat angles C4'-P-C4' energy: -76.303
flat angles P-C4'-P energy: -51.693
tors. eta vs tors. theta energy: -89.470
Dist. restrs. and SS energy: 3.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1163.415846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.415846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.462282 (E_RNA)
where:
Base-Base interactions energy: -797.852
where: short stacking energy: -316.968
Base-Backbone interact. energy: 2.640
local terms energy: -372.251143
where:
bonds (distance) C4'-P energy: -74.178
bonds (distance) P-C4' energy: -68.966
flat angles C4'-P-C4' energy: -85.045
flat angles P-C4'-P energy: -42.647
tors. eta vs tors. theta energy: -101.415
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: 5, replica: 5
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1014.674059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.674059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.626192 (E_RNA)
where:
Base-Base interactions energy: -686.150
where: short stacking energy: -263.123
Base-Backbone interact. energy: 0.932
local terms energy: -333.408897
where:
bonds (distance) C4'-P energy: -59.586
bonds (distance) P-C4' energy: -69.335
flat angles C4'-P-C4' energy: -68.885
flat angles P-C4'-P energy: -54.920
tors. eta vs tors. theta energy: -80.683
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: 2
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -938.325741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.325741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.632131 (E_RNA)
where:
Base-Base interactions energy: -611.540
where: short stacking energy: -240.122
Base-Backbone interact. energy: 0.112
local terms energy: -331.204349
where:
bonds (distance) C4'-P energy: -70.018
bonds (distance) P-C4' energy: -72.978
flat angles C4'-P-C4' energy: -59.015
flat angles P-C4'-P energy: -51.822
tors. eta vs tors. theta energy: -77.371
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: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -865.675683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.675683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.885588 (E_RNA)
where:
Base-Base interactions energy: -564.018
where: short stacking energy: -272.520
Base-Backbone interact. energy: 0.695
local terms energy: -311.562694
where:
bonds (distance) C4'-P energy: -65.125
bonds (distance) P-C4' energy: -64.777
flat angles C4'-P-C4' energy: -62.773
flat angles P-C4'-P energy: -38.362
tors. eta vs tors. theta energy: -80.525
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: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -800.208852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.208852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.408076 (E_RNA)
where:
Base-Base interactions energy: -514.595
where: short stacking energy: -208.031
Base-Backbone interact. energy: 2.759
local terms energy: -292.572107
where:
bonds (distance) C4'-P energy: -48.349
bonds (distance) P-C4' energy: -73.732
flat angles C4'-P-C4' energy: -56.014
flat angles P-C4'-P energy: -50.657
tors. eta vs tors. theta energy: -63.820
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -769.968974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.968974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.804703 (E_RNA)
where:
Base-Base interactions energy: -504.307
where: short stacking energy: -195.900
Base-Backbone interact. energy: -1.255
local terms energy: -268.243117
where:
bonds (distance) C4'-P energy: -67.054
bonds (distance) P-C4' energy: -66.923
flat angles C4'-P-C4' energy: -60.723
flat angles P-C4'-P energy: -33.767
tors. eta vs tors. theta energy: -39.776
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -730.099999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.099999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.595522 (E_RNA)
where:
Base-Base interactions energy: -467.989
where: short stacking energy: -198.475
Base-Backbone interact. energy: 0.987
local terms energy: -269.593206
where:
bonds (distance) C4'-P energy: -66.222
bonds (distance) P-C4' energy: -46.098
flat angles C4'-P-C4' energy: -71.057
flat angles P-C4'-P energy: -44.059
tors. eta vs tors. theta energy: -42.157
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1286.326270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.326270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.961645 (E_RNA)
where:
Base-Base interactions energy: -867.163
where: short stacking energy: -360.314
Base-Backbone interact. energy: -0.554
local terms energy: -422.245297
where:
bonds (distance) C4'-P energy: -67.522
bonds (distance) P-C4' energy: -75.519
flat angles C4'-P-C4' energy: -92.457
flat angles P-C4'-P energy: -67.719
tors. eta vs tors. theta energy: -119.029
Dist. restrs. and SS energy: 3.635 (S_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: 96
Temperature: 0.950000
Total energy: -1245.348491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.348491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.820057 (E_RNA)
where:
Base-Base interactions energy: -819.360
where: short stacking energy: -327.845
Base-Backbone interact. energy: -1.562
local terms energy: -428.897940
where:
bonds (distance) C4'-P energy: -82.474
bonds (distance) P-C4' energy: -81.451
flat angles C4'-P-C4' energy: -95.132
flat angles P-C4'-P energy: -57.688
tors. eta vs tors. theta energy: -112.154
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1190.452990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.452990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.461460 (E_RNA)
where:
Base-Base interactions energy: -796.376
where: short stacking energy: -319.907
Base-Backbone interact. energy: -0.039
local terms energy: -399.046926
where:
bonds (distance) C4'-P energy: -69.746
bonds (distance) P-C4' energy: -81.318
flat angles C4'-P-C4' energy: -77.258
flat angles P-C4'-P energy: -58.481
tors. eta vs tors. theta energy: -112.244
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: 4, replica: 7
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1099.281910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.281910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.244376 (E_RNA)
where:
Base-Base interactions energy: -723.226
where: short stacking energy: -295.407
Base-Backbone interact. energy: -1.457
local terms energy: -378.561626
where:
bonds (distance) C4'-P energy: -63.003
bonds (distance) P-C4' energy: -79.848
flat angles C4'-P-C4' energy: -82.911
flat angles P-C4'-P energy: -60.135
tors. eta vs tors. theta energy: -92.664
Dist. restrs. and SS energy: 3.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -982.867969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.867969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.565997 (E_RNA)
where:
Base-Base interactions energy: -658.468
where: short stacking energy: -266.977
Base-Backbone interact. energy: -1.918
local terms energy: -328.179367
where:
bonds (distance) C4'-P energy: -58.704
bonds (distance) P-C4' energy: -60.532
flat angles C4'-P-C4' energy: -80.709
flat angles P-C4'-P energy: -51.629
tors. eta vs tors. theta energy: -76.605
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1008.407545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.407545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.014000 (E_RNA)
where:
Base-Base interactions energy: -660.182
where: short stacking energy: -259.689
Base-Backbone interact. energy: 1.357
local terms energy: -357.188499
where:
bonds (distance) C4'-P energy: -80.898
bonds (distance) P-C4' energy: -78.934
flat angles C4'-P-C4' energy: -71.462
flat angles P-C4'-P energy: -45.894
tors. eta vs tors. theta energy: -80.001
Dist. restrs. and SS energy: 7.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -875.410667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.410667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.337984 (E_RNA)
where:
Base-Base interactions energy: -566.623
where: short stacking energy: -211.517
Base-Backbone interact. energy: -1.700
local terms energy: -311.015512
where:
bonds (distance) C4'-P energy: -58.204
bonds (distance) P-C4' energy: -69.742
flat angles C4'-P-C4' energy: -62.016
flat angles P-C4'-P energy: -52.373
tors. eta vs tors. theta energy: -68.681
Dist. restrs. and SS energy: 3.927 (S_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: 96
Temperature: 1.250000
Total energy: -814.084495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.084495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.044649 (E_RNA)
where:
Base-Base interactions energy: -512.415
where: short stacking energy: -225.188
Base-Backbone interact. energy: -1.999
local terms energy: -304.630214
where:
bonds (distance) C4'-P energy: -69.708
bonds (distance) P-C4' energy: -60.381
flat angles C4'-P-C4' energy: -80.414
flat angles P-C4'-P energy: -40.485
tors. eta vs tors. theta energy: -53.642
Dist. restrs. and SS energy: 4.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -754.487851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.487851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.573222 (E_RNA)
where:
Base-Base interactions energy: -472.435
where: short stacking energy: -176.519
Base-Backbone interact. energy: 0.981
local terms energy: -286.119235
where:
bonds (distance) C4'-P energy: -74.148
bonds (distance) P-C4' energy: -61.395
flat angles C4'-P-C4' energy: -55.593
flat angles P-C4'-P energy: -38.025
tors. eta vs tors. theta energy: -56.958
Dist. restrs. and SS energy: 3.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -668.135041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.135041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.634336 (E_RNA)
where:
Base-Base interactions energy: -418.648
where: short stacking energy: -148.827
Base-Backbone interact. energy: -1.513
local terms energy: -256.473575
where:
bonds (distance) C4'-P energy: -52.517
bonds (distance) P-C4' energy: -70.207
flat angles C4'-P-C4' energy: -66.707
flat angles P-C4'-P energy: -33.566
tors. eta vs tors. theta energy: -33.477
Dist. restrs. and SS energy: 8.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1300.863292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.863292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.299506 (E_RNA)
where:
Base-Base interactions energy: -879.493
where: short stacking energy: -364.886
Base-Backbone interact. energy: -2.719
local terms energy: -422.088017
where:
bonds (distance) C4'-P energy: -73.792
bonds (distance) P-C4' energy: -83.592
flat angles C4'-P-C4' energy: -82.570
flat angles P-C4'-P energy: -54.717
tors. eta vs tors. theta energy: -127.417
Dist. restrs. and SS energy: 3.436 (S_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: 97
Temperature: 0.950000
Total energy: -1234.794593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.794593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.574568 (E_RNA)
where:
Base-Base interactions energy: -843.236
where: short stacking energy: -323.257
Base-Backbone interact. energy: -1.227
local terms energy: -395.111787
where:
bonds (distance) C4'-P energy: -64.182
bonds (distance) P-C4' energy: -88.702
flat angles C4'-P-C4' energy: -69.907
flat angles P-C4'-P energy: -62.713
tors. eta vs tors. theta energy: -109.608
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1211.296517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.296517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.489266 (E_RNA)
where:
Base-Base interactions energy: -813.080
where: short stacking energy: -325.228
Base-Backbone interact. energy: -1.703
local terms energy: -400.706887
where:
bonds (distance) C4'-P energy: -68.589
bonds (distance) P-C4' energy: -76.879
flat angles C4'-P-C4' energy: -83.890
flat angles P-C4'-P energy: -62.116
tors. eta vs tors. theta energy: -109.233
Dist. restrs. and SS energy: 4.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1139.285449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.285449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.776943 (E_RNA)
where:
Base-Base interactions energy: -761.223
where: short stacking energy: -295.024
Base-Backbone interact. energy: -1.478
local terms energy: -382.076686
where:
bonds (distance) C4'-P energy: -74.355
bonds (distance) P-C4' energy: -80.181
flat angles C4'-P-C4' energy: -77.242
flat angles P-C4'-P energy: -55.549
tors. eta vs tors. theta energy: -94.750
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -998.060679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.060679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.197136 (E_RNA)
where:
Base-Base interactions energy: -659.028
where: short stacking energy: -272.565
Base-Backbone interact. energy: -0.651
local terms energy: -342.517953
where:
bonds (distance) C4'-P energy: -59.702
bonds (distance) P-C4' energy: -74.115
flat angles C4'-P-C4' energy: -70.181
flat angles P-C4'-P energy: -51.671
tors. eta vs tors. theta energy: -86.849
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: 6, replica: 5
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1025.362611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.362611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.630439 (E_RNA)
where:
Base-Base interactions energy: -689.330
where: short stacking energy: -274.407
Base-Backbone interact. energy: -0.979
local terms energy: -340.321844
where:
bonds (distance) C4'-P energy: -74.358
bonds (distance) P-C4' energy: -57.246
flat angles C4'-P-C4' energy: -77.958
flat angles P-C4'-P energy: -44.890
tors. eta vs tors. theta energy: -85.870
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -842.383553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.383553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.894733 (E_RNA)
where:
Base-Base interactions energy: -535.734
where: short stacking energy: -224.547
Base-Backbone interact. energy: -0.421
local terms energy: -309.739988
where:
bonds (distance) C4'-P energy: -64.848
bonds (distance) P-C4' energy: -69.354
flat angles C4'-P-C4' energy: -65.310
flat angles P-C4'-P energy: -42.248
tors. eta vs tors. theta energy: -67.980
Dist. restrs. and SS energy: 3.511 (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: 9
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -822.587023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.587023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.100283 (E_RNA)
where:
Base-Base interactions energy: -534.354
where: short stacking energy: -214.571
Base-Backbone interact. energy: -0.777
local terms energy: -292.968974
where:
bonds (distance) C4'-P energy: -50.507
bonds (distance) P-C4' energy: -73.827
flat angles C4'-P-C4' energy: -64.897
flat angles P-C4'-P energy: -44.872
tors. eta vs tors. theta energy: -58.866
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: 9, replica: 1
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -753.201370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.201370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.857512 (E_RNA)
where:
Base-Base interactions energy: -469.794
where: short stacking energy: -192.733
Base-Backbone interact. energy: 2.452
local terms energy: -290.515660
where:
bonds (distance) C4'-P energy: -72.288
bonds (distance) P-C4' energy: -71.736
flat angles C4'-P-C4' energy: -64.874
flat angles P-C4'-P energy: -29.827
tors. eta vs tors. theta energy: -51.791
Dist. restrs. and SS energy: 4.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -695.658318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.658318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.958608 (E_RNA)
where:
Base-Base interactions energy: -425.749
where: short stacking energy: -181.367
Base-Backbone interact. energy: -0.309
local terms energy: -282.900282
where:
bonds (distance) C4'-P energy: -64.405
bonds (distance) P-C4' energy: -76.406
flat angles C4'-P-C4' energy: -47.188
flat angles P-C4'-P energy: -49.996
tors. eta vs tors. theta energy: -44.905
Dist. restrs. and SS energy: 13.300 (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: 4
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1276.977619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.977619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.791507 (E_RNA)
where:
Base-Base interactions energy: -855.988
where: short stacking energy: -338.858
Base-Backbone interact. energy: 0.122
local terms energy: -425.925524
where:
bonds (distance) C4'-P energy: -83.402
bonds (distance) P-C4' energy: -86.846
flat angles C4'-P-C4' energy: -85.098
flat angles P-C4'-P energy: -60.644
tors. eta vs tors. theta energy: -109.936
Dist. restrs. and SS energy: 4.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1262.926646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.926646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.021102 (E_RNA)
where:
Base-Base interactions energy: -855.188
where: short stacking energy: -342.681
Base-Backbone interact. energy: -1.460
local terms energy: -410.373825
where:
bonds (distance) C4'-P energy: -86.073
bonds (distance) P-C4' energy: -73.429
flat angles C4'-P-C4' energy: -85.556
flat angles P-C4'-P energy: -53.532
tors. eta vs tors. theta energy: -111.783
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1214.998611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.998611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.631461 (E_RNA)
where:
Base-Base interactions energy: -827.162
where: short stacking energy: -311.640
Base-Backbone interact. energy: -2.042
local terms energy: -389.427010
where:
bonds (distance) C4'-P energy: -61.533
bonds (distance) P-C4' energy: -73.239
flat angles C4'-P-C4' energy: -95.697
flat angles P-C4'-P energy: -56.110
tors. eta vs tors. theta energy: -102.848
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1171.311008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.311008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.186082 (E_RNA)
where:
Base-Base interactions energy: -775.871
where: short stacking energy: -314.532
Base-Backbone interact. energy: -0.630
local terms energy: -397.685243
where:
bonds (distance) C4'-P energy: -73.531
bonds (distance) P-C4' energy: -75.918
flat angles C4'-P-C4' energy: -83.505
flat angles P-C4'-P energy: -60.945
tors. eta vs tors. theta energy: -103.785
Dist. restrs. and SS energy: 2.875 (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: 2
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1060.546977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.546977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.187299 (E_RNA)
where:
Base-Base interactions energy: -705.738
where: short stacking energy: -281.219
Base-Backbone interact. energy: 1.222
local terms energy: -360.672036
where:
bonds (distance) C4'-P energy: -68.376
bonds (distance) P-C4' energy: -75.590
flat angles C4'-P-C4' energy: -77.790
flat angles P-C4'-P energy: -44.557
tors. eta vs tors. theta energy: -94.359
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1011.938562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.938562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.637738 (E_RNA)
where:
Base-Base interactions energy: -678.107
where: short stacking energy: -282.636
Base-Backbone interact. energy: 1.787
local terms energy: -339.317985
where:
bonds (distance) C4'-P energy: -67.198
bonds (distance) P-C4' energy: -70.528
flat angles C4'-P-C4' energy: -81.120
flat angles P-C4'-P energy: -38.526
tors. eta vs tors. theta energy: -81.947
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: 7, replica: 6
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -857.852797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.852797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.418796 (E_RNA)
where:
Base-Base interactions energy: -533.186
where: short stacking energy: -213.205
Base-Backbone interact. energy: 1.727
local terms energy: -331.960154
where:
bonds (distance) C4'-P energy: -69.848
bonds (distance) P-C4' energy: -75.813
flat angles C4'-P-C4' energy: -66.681
flat angles P-C4'-P energy: -57.383
tors. eta vs tors. theta energy: -62.235
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: 8, replica: 9
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -794.629034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.629034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.795908 (E_RNA)
where:
Base-Base interactions energy: -493.981
where: short stacking energy: -189.859
Base-Backbone interact. energy: 1.621
local terms energy: -309.435235
where:
bonds (distance) C4'-P energy: -63.729
bonds (distance) P-C4' energy: -77.236
flat angles C4'-P-C4' energy: -58.366
flat angles P-C4'-P energy: -49.150
tors. eta vs tors. theta energy: -60.954
Dist. restrs. and SS energy: 7.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -748.449507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.449507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.407265 (E_RNA)
where:
Base-Base interactions energy: -481.600
where: short stacking energy: -199.841
Base-Backbone interact. energy: 0.944
local terms energy: -271.751758
where:
bonds (distance) C4'-P energy: -59.520
bonds (distance) P-C4' energy: -69.789
flat angles C4'-P-C4' energy: -54.313
flat angles P-C4'-P energy: -36.272
tors. eta vs tors. theta energy: -51.858
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -659.368139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.368139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.197575 (E_RNA)
where:
Base-Base interactions energy: -393.993
where: short stacking energy: -153.293
Base-Backbone interact. energy: 2.432
local terms energy: -283.636493
where:
bonds (distance) C4'-P energy: -57.794
bonds (distance) P-C4' energy: -78.306
flat angles C4'-P-C4' energy: -61.456
flat angles P-C4'-P energy: -49.652
tors. eta vs tors. theta energy: -36.428
Dist. restrs. and SS energy: 15.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1251.102431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.102431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.151000 (E_RNA)
where:
Base-Base interactions energy: -867.973
where: short stacking energy: -340.201
Base-Backbone interact. energy: 4.754
local terms energy: -391.931851
where:
bonds (distance) C4'-P energy: -68.357
bonds (distance) P-C4' energy: -75.438
flat angles C4'-P-C4' energy: -83.452
flat angles P-C4'-P energy: -57.719
tors. eta vs tors. theta energy: -106.965
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1215.420232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.420232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.591456 (E_RNA)
where:
Base-Base interactions energy: -812.466
where: short stacking energy: -321.347
Base-Backbone interact. energy: -0.047
local terms energy: -407.077590
where:
bonds (distance) C4'-P energy: -65.803
bonds (distance) P-C4' energy: -80.981
flat angles C4'-P-C4' energy: -86.861
flat angles P-C4'-P energy: -61.066
tors. eta vs tors. theta energy: -112.366
Dist. restrs. and SS energy: 4.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1210.499601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.499601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.891486 (E_RNA)
where:
Base-Base interactions energy: -807.409
where: short stacking energy: -316.599
Base-Backbone interact. energy: -1.727
local terms energy: -405.756197
where:
bonds (distance) C4'-P energy: -69.793
bonds (distance) P-C4' energy: -82.026
flat angles C4'-P-C4' energy: -87.170
flat angles P-C4'-P energy: -59.128
tors. eta vs tors. theta energy: -107.639
Dist. restrs. and SS energy: 4.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1165.223269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.223269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.233832 (E_RNA)
where:
Base-Base interactions energy: -777.621
where: short stacking energy: -308.753
Base-Backbone interact. energy: -0.630
local terms energy: -389.983178
where:
bonds (distance) C4'-P energy: -68.819
bonds (distance) P-C4' energy: -73.778
flat angles C4'-P-C4' energy: -83.051
flat angles P-C4'-P energy: -59.485
tors. eta vs tors. theta energy: -104.850
Dist. restrs. and SS energy: 3.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1035.354147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.354147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.157136 (E_RNA)
where:
Base-Base interactions energy: -678.663
where: short stacking energy: -276.524
Base-Backbone interact. energy: -1.866
local terms energy: -360.628643
where:
bonds (distance) C4'-P energy: -63.541
bonds (distance) P-C4' energy: -76.015
flat angles C4'-P-C4' energy: -89.164
flat angles P-C4'-P energy: -49.370
tors. eta vs tors. theta energy: -82.538
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: 6, replica: 6
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -901.243162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.243162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.807414 (E_RNA)
where:
Base-Base interactions energy: -567.542
where: short stacking energy: -245.159
Base-Backbone interact. energy: 0.195
local terms energy: -340.460606
where:
bonds (distance) C4'-P energy: -73.061
bonds (distance) P-C4' energy: -74.223
flat angles C4'-P-C4' energy: -75.892
flat angles P-C4'-P energy: -39.411
tors. eta vs tors. theta energy: -77.874
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: 7, replica: 5
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -952.675625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.675625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.337468 (E_RNA)
where:
Base-Base interactions energy: -629.695
where: short stacking energy: -263.463
Base-Backbone interact. energy: 0.405
local terms energy: -327.047401
where:
bonds (distance) C4'-P energy: -58.398
bonds (distance) P-C4' energy: -69.375
flat angles C4'-P-C4' energy: -78.256
flat angles P-C4'-P energy: -41.839
tors. eta vs tors. theta energy: -79.179
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -831.825979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.825979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.400431 (E_RNA)
where:
Base-Base interactions energy: -514.008
where: short stacking energy: -217.156
Base-Backbone interact. energy: -1.242
local terms energy: -323.149552
where:
bonds (distance) C4'-P energy: -68.512
bonds (distance) P-C4' energy: -76.317
flat angles C4'-P-C4' energy: -72.077
flat angles P-C4'-P energy: -52.602
tors. eta vs tors. theta energy: -53.642
Dist. restrs. and SS energy: 6.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -749.300509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.300509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.822903 (E_RNA)
where:
Base-Base interactions energy: -488.978
where: short stacking energy: -199.810
Base-Backbone interact. energy: 0.757
local terms energy: -261.602368
where:
bonds (distance) C4'-P energy: -48.653
bonds (distance) P-C4' energy: -53.972
flat angles C4'-P-C4' energy: -71.731
flat angles P-C4'-P energy: -39.735
tors. eta vs tors. theta energy: -47.512
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -708.357048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.357048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.308937 (E_RNA)
where:
Base-Base interactions energy: -441.929
where: short stacking energy: -193.338
Base-Backbone interact. energy: -1.142
local terms energy: -271.238389
where:
bonds (distance) C4'-P energy: -64.936
bonds (distance) P-C4' energy: -62.323
flat angles C4'-P-C4' energy: -57.195
flat angles P-C4'-P energy: -30.587
tors. eta vs tors. theta energy: -56.198
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: 4
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1267.373152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.373152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.181788 (E_RNA)
where:
Base-Base interactions energy: -868.726
where: short stacking energy: -338.132
Base-Backbone interact. energy: -0.917
local terms energy: -401.538543
where:
bonds (distance) C4'-P energy: -78.511
bonds (distance) P-C4' energy: -80.690
flat angles C4'-P-C4' energy: -72.659
flat angles P-C4'-P energy: -58.857
tors. eta vs tors. theta energy: -110.822
Dist. restrs. and SS energy: 3.809 (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: 10
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1229.068997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.068997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.279169 (E_RNA)
where:
Base-Base interactions energy: -830.558
where: short stacking energy: -334.930
Base-Backbone interact. energy: 0.037
local terms energy: -402.758350
where:
bonds (distance) C4'-P energy: -74.630
bonds (distance) P-C4' energy: -79.803
flat angles C4'-P-C4' energy: -86.622
flat angles P-C4'-P energy: -51.289
tors. eta vs tors. theta energy: -110.415
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1222.907986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.907986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.010463 (E_RNA)
where:
Base-Base interactions energy: -833.690
where: short stacking energy: -317.579
Base-Backbone interact. energy: -3.910
local terms energy: -390.411362
where:
bonds (distance) C4'-P energy: -78.850
bonds (distance) P-C4' energy: -76.155
flat angles C4'-P-C4' energy: -79.664
flat angles P-C4'-P energy: -42.458
tors. eta vs tors. theta energy: -113.284
Dist. restrs. and SS energy: 5.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1155.103880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.103880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.220324 (E_RNA)
where:
Base-Base interactions energy: -768.254
where: short stacking energy: -308.601
Base-Backbone interact. energy: -1.239
local terms energy: -390.727533
where:
bonds (distance) C4'-P energy: -72.910
bonds (distance) P-C4' energy: -72.440
flat angles C4'-P-C4' energy: -83.782
flat angles P-C4'-P energy: -51.197
tors. eta vs tors. theta energy: -110.399
Dist. restrs. and SS energy: 5.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -987.282216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.282216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.432185 (E_RNA)
where:
Base-Base interactions energy: -650.815
where: short stacking energy: -282.152
Base-Backbone interact. energy: 0.036
local terms energy: -340.652962
where:
bonds (distance) C4'-P energy: -71.588
bonds (distance) P-C4' energy: -68.546
flat angles C4'-P-C4' energy: -64.863
flat angles P-C4'-P energy: -45.137
tors. eta vs tors. theta energy: -90.519
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -908.564657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.564657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.303598 (E_RNA)
where:
Base-Base interactions energy: -552.300
where: short stacking energy: -235.441
Base-Backbone interact. energy: 3.388
local terms energy: -365.390949
where:
bonds (distance) C4'-P energy: -72.886
bonds (distance) P-C4' energy: -71.697
flat angles C4'-P-C4' energy: -82.421
flat angles P-C4'-P energy: -53.248
tors. eta vs tors. theta energy: -85.139
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: 7, replica: 5
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -921.384819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.384819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.587746 (E_RNA)
where:
Base-Base interactions energy: -605.211
where: short stacking energy: -221.795
Base-Backbone interact. energy: 0.478
local terms energy: -320.854142
where:
bonds (distance) C4'-P energy: -69.932
bonds (distance) P-C4' energy: -66.846
flat angles C4'-P-C4' energy: -73.680
flat angles P-C4'-P energy: -45.158
tors. eta vs tors. theta energy: -65.238
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: 8, replica: 9
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -835.588411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.588411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.377315 (E_RNA)
where:
Base-Base interactions energy: -523.838
where: short stacking energy: -213.056
Base-Backbone interact. energy: 1.578
local terms energy: -316.116780
where:
bonds (distance) C4'-P energy: -64.372
bonds (distance) P-C4' energy: -69.116
flat angles C4'-P-C4' energy: -80.200
flat angles P-C4'-P energy: -46.880
tors. eta vs tors. theta energy: -55.549
Dist. restrs. and SS energy: 2.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -789.324945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.324945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.203425 (E_RNA)
where:
Base-Base interactions energy: -485.711
where: short stacking energy: -184.918
Base-Backbone interact. energy: 0.476
local terms energy: -305.967836
where:
bonds (distance) C4'-P energy: -71.708
bonds (distance) P-C4' energy: -72.326
flat angles C4'-P-C4' energy: -62.166
flat angles P-C4'-P energy: -52.675
tors. eta vs tors. theta energy: -47.093
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: 10, replica: 8
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -820.236189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.236189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.808074 (E_RNA)
where:
Base-Base interactions energy: -508.087
where: short stacking energy: -201.666
Base-Backbone interact. energy: -0.402
local terms energy: -317.319514
where:
bonds (distance) C4'-P energy: -62.026
bonds (distance) P-C4' energy: -78.342
flat angles C4'-P-C4' energy: -57.065
flat angles P-C4'-P energy: -56.356
tors. eta vs tors. theta energy: -63.531
Dist. restrs. and SS energy: 5.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1264.659034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.659034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.975855 (E_RNA)
where:
Base-Base interactions energy: -848.493
where: short stacking energy: -335.873
Base-Backbone interact. energy: -1.256
local terms energy: -419.227335
where:
bonds (distance) C4'-P energy: -88.680
bonds (distance) P-C4' energy: -88.481
flat angles C4'-P-C4' energy: -82.345
flat angles P-C4'-P energy: -52.287
tors. eta vs tors. theta energy: -107.434
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1261.389302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.389302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.675139 (E_RNA)
where:
Base-Base interactions energy: -845.826
where: short stacking energy: -342.690
Base-Backbone interact. energy: -1.797
local terms energy: -418.051441
where:
bonds (distance) C4'-P energy: -75.451
bonds (distance) P-C4' energy: -77.177
flat angles C4'-P-C4' energy: -88.911
flat angles P-C4'-P energy: -55.983
tors. eta vs tors. theta energy: -120.530
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: 3, replica: 3
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1180.176786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.176786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.622656 (E_RNA)
where:
Base-Base interactions energy: -775.224
where: short stacking energy: -288.243
Base-Backbone interact. energy: -1.238
local terms energy: -407.160377
where:
bonds (distance) C4'-P energy: -85.247
bonds (distance) P-C4' energy: -78.648
flat angles C4'-P-C4' energy: -80.790
flat angles P-C4'-P energy: -62.476
tors. eta vs tors. theta energy: -99.999
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1146.123795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.123795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.875336 (E_RNA)
where:
Base-Base interactions energy: -751.801
where: short stacking energy: -311.450
Base-Backbone interact. energy: -1.523
local terms energy: -396.550882
where:
bonds (distance) C4'-P energy: -72.907
bonds (distance) P-C4' energy: -79.175
flat angles C4'-P-C4' energy: -86.261
flat angles P-C4'-P energy: -54.687
tors. eta vs tors. theta energy: -103.521
Dist. restrs. and SS energy: 3.752 (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: 2
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1032.737371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.737371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.999974 (E_RNA)
where:
Base-Base interactions energy: -686.489
where: short stacking energy: -277.357
Base-Backbone interact. energy: 3.490
local terms energy: -355.000870
where:
bonds (distance) C4'-P energy: -72.010
bonds (distance) P-C4' energy: -74.176
flat angles C4'-P-C4' energy: -66.822
flat angles P-C4'-P energy: -53.194
tors. eta vs tors. theta energy: -88.799
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1001.282970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.282970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.740809 (E_RNA)
where:
Base-Base interactions energy: -664.346
where: short stacking energy: -254.009
Base-Backbone interact. energy: 1.675
local terms energy: -342.069240
where:
bonds (distance) C4'-P energy: -75.783
bonds (distance) P-C4' energy: -73.080
flat angles C4'-P-C4' energy: -70.705
flat angles P-C4'-P energy: -41.105
tors. eta vs tors. theta energy: -81.397
Dist. restrs. and SS energy: 3.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -840.405153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.405153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.427941 (E_RNA)
where:
Base-Base interactions energy: -530.210
where: short stacking energy: -217.644
Base-Backbone interact. energy: -1.679
local terms energy: -314.539470
where:
bonds (distance) C4'-P energy: -61.823
bonds (distance) P-C4' energy: -63.820
flat angles C4'-P-C4' energy: -65.947
flat angles P-C4'-P energy: -54.774
tors. eta vs tors. theta energy: -68.175
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: 1
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -797.404937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.404937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.033232 (E_RNA)
where:
Base-Base interactions energy: -513.473
where: short stacking energy: -203.471
Base-Backbone interact. energy: -2.393
local terms energy: -283.167018
where:
bonds (distance) C4'-P energy: -60.518
bonds (distance) P-C4' energy: -68.793
flat angles C4'-P-C4' energy: -53.243
flat angles P-C4'-P energy: -44.078
tors. eta vs tors. theta energy: -56.536
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: 9, replica: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -774.451200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.451200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.451721 (E_RNA)
where:
Base-Base interactions energy: -503.853
where: short stacking energy: -204.791
Base-Backbone interact. energy: 0.579
local terms energy: -277.177375
where:
bonds (distance) C4'-P energy: -67.269
bonds (distance) P-C4' energy: -59.138
flat angles C4'-P-C4' energy: -62.714
flat angles P-C4'-P energy: -39.001
tors. eta vs tors. theta energy: -49.056
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: 10, replica: 8
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -753.664693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.664693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.982719 (E_RNA)
where:
Base-Base interactions energy: -482.757
where: short stacking energy: -180.964
Base-Backbone interact. energy: 1.044
local terms energy: -278.269607
where:
bonds (distance) C4'-P energy: -55.935
bonds (distance) P-C4' energy: -67.989
flat angles C4'-P-C4' energy: -63.252
flat angles P-C4'-P energy: -40.301
tors. eta vs tors. theta energy: -50.793
Dist. restrs. and SS energy: 6.318 (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: 10
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1302.536833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.536833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.243819 (E_RNA)
where:
Base-Base interactions energy: -884.223
where: short stacking energy: -370.980
Base-Backbone interact. energy: 0.061
local terms energy: -422.081448
where:
bonds (distance) C4'-P energy: -78.786
bonds (distance) P-C4' energy: -80.848
flat angles C4'-P-C4' energy: -87.170
flat angles P-C4'-P energy: -56.318
tors. eta vs tors. theta energy: -118.961
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1260.886631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.886631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.602632 (E_RNA)
where:
Base-Base interactions energy: -845.686
where: short stacking energy: -316.725
Base-Backbone interact. energy: -1.440
local terms energy: -417.476520
where:
bonds (distance) C4'-P energy: -80.422
bonds (distance) P-C4' energy: -85.784
flat angles C4'-P-C4' energy: -82.211
flat angles P-C4'-P energy: -60.903
tors. eta vs tors. theta energy: -108.157
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: 3, replica: 3
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1170.558087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.558087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.149175 (E_RNA)
where:
Base-Base interactions energy: -802.905
where: short stacking energy: -317.446
Base-Backbone interact. energy: -6.824
local terms energy: -364.419973
where:
bonds (distance) C4'-P energy: -72.300
bonds (distance) P-C4' energy: -78.145
flat angles C4'-P-C4' energy: -63.835
flat angles P-C4'-P energy: -58.953
tors. eta vs tors. theta energy: -91.187
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: 4, replica: 7
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1117.612621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.612621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.567228 (E_RNA)
where:
Base-Base interactions energy: -739.732
where: short stacking energy: -278.601
Base-Backbone interact. energy: 0.785
local terms energy: -385.620369
where:
bonds (distance) C4'-P energy: -76.673
bonds (distance) P-C4' energy: -84.765
flat angles C4'-P-C4' energy: -84.547
flat angles P-C4'-P energy: -48.766
tors. eta vs tors. theta energy: -90.870
Dist. restrs. and SS energy: 6.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1083.566707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.566707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.304389 (E_RNA)
where:
Base-Base interactions energy: -737.285
where: short stacking energy: -279.950
Base-Backbone interact. energy: -0.594
local terms energy: -350.426267
where:
bonds (distance) C4'-P energy: -67.014
bonds (distance) P-C4' energy: -57.423
flat angles C4'-P-C4' energy: -79.233
flat angles P-C4'-P energy: -45.639
tors. eta vs tors. theta energy: -101.118
Dist. restrs. and SS energy: 4.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -963.110141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.110141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.457315 (E_RNA)
where:
Base-Base interactions energy: -638.744
where: short stacking energy: -263.016
Base-Backbone interact. energy: 1.787
local terms energy: -330.500721
where:
bonds (distance) C4'-P energy: -72.235
bonds (distance) P-C4' energy: -70.155
flat angles C4'-P-C4' energy: -65.592
flat angles P-C4'-P energy: -41.234
tors. eta vs tors. theta energy: -81.285
Dist. restrs. and SS energy: 4.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -879.432427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.432427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.227234 (E_RNA)
where:
Base-Base interactions energy: -574.467
where: short stacking energy: -253.990
Base-Backbone interact. energy: -1.848
local terms energy: -307.912144
where:
bonds (distance) C4'-P energy: -55.322
bonds (distance) P-C4' energy: -61.446
flat angles C4'-P-C4' energy: -76.456
flat angles P-C4'-P energy: -47.048
tors. eta vs tors. theta energy: -67.640
Dist. restrs. and SS energy: 4.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -789.515718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.515718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.793812 (E_RNA)
where:
Base-Base interactions energy: -504.590
where: short stacking energy: -199.124
Base-Backbone interact. energy: -0.459
local terms energy: -286.745141
where:
bonds (distance) C4'-P energy: -51.004
bonds (distance) P-C4' energy: -70.676
flat angles C4'-P-C4' energy: -63.532
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -58.244
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: 9, replica: 8
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -715.708443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.708443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.512740 (E_RNA)
where:
Base-Base interactions energy: -443.193
where: short stacking energy: -170.931
Base-Backbone interact. energy: -1.813
local terms energy: -278.506701
where:
bonds (distance) C4'-P energy: -56.638
bonds (distance) P-C4' energy: -58.448
flat angles C4'-P-C4' energy: -69.754
flat angles P-C4'-P energy: -44.127
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 7.804 (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: 102
Temperature: 1.350000
Total energy: -753.617993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.617993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.820048 (E_RNA)
where:
Base-Base interactions energy: -496.087
where: short stacking energy: -210.797
Base-Backbone interact. energy: -1.485
local terms energy: -260.248043
where:
bonds (distance) C4'-P energy: -42.470
bonds (distance) P-C4' energy: -51.306
flat angles C4'-P-C4' energy: -73.052
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -51.988
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1331.846994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.846994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.899757 (E_RNA)
where:
Base-Base interactions energy: -892.603
where: short stacking energy: -366.536
Base-Backbone interact. energy: 1.054
local terms energy: -444.351195
where:
bonds (distance) C4'-P energy: -81.265
bonds (distance) P-C4' energy: -81.153
flat angles C4'-P-C4' energy: -96.553
flat angles P-C4'-P energy: -63.251
tors. eta vs tors. theta energy: -122.130
Dist. restrs. and SS energy: 4.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1277.930314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.930314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.889436 (E_RNA)
where:
Base-Base interactions energy: -892.329
where: short stacking energy: -339.713
Base-Backbone interact. energy: 2.834
local terms energy: -393.394115
where:
bonds (distance) C4'-P energy: -74.397
bonds (distance) P-C4' energy: -74.112
flat angles C4'-P-C4' energy: -76.948
flat angles P-C4'-P energy: -62.884
tors. eta vs tors. theta energy: -105.053
Dist. restrs. and SS energy: 4.959 (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: 3
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1178.648372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.648372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.920890 (E_RNA)
where:
Base-Base interactions energy: -791.831
where: short stacking energy: -310.595
Base-Backbone interact. energy: -2.169
local terms energy: -388.920202
where:
bonds (distance) C4'-P energy: -76.302
bonds (distance) P-C4' energy: -82.066
flat angles C4'-P-C4' energy: -75.100
flat angles P-C4'-P energy: -53.466
tors. eta vs tors. theta energy: -101.987
Dist. restrs. and SS energy: 4.273 (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: 103
Temperature: 1.050000
Total energy: -1133.616799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.616799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.253383 (E_RNA)
where:
Base-Base interactions energy: -756.325
where: short stacking energy: -309.631
Base-Backbone interact. energy: 0.813
local terms energy: -382.741616
where:
bonds (distance) C4'-P energy: -70.961
bonds (distance) P-C4' energy: -79.251
flat angles C4'-P-C4' energy: -82.699
flat angles P-C4'-P energy: -57.864
tors. eta vs tors. theta energy: -91.967
Dist. restrs. and SS energy: 4.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1075.760586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.760586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.913874 (E_RNA)
where:
Base-Base interactions energy: -701.797
where: short stacking energy: -306.246
Base-Backbone interact. energy: 0.240
local terms energy: -378.356998
where:
bonds (distance) C4'-P energy: -71.833
bonds (distance) P-C4' energy: -80.744
flat angles C4'-P-C4' energy: -79.336
flat angles P-C4'-P energy: -49.077
tors. eta vs tors. theta energy: -97.368
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: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -957.005284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.005284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.115173 (E_RNA)
where:
Base-Base interactions energy: -620.892
where: short stacking energy: -245.345
Base-Backbone interact. energy: 6.410
local terms energy: -346.632753
where:
bonds (distance) C4'-P energy: -68.915
bonds (distance) P-C4' energy: -78.285
flat angles C4'-P-C4' energy: -77.353
flat angles P-C4'-P energy: -56.180
tors. eta vs tors. theta energy: -65.900
Dist. restrs. and SS energy: 4.110 (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: 6
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -849.164916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.164916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.260349 (E_RNA)
where:
Base-Base interactions energy: -523.205
where: short stacking energy: -199.830
Base-Backbone interact. energy: 0.676
local terms energy: -330.730788
where:
bonds (distance) C4'-P energy: -77.787
bonds (distance) P-C4' energy: -78.326
flat angles C4'-P-C4' energy: -69.212
flat angles P-C4'-P energy: -37.695
tors. eta vs tors. theta energy: -67.711
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -771.488746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.488746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.922124 (E_RNA)
where:
Base-Base interactions energy: -519.507
where: short stacking energy: -200.952
Base-Backbone interact. energy: -1.080
local terms energy: -252.335634
where:
bonds (distance) C4'-P energy: -47.928
bonds (distance) P-C4' energy: -52.995
flat angles C4'-P-C4' energy: -69.944
flat angles P-C4'-P energy: -35.501
tors. eta vs tors. theta energy: -45.967
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -779.817826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.817826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.031525 (E_RNA)
where:
Base-Base interactions energy: -486.961
where: short stacking energy: -194.521
Base-Backbone interact. energy: -1.727
local terms energy: -297.343930
where:
bonds (distance) C4'-P energy: -67.055
bonds (distance) P-C4' energy: -72.319
flat angles C4'-P-C4' energy: -71.202
flat angles P-C4'-P energy: -35.332
tors. eta vs tors. theta energy: -51.436
Dist. restrs. and SS energy: 6.214 (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: 9
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -763.360482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.983017 (E_RNA)
where:
Base-Base interactions energy: -492.192
where: short stacking energy: -201.427
Base-Backbone interact. energy: 0.668
local terms energy: -277.459049
where:
bonds (distance) C4'-P energy: -67.767
bonds (distance) P-C4' energy: -62.927
flat angles C4'-P-C4' energy: -48.975
flat angles P-C4'-P energy: -38.514
tors. eta vs tors. theta energy: -59.277
Dist. restrs. and SS energy: 5.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1305.639325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.639325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.235695 (E_RNA)
where:
Base-Base interactions energy: -889.330
where: short stacking energy: -351.834
Base-Backbone interact. energy: -1.131
local terms energy: -418.774257
where:
bonds (distance) C4'-P energy: -72.971
bonds (distance) P-C4' energy: -75.458
flat angles C4'-P-C4' energy: -84.168
flat angles P-C4'-P energy: -65.433
tors. eta vs tors. theta energy: -120.743
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1251.695764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.695764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.837850 (E_RNA)
where:
Base-Base interactions energy: -851.333
where: short stacking energy: -326.319
Base-Backbone interact. energy: -1.857
local terms energy: -403.648046
where:
bonds (distance) C4'-P energy: -76.199
bonds (distance) P-C4' energy: -89.524
flat angles C4'-P-C4' energy: -83.815
flat angles P-C4'-P energy: -52.921
tors. eta vs tors. theta energy: -101.190
Dist. restrs. and SS energy: 5.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1227.285531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.285531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.784938 (E_RNA)
where:
Base-Base interactions energy: -819.174
where: short stacking energy: -325.494
Base-Backbone interact. energy: -0.305
local terms energy: -412.305795
where:
bonds (distance) C4'-P energy: -80.491
bonds (distance) P-C4' energy: -76.307
flat angles C4'-P-C4' energy: -85.134
flat angles P-C4'-P energy: -64.348
tors. eta vs tors. theta energy: -106.026
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1141.914042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.914042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.909551 (E_RNA)
where:
Base-Base interactions energy: -748.759
where: short stacking energy: -318.999
Base-Backbone interact. energy: -1.238
local terms energy: -396.911861
where:
bonds (distance) C4'-P energy: -73.264
bonds (distance) P-C4' energy: -71.413
flat angles C4'-P-C4' energy: -91.932
flat angles P-C4'-P energy: -55.245
tors. eta vs tors. theta energy: -105.059
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: 5, replica: 2
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1080.268289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.268289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.794307 (E_RNA)
where:
Base-Base interactions energy: -710.980
where: short stacking energy: -300.795
Base-Backbone interact. energy: -0.646
local terms energy: -374.168237
where:
bonds (distance) C4'-P energy: -68.544
bonds (distance) P-C4' energy: -80.547
flat angles C4'-P-C4' energy: -68.548
flat angles P-C4'-P energy: -46.145
tors. eta vs tors. theta energy: -110.384
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -948.996391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.996391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.001597 (E_RNA)
where:
Base-Base interactions energy: -636.493
where: short stacking energy: -232.774
Base-Backbone interact. energy: -1.633
local terms energy: -315.875457
where:
bonds (distance) C4'-P energy: -47.997
bonds (distance) P-C4' energy: -74.626
flat angles C4'-P-C4' energy: -79.123
flat angles P-C4'-P energy: -46.054
tors. eta vs tors. theta energy: -68.075
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -887.160120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.160120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.015589 (E_RNA)
where:
Base-Base interactions energy: -564.756
where: short stacking energy: -222.436
Base-Backbone interact. energy: 2.784
local terms energy: -330.043600
where:
bonds (distance) C4'-P energy: -71.878
bonds (distance) P-C4' energy: -81.141
flat angles C4'-P-C4' energy: -64.098
flat angles P-C4'-P energy: -47.198
tors. eta vs tors. theta energy: -65.729
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: 1
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -812.587900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.587900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.316870 (E_RNA)
where:
Base-Base interactions energy: -505.382
where: short stacking energy: -197.501
Base-Backbone interact. energy: 2.620
local terms energy: -312.555007
where:
bonds (distance) C4'-P energy: -71.352
bonds (distance) P-C4' energy: -68.644
flat angles C4'-P-C4' energy: -78.243
flat angles P-C4'-P energy: -36.789
tors. eta vs tors. theta energy: -57.527
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: 9, replica: 9
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -779.323149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.323149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.081313 (E_RNA)
where:
Base-Base interactions energy: -491.075
where: short stacking energy: -205.388
Base-Backbone interact. energy: -1.960
local terms energy: -295.046448
where:
bonds (distance) C4'-P energy: -65.393
bonds (distance) P-C4' energy: -54.598
flat angles C4'-P-C4' energy: -76.069
flat angles P-C4'-P energy: -41.016
tors. eta vs tors. theta energy: -57.970
Dist. restrs. and SS energy: 8.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -698.811534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.811534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.972296 (E_RNA)
where:
Base-Base interactions energy: -456.215
where: short stacking energy: -190.556
Base-Backbone interact. energy: 1.157
local terms energy: -248.914666
where:
bonds (distance) C4'-P energy: -54.950
bonds (distance) P-C4' energy: -54.699
flat angles C4'-P-C4' energy: -64.527
flat angles P-C4'-P energy: -33.882
tors. eta vs tors. theta energy: -40.857
Dist. restrs. and SS energy: 5.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1301.723027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.723027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.123112 (E_RNA)
where:
Base-Base interactions energy: -883.668
where: short stacking energy: -363.978
Base-Backbone interact. energy: -0.484
local terms energy: -421.971271
where:
bonds (distance) C4'-P energy: -79.889
bonds (distance) P-C4' energy: -79.131
flat angles C4'-P-C4' energy: -91.257
flat angles P-C4'-P energy: -51.223
tors. eta vs tors. theta energy: -120.472
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1222.143671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.143671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.247722 (E_RNA)
where:
Base-Base interactions energy: -823.736
where: short stacking energy: -323.051
Base-Backbone interact. energy: -1.076
local terms energy: -401.436136
where:
bonds (distance) C4'-P energy: -78.123
bonds (distance) P-C4' energy: -78.938
flat angles C4'-P-C4' energy: -90.318
flat angles P-C4'-P energy: -56.781
tors. eta vs tors. theta energy: -97.276
Dist. restrs. and SS energy: 4.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1226.074982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.074982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.490738 (E_RNA)
where:
Base-Base interactions energy: -842.215
where: short stacking energy: -311.183
Base-Backbone interact. energy: 0.499
local terms energy: -387.774779
where:
bonds (distance) C4'-P energy: -67.456
bonds (distance) P-C4' energy: -77.175
flat angles C4'-P-C4' energy: -87.479
flat angles P-C4'-P energy: -50.693
tors. eta vs tors. theta energy: -104.971
Dist. restrs. and SS energy: 3.416 (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: 105
Temperature: 1.050000
Total energy: -1129.712754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.712754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.595349 (E_RNA)
where:
Base-Base interactions energy: -765.175
where: short stacking energy: -309.718
Base-Backbone interact. energy: 1.529
local terms energy: -369.949266
where:
bonds (distance) C4'-P energy: -62.193
bonds (distance) P-C4' energy: -74.475
flat angles C4'-P-C4' energy: -80.246
flat angles P-C4'-P energy: -48.943
tors. eta vs tors. theta energy: -104.092
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1062.845463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.845463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.579295 (E_RNA)
where:
Base-Base interactions energy: -700.028
where: short stacking energy: -290.418
Base-Backbone interact. energy: -0.620
local terms energy: -365.931260
where:
bonds (distance) C4'-P energy: -60.263
bonds (distance) P-C4' energy: -63.563
flat angles C4'-P-C4' energy: -82.813
flat angles P-C4'-P energy: -50.580
tors. eta vs tors. theta energy: -108.712
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -899.028885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.028885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.210596 (E_RNA)
where:
Base-Base interactions energy: -593.283
where: short stacking energy: -229.571
Base-Backbone interact. energy: -1.908
local terms energy: -308.019776
where:
bonds (distance) C4'-P energy: -48.924
bonds (distance) P-C4' energy: -70.548
flat angles C4'-P-C4' energy: -78.274
flat angles P-C4'-P energy: -43.223
tors. eta vs tors. theta energy: -67.050
Dist. restrs. and SS energy: 4.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -844.075490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.075490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.639194 (E_RNA)
where:
Base-Base interactions energy: -552.817
where: short stacking energy: -232.824
Base-Backbone interact. energy: 5.880
local terms energy: -301.701734
where:
bonds (distance) C4'-P energy: -53.131
bonds (distance) P-C4' energy: -66.975
flat angles C4'-P-C4' energy: -72.757
flat angles P-C4'-P energy: -44.428
tors. eta vs tors. theta energy: -64.410
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -835.560098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.560098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.489667 (E_RNA)
where:
Base-Base interactions energy: -519.439
where: short stacking energy: -219.341
Base-Backbone interact. energy: -1.848
local terms energy: -318.203401
where:
bonds (distance) C4'-P energy: -71.363
bonds (distance) P-C4' energy: -71.675
flat angles C4'-P-C4' energy: -68.571
flat angles P-C4'-P energy: -40.426
tors. eta vs tors. theta energy: -66.168
Dist. restrs. and SS energy: 3.930 (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: 1
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -783.857875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.857875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.056362 (E_RNA)
where:
Base-Base interactions energy: -475.468
where: short stacking energy: -174.580
Base-Backbone interact. energy: 2.446
local terms energy: -312.034277
where:
bonds (distance) C4'-P energy: -66.207
bonds (distance) P-C4' energy: -80.302
flat angles C4'-P-C4' energy: -71.467
flat angles P-C4'-P energy: -44.897
tors. eta vs tors. theta energy: -49.160
Dist. restrs. and SS energy: 1.198 (S_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: 105
Temperature: 1.350000
Total energy: -728.579123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.579123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.473755 (E_RNA)
where:
Base-Base interactions energy: -467.364
where: short stacking energy: -182.607
Base-Backbone interact. energy: -5.044
local terms energy: -257.065033
where:
bonds (distance) C4'-P energy: -50.040
bonds (distance) P-C4' energy: -61.260
flat angles C4'-P-C4' energy: -68.069
flat angles P-C4'-P energy: -31.737
tors. eta vs tors. theta energy: -45.959
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1307.853600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.853600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.165798 (E_RNA)
where:
Base-Base interactions energy: -893.040
where: short stacking energy: -352.978
Base-Backbone interact. energy: -3.249
local terms energy: -415.877463
where:
bonds (distance) C4'-P energy: -84.778
bonds (distance) P-C4' energy: -78.123
flat angles C4'-P-C4' energy: -90.675
flat angles P-C4'-P energy: -59.015
tors. eta vs tors. theta energy: -103.286
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1208.690423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.690423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.491202 (E_RNA)
where:
Base-Base interactions energy: -830.201
where: short stacking energy: -339.398
Base-Backbone interact. energy: -0.177
local terms energy: -384.113074
where:
bonds (distance) C4'-P energy: -84.635
bonds (distance) P-C4' energy: -62.664
flat angles C4'-P-C4' energy: -83.757
flat angles P-C4'-P energy: -42.973
tors. eta vs tors. theta energy: -110.083
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: 3, replica: 3
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1223.279355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.279355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.805944 (E_RNA)
where:
Base-Base interactions energy: -837.004
where: short stacking energy: -318.640
Base-Backbone interact. energy: -1.277
local terms energy: -388.524732
where:
bonds (distance) C4'-P energy: -70.218
bonds (distance) P-C4' energy: -76.104
flat angles C4'-P-C4' energy: -86.470
flat angles P-C4'-P energy: -46.938
tors. eta vs tors. theta energy: -108.794
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1123.055818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.055818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.264688 (E_RNA)
where:
Base-Base interactions energy: -752.782
where: short stacking energy: -296.790
Base-Backbone interact. energy: -0.549
local terms energy: -372.933426
where:
bonds (distance) C4'-P energy: -69.759
bonds (distance) P-C4' energy: -75.109
flat angles C4'-P-C4' energy: -76.976
flat angles P-C4'-P energy: -50.501
tors. eta vs tors. theta energy: -100.589
Dist. restrs. and SS energy: 3.209 (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: 2
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1085.129895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.129895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.861037 (E_RNA)
where:
Base-Base interactions energy: -711.543
where: short stacking energy: -292.083
Base-Backbone interact. energy: -1.189
local terms energy: -377.129323
where:
bonds (distance) C4'-P energy: -58.946
bonds (distance) P-C4' energy: -74.778
flat angles C4'-P-C4' energy: -73.561
flat angles P-C4'-P energy: -57.221
tors. eta vs tors. theta energy: -112.624
Dist. restrs. and SS energy: 4.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -961.118152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.118152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.788362 (E_RNA)
where:
Base-Base interactions energy: -615.316
where: short stacking energy: -259.060
Base-Backbone interact. energy: 1.741
local terms energy: -352.213649
where:
bonds (distance) C4'-P energy: -51.529
bonds (distance) P-C4' energy: -80.793
flat angles C4'-P-C4' energy: -83.087
flat angles P-C4'-P energy: -52.437
tors. eta vs tors. theta energy: -84.368
Dist. restrs. and SS energy: 4.670 (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: 5
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -863.984879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.984879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.120105 (E_RNA)
where:
Base-Base interactions energy: -533.692
where: short stacking energy: -210.714
Base-Backbone interact. energy: 2.151
local terms energy: -337.578958
where:
bonds (distance) C4'-P energy: -77.162
bonds (distance) P-C4' energy: -77.693
flat angles C4'-P-C4' energy: -76.162
flat angles P-C4'-P energy: -52.840
tors. eta vs tors. theta energy: -53.723
Dist. restrs. and SS energy: 5.135 (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: 9
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -798.448422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.448422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.308196 (E_RNA)
where:
Base-Base interactions energy: -504.613
where: short stacking energy: -198.769
Base-Backbone interact. energy: -1.847
local terms energy: -296.847928
where:
bonds (distance) C4'-P energy: -64.646
bonds (distance) P-C4' energy: -71.275
flat angles C4'-P-C4' energy: -69.706
flat angles P-C4'-P energy: -46.402
tors. eta vs tors. theta energy: -44.819
Dist. restrs. and SS energy: 4.860 (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: 106
Temperature: 1.300000
Total energy: -778.460587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.460587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.870664 (E_RNA)
where:
Base-Base interactions energy: -492.966
where: short stacking energy: -207.045
Base-Backbone interact. energy: 1.584
local terms energy: -290.488250
where:
bonds (distance) C4'-P energy: -68.546
bonds (distance) P-C4' energy: -64.932
flat angles C4'-P-C4' energy: -59.588
flat angles P-C4'-P energy: -37.863
tors. eta vs tors. theta energy: -59.560
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: 10, replica: 1
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -752.079988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.079988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.531440 (E_RNA)
where:
Base-Base interactions energy: -506.153
where: short stacking energy: -212.839
Base-Backbone interact. energy: -0.946
local terms energy: -246.432694
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -55.569
flat angles C4'-P-C4' energy: -56.311
flat angles P-C4'-P energy: -29.960
tors. eta vs tors. theta energy: -44.699
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: 1, replica: 10
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1296.448421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.448421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.287999 (E_RNA)
where:
Base-Base interactions energy: -873.649
where: short stacking energy: -355.330
Base-Backbone interact. energy: 1.982
local terms energy: -428.620966
where:
bonds (distance) C4'-P energy: -78.001
bonds (distance) P-C4' energy: -79.780
flat angles C4'-P-C4' energy: -91.062
flat angles P-C4'-P energy: -54.463
tors. eta vs tors. theta energy: -125.314
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: 2, replica: 3
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1241.830653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.830653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.303543 (E_RNA)
where:
Base-Base interactions energy: -833.711
where: short stacking energy: -304.514
Base-Backbone interact. energy: -2.129
local terms energy: -410.464097
where:
bonds (distance) C4'-P energy: -77.403
bonds (distance) P-C4' energy: -83.456
flat angles C4'-P-C4' energy: -91.160
flat angles P-C4'-P energy: -50.655
tors. eta vs tors. theta energy: -107.789
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1159.409413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.409413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.745109 (E_RNA)
where:
Base-Base interactions energy: -785.193
where: short stacking energy: -287.510
Base-Backbone interact. energy: -0.597
local terms energy: -377.955493
where:
bonds (distance) C4'-P energy: -75.625
bonds (distance) P-C4' energy: -71.526
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -63.021
tors. eta vs tors. theta energy: -93.377
Dist. restrs. and SS energy: 4.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1140.244790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.244790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.689910 (E_RNA)
where:
Base-Base interactions energy: -762.595
where: short stacking energy: -303.324
Base-Backbone interact. energy: -0.528
local terms energy: -380.566412
where:
bonds (distance) C4'-P energy: -69.703
bonds (distance) P-C4' energy: -73.750
flat angles C4'-P-C4' energy: -79.074
flat angles P-C4'-P energy: -54.155
tors. eta vs tors. theta energy: -103.885
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: 107
Temperature: 1.100000
Total energy: -1036.519638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.519638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.536103 (E_RNA)
where:
Base-Base interactions energy: -688.905
where: short stacking energy: -283.441
Base-Backbone interact. energy: -0.748
local terms energy: -351.882996
where:
bonds (distance) C4'-P energy: -71.380
bonds (distance) P-C4' energy: -65.674
flat angles C4'-P-C4' energy: -78.707
flat angles P-C4'-P energy: -49.112
tors. eta vs tors. theta energy: -87.011
Dist. restrs. and SS energy: 5.016 (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: 5
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -916.856267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.856267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.676536 (E_RNA)
where:
Base-Base interactions energy: -600.844
where: short stacking energy: -239.616
Base-Backbone interact. energy: -2.409
local terms energy: -318.423740
where:
bonds (distance) C4'-P energy: -67.941
bonds (distance) P-C4' energy: -67.678
flat angles C4'-P-C4' energy: -74.468
flat angles P-C4'-P energy: -50.245
tors. eta vs tors. theta energy: -58.092
Dist. restrs. and SS energy: 4.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -903.081545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.081545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.783740 (E_RNA)
where:
Base-Base interactions energy: -581.748
where: short stacking energy: -253.957
Base-Backbone interact. energy: -0.581
local terms energy: -325.455317
where:
bonds (distance) C4'-P energy: -74.494
bonds (distance) P-C4' energy: -54.611
flat angles C4'-P-C4' energy: -64.265
flat angles P-C4'-P energy: -57.016
tors. eta vs tors. theta energy: -75.068
Dist. restrs. and SS energy: 4.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -783.866878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.866878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.095331 (E_RNA)
where:
Base-Base interactions energy: -503.619
where: short stacking energy: -194.930
Base-Backbone interact. energy: -0.685
local terms energy: -284.790742
where:
bonds (distance) C4'-P energy: -62.068
bonds (distance) P-C4' energy: -70.753
flat angles C4'-P-C4' energy: -64.587
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -37.180
Dist. restrs. and SS energy: 5.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -815.873036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.873036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.445858 (E_RNA)
where:
Base-Base interactions energy: -522.894
where: short stacking energy: -211.021
Base-Backbone interact. energy: -0.129
local terms energy: -298.422810
where:
bonds (distance) C4'-P energy: -50.292
bonds (distance) P-C4' energy: -65.435
flat angles C4'-P-C4' energy: -87.619
flat angles P-C4'-P energy: -33.916
tors. eta vs tors. theta energy: -61.161
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: 1
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -738.029297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.029297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.938038 (E_RNA)
where:
Base-Base interactions energy: -461.331
where: short stacking energy: -187.221
Base-Backbone interact. energy: -0.255
local terms energy: -282.352823
where:
bonds (distance) C4'-P energy: -56.337
bonds (distance) P-C4' energy: -69.094
flat angles C4'-P-C4' energy: -57.321
flat angles P-C4'-P energy: -45.981
tors. eta vs tors. theta energy: -53.620
Dist. restrs. and SS energy: 5.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1291.128645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.128645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.856201 (E_RNA)
where:
Base-Base interactions energy: -876.304
where: short stacking energy: -327.197
Base-Backbone interact. energy: -2.824
local terms energy: -416.728435
where:
bonds (distance) C4'-P energy: -80.277
bonds (distance) P-C4' energy: -73.633
flat angles C4'-P-C4' energy: -91.293
flat angles P-C4'-P energy: -60.531
tors. eta vs tors. theta energy: -110.994
Dist. restrs. and SS energy: 4.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1270.973505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.973505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.481042 (E_RNA)
where:
Base-Base interactions energy: -846.417
where: short stacking energy: -352.328
Base-Backbone interact. energy: -1.420
local terms energy: -427.643934
where:
bonds (distance) C4'-P energy: -85.065
bonds (distance) P-C4' energy: -82.533
flat angles C4'-P-C4' energy: -86.249
flat angles P-C4'-P energy: -54.737
tors. eta vs tors. theta energy: -119.059
Dist. restrs. and SS energy: 4.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1178.357526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.357526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.498160 (E_RNA)
where:
Base-Base interactions energy: -790.806
where: short stacking energy: -320.653
Base-Backbone interact. energy: -1.999
local terms energy: -389.693067
where:
bonds (distance) C4'-P energy: -65.021
bonds (distance) P-C4' energy: -67.202
flat angles C4'-P-C4' energy: -90.287
flat angles P-C4'-P energy: -56.792
tors. eta vs tors. theta energy: -110.391
Dist. restrs. and SS energy: 4.141 (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: 108
Temperature: 1.050000
Total energy: -1130.975782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.975782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.187628 (E_RNA)
where:
Base-Base interactions energy: -776.809
where: short stacking energy: -299.593
Base-Backbone interact. energy: 1.234
local terms energy: -363.613324
where:
bonds (distance) C4'-P energy: -77.620
bonds (distance) P-C4' energy: -69.328
flat angles C4'-P-C4' energy: -80.372
flat angles P-C4'-P energy: -43.152
tors. eta vs tors. theta energy: -93.141
Dist. restrs. and SS energy: 8.212 (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: 2
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1061.967168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.967168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.788846 (E_RNA)
where:
Base-Base interactions energy: -707.152
where: short stacking energy: -308.358
Base-Backbone interact. energy: -0.394
local terms energy: -358.242727
where:
bonds (distance) C4'-P energy: -55.784
bonds (distance) P-C4' energy: -72.315
flat angles C4'-P-C4' energy: -75.186
flat angles P-C4'-P energy: -52.560
tors. eta vs tors. theta energy: -102.397
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -899.129850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.129850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.597182 (E_RNA)
where:
Base-Base interactions energy: -576.622
where: short stacking energy: -240.837
Base-Backbone interact. energy: -1.515
local terms energy: -328.460959
where:
bonds (distance) C4'-P energy: -54.403
bonds (distance) P-C4' energy: -63.594
flat angles C4'-P-C4' energy: -69.956
flat angles P-C4'-P energy: -66.890
tors. eta vs tors. theta energy: -73.617
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: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -868.975354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.975354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.535017 (E_RNA)
where:
Base-Base interactions energy: -564.298
where: short stacking energy: -222.959
Base-Backbone interact. energy: 2.163
local terms energy: -311.400125
where:
bonds (distance) C4'-P energy: -67.578
bonds (distance) P-C4' energy: -67.882
flat angles C4'-P-C4' energy: -62.249
flat angles P-C4'-P energy: -50.377
tors. eta vs tors. theta energy: -63.314
Dist. restrs. and SS energy: 4.560 (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: 9
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -827.483201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.483201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.608724 (E_RNA)
where:
Base-Base interactions energy: -529.060
where: short stacking energy: -221.078
Base-Backbone interact. energy: -0.439
local terms energy: -302.109507
where:
bonds (distance) C4'-P energy: -62.902
bonds (distance) P-C4' energy: -63.245
flat angles C4'-P-C4' energy: -62.071
flat angles P-C4'-P energy: -47.898
tors. eta vs tors. theta energy: -65.994
Dist. restrs. and SS energy: 4.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -843.528638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.528638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.039512 (E_RNA)
where:
Base-Base interactions energy: -548.852
where: short stacking energy: -231.008
Base-Backbone interact. energy: 6.424
local terms energy: -309.611009
where:
bonds (distance) C4'-P energy: -74.571
bonds (distance) P-C4' energy: -52.320
flat angles C4'-P-C4' energy: -63.028
flat angles P-C4'-P energy: -48.488
tors. eta vs tors. theta energy: -71.204
Dist. restrs. and SS energy: 8.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -706.173273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.540396 (E_RNA)
where:
Base-Base interactions energy: -461.777
where: short stacking energy: -179.725
Base-Backbone interact. energy: 0.088
local terms energy: -246.852135
where:
bonds (distance) C4'-P energy: -42.451
bonds (distance) P-C4' energy: -57.312
flat angles C4'-P-C4' energy: -57.587
flat angles P-C4'-P energy: -38.773
tors. eta vs tors. theta energy: -50.729
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1296.340355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.340355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.489515 (E_RNA)
where:
Base-Base interactions energy: -875.347
where: short stacking energy: -336.287
Base-Backbone interact. energy: -0.221
local terms energy: -424.921853
where:
bonds (distance) C4'-P energy: -83.805
bonds (distance) P-C4' energy: -81.841
flat angles C4'-P-C4' energy: -80.868
flat angles P-C4'-P energy: -61.844
tors. eta vs tors. theta energy: -116.565
Dist. restrs. and SS energy: 4.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1254.353349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.353349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.421480 (E_RNA)
where:
Base-Base interactions energy: -833.700
where: short stacking energy: -334.442
Base-Backbone interact. energy: -1.657
local terms energy: -424.065240
where:
bonds (distance) C4'-P energy: -73.022
bonds (distance) P-C4' energy: -77.101
flat angles C4'-P-C4' energy: -93.456
flat angles P-C4'-P energy: -62.739
tors. eta vs tors. theta energy: -117.747
Dist. restrs. and SS energy: 5.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1169.083798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.083798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.830758 (E_RNA)
where:
Base-Base interactions energy: -759.738
where: short stacking energy: -325.557
Base-Backbone interact. energy: -1.002
local terms energy: -414.090839
where:
bonds (distance) C4'-P energy: -81.621
bonds (distance) P-C4' energy: -78.091
flat angles C4'-P-C4' energy: -88.585
flat angles P-C4'-P energy: -50.286
tors. eta vs tors. theta energy: -115.508
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: 4, replica: 4
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1138.004413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.004413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.957690 (E_RNA)
where:
Base-Base interactions energy: -780.988
where: short stacking energy: -309.245
Base-Backbone interact. energy: -2.553
local terms energy: -358.416811
where:
bonds (distance) C4'-P energy: -74.323
bonds (distance) P-C4' energy: -59.716
flat angles C4'-P-C4' energy: -70.557
flat angles P-C4'-P energy: -52.467
tors. eta vs tors. theta energy: -101.355
Dist. restrs. and SS energy: 3.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1049.129059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.129059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.357441 (E_RNA)
where:
Base-Base interactions energy: -687.883
where: short stacking energy: -286.104
Base-Backbone interact. energy: 0.947
local terms energy: -366.421600
where:
bonds (distance) C4'-P energy: -75.256
bonds (distance) P-C4' energy: -67.525
flat angles C4'-P-C4' energy: -83.251
flat angles P-C4'-P energy: -47.050
tors. eta vs tors. theta energy: -93.340
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -932.881150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.881150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.040074 (E_RNA)
where:
Base-Base interactions energy: -599.694
where: short stacking energy: -267.975
Base-Backbone interact. energy: 0.574
local terms energy: -338.920393
where:
bonds (distance) C4'-P energy: -73.378
bonds (distance) P-C4' energy: -67.289
flat angles C4'-P-C4' energy: -74.324
flat angles P-C4'-P energy: -44.071
tors. eta vs tors. theta energy: -79.859
Dist. restrs. and SS energy: 5.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -872.885262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.885262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.587698 (E_RNA)
where:
Base-Base interactions energy: -577.975
where: short stacking energy: -228.874
Base-Backbone interact. energy: -0.051
local terms energy: -300.562458
where:
bonds (distance) C4'-P energy: -47.542
bonds (distance) P-C4' energy: -75.245
flat angles C4'-P-C4' energy: -66.511
flat angles P-C4'-P energy: -48.745
tors. eta vs tors. theta energy: -62.519
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: 8, replica: 9
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -812.747479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.747479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.803222 (E_RNA)
where:
Base-Base interactions energy: -513.178
where: short stacking energy: -220.361
Base-Backbone interact. energy: 0.660
local terms energy: -304.285066
where:
bonds (distance) C4'-P energy: -64.540
bonds (distance) P-C4' energy: -77.119
flat angles C4'-P-C4' energy: -64.644
flat angles P-C4'-P energy: -44.894
tors. eta vs tors. theta energy: -53.088
Dist. restrs. and SS energy: 4.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -826.223400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.223400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.322021 (E_RNA)
where:
Base-Base interactions energy: -547.875
where: short stacking energy: -214.648
Base-Backbone interact. energy: 0.064
local terms energy: -283.510449
where:
bonds (distance) C4'-P energy: -54.664
bonds (distance) P-C4' energy: -67.064
flat angles C4'-P-C4' energy: -65.018
flat angles P-C4'-P energy: -34.716
tors. eta vs tors. theta energy: -62.049
Dist. restrs. and SS energy: 5.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -713.475225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.475225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.349096 (E_RNA)
where:
Base-Base interactions energy: -442.910
where: short stacking energy: -184.264
Base-Backbone interact. energy: -0.427
local terms energy: -272.012178
where:
bonds (distance) C4'-P energy: -71.119
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -63.885
flat angles P-C4'-P energy: -40.180
tors. eta vs tors. theta energy: -43.255
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: 1, replica: 3
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1313.262918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.310698 (E_RNA)
where:
Base-Base interactions energy: -906.112
where: short stacking energy: -326.336
Base-Backbone interact. energy: -0.664
local terms energy: -410.534461
where:
bonds (distance) C4'-P energy: -78.989
bonds (distance) P-C4' energy: -69.491
flat angles C4'-P-C4' energy: -91.763
flat angles P-C4'-P energy: -61.801
tors. eta vs tors. theta energy: -108.491
Dist. restrs. and SS energy: 4.048 (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: 10
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1258.043361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.043361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.928708 (E_RNA)
where:
Base-Base interactions energy: -848.085
where: short stacking energy: -337.774
Base-Backbone interact. energy: -0.473
local terms energy: -413.369817
where:
bonds (distance) C4'-P energy: -76.984
bonds (distance) P-C4' energy: -83.848
flat angles C4'-P-C4' energy: -83.831
flat angles P-C4'-P energy: -57.758
tors. eta vs tors. theta energy: -110.949
Dist. restrs. and SS energy: 3.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1190.040980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.040980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.428890 (E_RNA)
where:
Base-Base interactions energy: -806.161
where: short stacking energy: -316.464
Base-Backbone interact. energy: -1.756
local terms energy: -387.512072
where:
bonds (distance) C4'-P energy: -77.134
bonds (distance) P-C4' energy: -71.741
flat angles C4'-P-C4' energy: -86.249
flat angles P-C4'-P energy: -54.521
tors. eta vs tors. theta energy: -97.867
Dist. restrs. and SS energy: 5.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1150.054818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.054818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.394696 (E_RNA)
where:
Base-Base interactions energy: -779.552
where: short stacking energy: -301.423
Base-Backbone interact. energy: -0.502
local terms energy: -375.340240
where:
bonds (distance) C4'-P energy: -66.336
bonds (distance) P-C4' energy: -75.874
flat angles C4'-P-C4' energy: -81.000
flat angles P-C4'-P energy: -54.358
tors. eta vs tors. theta energy: -97.772
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1018.086530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.086530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.889107 (E_RNA)
where:
Base-Base interactions energy: -669.937
where: short stacking energy: -270.838
Base-Backbone interact. energy: -0.332
local terms energy: -353.620177
where:
bonds (distance) C4'-P energy: -67.654
bonds (distance) P-C4' energy: -70.813
flat angles C4'-P-C4' energy: -73.960
flat angles P-C4'-P energy: -52.934
tors. eta vs tors. theta energy: -88.258
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: 6, replica: 6
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -941.438689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.438689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.561022 (E_RNA)
where:
Base-Base interactions energy: -604.849
where: short stacking energy: -246.716
Base-Backbone interact. energy: -2.286
local terms energy: -339.425550
where:
bonds (distance) C4'-P energy: -71.765
bonds (distance) P-C4' energy: -76.266
flat angles C4'-P-C4' energy: -75.483
flat angles P-C4'-P energy: -47.640
tors. eta vs tors. theta energy: -68.272
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -870.945404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.945404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.676636 (E_RNA)
where:
Base-Base interactions energy: -549.730
where: short stacking energy: -232.613
Base-Backbone interact. energy: -0.250
local terms energy: -327.696062
where:
bonds (distance) C4'-P energy: -65.068
bonds (distance) P-C4' energy: -82.591
flat angles C4'-P-C4' energy: -71.986
flat angles P-C4'-P energy: -47.669
tors. eta vs tors. theta energy: -60.382
Dist. restrs. and SS energy: 6.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -806.753965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.753965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.084082 (E_RNA)
where:
Base-Base interactions energy: -506.443
where: short stacking energy: -194.561
Base-Backbone interact. energy: -0.971
local terms energy: -303.669951
where:
bonds (distance) C4'-P energy: -61.828
bonds (distance) P-C4' energy: -79.958
flat angles C4'-P-C4' energy: -71.796
flat angles P-C4'-P energy: -40.919
tors. eta vs tors. theta energy: -49.170
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -778.460322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.460322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.964140 (E_RNA)
where:
Base-Base interactions energy: -487.350
where: short stacking energy: -167.606
Base-Backbone interact. energy: -0.573
local terms energy: -297.040503
where:
bonds (distance) C4'-P energy: -61.625
bonds (distance) P-C4' energy: -75.788
flat angles C4'-P-C4' energy: -67.578
flat angles P-C4'-P energy: -38.832
tors. eta vs tors. theta energy: -53.217
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -727.655368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.655368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.220282 (E_RNA)
where:
Base-Base interactions energy: -485.559
where: short stacking energy: -183.171
Base-Backbone interact. energy: 2.208
local terms energy: -249.869268
where:
bonds (distance) C4'-P energy: -45.549
bonds (distance) P-C4' energy: -54.898
flat angles C4'-P-C4' energy: -68.824
flat angles P-C4'-P energy: -36.502
tors. eta vs tors. theta energy: -44.096
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: 1, replica: 3
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1321.297307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.297307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.155227 (E_RNA)
where:
Base-Base interactions energy: -903.242
where: short stacking energy: -343.664
Base-Backbone interact. energy: -0.292
local terms energy: -421.620367
where:
bonds (distance) C4'-P energy: -84.870
bonds (distance) P-C4' energy: -69.373
flat angles C4'-P-C4' energy: -90.439
flat angles P-C4'-P energy: -65.667
tors. eta vs tors. theta energy: -111.270
Dist. restrs. and SS energy: 3.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1263.138836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.138836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.456812 (E_RNA)
where:
Base-Base interactions energy: -836.731
where: short stacking energy: -337.233
Base-Backbone interact. energy: 2.238
local terms energy: -432.963667
where:
bonds (distance) C4'-P energy: -76.510
bonds (distance) P-C4' energy: -87.040
flat angles C4'-P-C4' energy: -92.452
flat angles P-C4'-P energy: -58.509
tors. eta vs tors. theta energy: -118.452
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1170.038850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.038850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.942460 (E_RNA)
where:
Base-Base interactions energy: -795.330
where: short stacking energy: -327.641
Base-Backbone interact. energy: -1.956
local terms energy: -377.657292
where:
bonds (distance) C4'-P energy: -62.092
bonds (distance) P-C4' energy: -77.519
flat angles C4'-P-C4' energy: -89.810
flat angles P-C4'-P energy: -48.968
tors. eta vs tors. theta energy: -99.268
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: 4, replica: 7
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1151.286864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.286864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.320812 (E_RNA)
where:
Base-Base interactions energy: -764.000
where: short stacking energy: -312.800
Base-Backbone interact. energy: -1.054
local terms energy: -390.266894
where:
bonds (distance) C4'-P energy: -64.476
bonds (distance) P-C4' energy: -80.848
flat angles C4'-P-C4' energy: -87.329
flat angles P-C4'-P energy: -48.848
tors. eta vs tors. theta energy: -108.766
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: 5, replica: 2
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1040.859838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.859838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.025409 (E_RNA)
where:
Base-Base interactions energy: -688.487
where: short stacking energy: -296.011
Base-Backbone interact. energy: 1.062
local terms energy: -358.600535
where:
bonds (distance) C4'-P energy: -69.002
bonds (distance) P-C4' energy: -73.450
flat angles C4'-P-C4' energy: -76.935
flat angles P-C4'-P energy: -30.187
tors. eta vs tors. theta energy: -109.027
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: 6, replica: 5
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -929.463627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.463627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.244108 (E_RNA)
where:
Base-Base interactions energy: -599.905
where: short stacking energy: -248.309
Base-Backbone interact. energy: -1.008
local terms energy: -334.330492
where:
bonds (distance) C4'-P energy: -72.732
bonds (distance) P-C4' energy: -64.659
flat angles C4'-P-C4' energy: -81.362
flat angles P-C4'-P energy: -44.911
tors. eta vs tors. theta energy: -70.666
Dist. restrs. and SS energy: 5.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -896.315926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.315926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.626226 (E_RNA)
where:
Base-Base interactions energy: -572.145
where: short stacking energy: -259.737
Base-Backbone interact. energy: 1.386
local terms energy: -329.867693
where:
bonds (distance) C4'-P energy: -64.329
bonds (distance) P-C4' energy: -59.090
flat angles C4'-P-C4' energy: -72.922
flat angles P-C4'-P energy: -55.761
tors. eta vs tors. theta energy: -77.765
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: 8, replica: 8
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -881.567105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.567105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.141754 (E_RNA)
where:
Base-Base interactions energy: -572.159
where: short stacking energy: -231.682
Base-Backbone interact. energy: -0.693
local terms energy: -313.290340
where:
bonds (distance) C4'-P energy: -52.133
bonds (distance) P-C4' energy: -74.156
flat angles C4'-P-C4' energy: -62.943
flat angles P-C4'-P energy: -53.661
tors. eta vs tors. theta energy: -70.397
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -786.998277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.998277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.340304 (E_RNA)
where:
Base-Base interactions energy: -501.782
where: short stacking energy: -191.846
Base-Backbone interact. energy: -0.418
local terms energy: -289.140760
where:
bonds (distance) C4'-P energy: -73.760
bonds (distance) P-C4' energy: -75.440
flat angles C4'-P-C4' energy: -66.749
flat angles P-C4'-P energy: -22.616
tors. eta vs tors. theta energy: -50.577
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -738.937750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.937750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.110126 (E_RNA)
where:
Base-Base interactions energy: -449.372
where: short stacking energy: -182.372
Base-Backbone interact. energy: 1.037
local terms energy: -303.774737
where:
bonds (distance) C4'-P energy: -74.650
bonds (distance) P-C4' energy: -67.568
flat angles C4'-P-C4' energy: -72.762
flat angles P-C4'-P energy: -37.276
tors. eta vs tors. theta energy: -51.518
Dist. restrs. and SS energy: 13.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1299.733945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.733945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.753186 (E_RNA)
where:
Base-Base interactions energy: -871.474
where: short stacking energy: -346.936
Base-Backbone interact. energy: 0.888
local terms energy: -433.167860
where:
bonds (distance) C4'-P energy: -84.901
bonds (distance) P-C4' energy: -83.561
flat angles C4'-P-C4' energy: -90.969
flat angles P-C4'-P energy: -68.116
tors. eta vs tors. theta energy: -105.622
Dist. restrs. and SS energy: 4.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1253.859541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.859541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.748334 (E_RNA)
where:
Base-Base interactions energy: -840.977
where: short stacking energy: -340.706
Base-Backbone interact. energy: -0.730
local terms energy: -415.041210
where:
bonds (distance) C4'-P energy: -75.383
bonds (distance) P-C4' energy: -80.212
flat angles C4'-P-C4' energy: -84.303
flat angles P-C4'-P energy: -59.554
tors. eta vs tors. theta energy: -115.589
Dist. restrs. and SS energy: 2.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1179.032165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.032165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.477945 (E_RNA)
where:
Base-Base interactions energy: -767.282
where: short stacking energy: -299.902
Base-Backbone interact. energy: -2.297
local terms energy: -413.899332
where:
bonds (distance) C4'-P energy: -82.464
bonds (distance) P-C4' energy: -89.352
flat angles C4'-P-C4' energy: -78.989
flat angles P-C4'-P energy: -61.279
tors. eta vs tors. theta energy: -101.816
Dist. restrs. and SS energy: 4.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1137.045760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.468495 (E_RNA)
where:
Base-Base interactions energy: -780.946
where: short stacking energy: -325.616
Base-Backbone interact. energy: -1.854
local terms energy: -358.668184
where:
bonds (distance) C4'-P energy: -55.053
bonds (distance) P-C4' energy: -72.431
flat angles C4'-P-C4' energy: -75.797
flat angles P-C4'-P energy: -45.253
tors. eta vs tors. theta energy: -110.134
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1014.170246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.170246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.853976 (E_RNA)
where:
Base-Base interactions energy: -654.632
where: short stacking energy: -269.391
Base-Backbone interact. energy: -0.940
local terms energy: -363.282333
where:
bonds (distance) C4'-P energy: -62.370
bonds (distance) P-C4' energy: -71.811
flat angles C4'-P-C4' energy: -81.174
flat angles P-C4'-P energy: -53.656
tors. eta vs tors. theta energy: -94.272
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -921.247113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.247113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.726937 (E_RNA)
where:
Base-Base interactions energy: -614.614
where: short stacking energy: -251.070
Base-Backbone interact. energy: 3.142
local terms energy: -318.255047
where:
bonds (distance) C4'-P energy: -81.938
bonds (distance) P-C4' energy: -62.504
flat angles C4'-P-C4' energy: -70.469
flat angles P-C4'-P energy: -42.905
tors. eta vs tors. theta energy: -60.439
Dist. restrs. and SS energy: 8.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -877.118652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.118652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.459094 (E_RNA)
where:
Base-Base interactions energy: -576.404
where: short stacking energy: -220.186
Base-Backbone interact. energy: -0.356
local terms energy: -305.698904
where:
bonds (distance) C4'-P energy: -54.889
bonds (distance) P-C4' energy: -71.282
flat angles C4'-P-C4' energy: -69.469
flat angles P-C4'-P energy: -50.626
tors. eta vs tors. theta energy: -59.433
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -840.898704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.898704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.634500 (E_RNA)
where:
Base-Base interactions energy: -559.790
where: short stacking energy: -236.506
Base-Backbone interact. energy: -1.216
local terms energy: -285.628090
where:
bonds (distance) C4'-P energy: -45.382
bonds (distance) P-C4' energy: -65.565
flat angles C4'-P-C4' energy: -59.239
flat angles P-C4'-P energy: -46.690
tors. eta vs tors. theta energy: -68.752
Dist. restrs. and SS energy: 5.736 (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: 9
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -810.567657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.567657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.356985 (E_RNA)
where:
Base-Base interactions energy: -503.922
where: short stacking energy: -195.354
Base-Backbone interact. energy: 1.043
local terms energy: -312.478213
where:
bonds (distance) C4'-P energy: -68.177
bonds (distance) P-C4' energy: -82.402
flat angles C4'-P-C4' energy: -64.784
flat angles P-C4'-P energy: -43.156
tors. eta vs tors. theta energy: -53.959
Dist. restrs. and SS energy: 4.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -763.391300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.391300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.267385 (E_RNA)
where:
Base-Base interactions energy: -471.220
where: short stacking energy: -189.431
Base-Backbone interact. energy: -1.331
local terms energy: -293.716098
where:
bonds (distance) C4'-P energy: -63.595
bonds (distance) P-C4' energy: -71.843
flat angles C4'-P-C4' energy: -69.528
flat angles P-C4'-P energy: -40.986
tors. eta vs tors. theta energy: -47.764
Dist. restrs. and SS energy: 2.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1310.566291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.566291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.900554 (E_RNA)
where:
Base-Base interactions energy: -885.945
where: short stacking energy: -350.028
Base-Backbone interact. energy: -2.036
local terms energy: -426.919622
where:
bonds (distance) C4'-P energy: -79.875
bonds (distance) P-C4' energy: -79.612
flat angles C4'-P-C4' energy: -90.979
flat angles P-C4'-P energy: -60.984
tors. eta vs tors. theta energy: -115.470
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: 2, replica: 10
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1241.700482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.700482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.538397 (E_RNA)
where:
Base-Base interactions energy: -837.599
where: short stacking energy: -341.198
Base-Backbone interact. energy: -0.193
local terms energy: -407.746817
where:
bonds (distance) C4'-P energy: -75.595
bonds (distance) P-C4' energy: -72.408
flat angles C4'-P-C4' energy: -90.949
flat angles P-C4'-P energy: -55.532
tors. eta vs tors. theta energy: -113.263
Dist. restrs. and SS energy: 3.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1159.607108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.607108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.635412 (E_RNA)
where:
Base-Base interactions energy: -775.162
where: short stacking energy: -307.656
Base-Backbone interact. energy: -2.753
local terms energy: -386.720448
where:
bonds (distance) C4'-P energy: -76.519
bonds (distance) P-C4' energy: -68.393
flat angles C4'-P-C4' energy: -85.266
flat angles P-C4'-P energy: -52.583
tors. eta vs tors. theta energy: -103.959
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1148.219081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.219081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.649490 (E_RNA)
where:
Base-Base interactions energy: -777.764
where: short stacking energy: -322.151
Base-Backbone interact. energy: 3.733
local terms energy: -378.618565
where:
bonds (distance) C4'-P energy: -71.705
bonds (distance) P-C4' energy: -77.969
flat angles C4'-P-C4' energy: -75.349
flat angles P-C4'-P energy: -47.965
tors. eta vs tors. theta energy: -105.630
Dist. restrs. and SS energy: 4.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -990.517945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.517945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.258559 (E_RNA)
where:
Base-Base interactions energy: -648.631
where: short stacking energy: -282.056
Base-Backbone interact. energy: 0.177
local terms energy: -346.805000
where:
bonds (distance) C4'-P energy: -72.562
bonds (distance) P-C4' energy: -65.671
flat angles C4'-P-C4' energy: -79.129
flat angles P-C4'-P energy: -39.020
tors. eta vs tors. theta energy: -90.423
Dist. restrs. and SS energy: 4.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -894.667929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.667929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.485496 (E_RNA)
where:
Base-Base interactions energy: -604.750
where: short stacking energy: -239.838
Base-Backbone interact. energy: -0.543
local terms energy: -293.192522
where:
bonds (distance) C4'-P energy: -53.599
bonds (distance) P-C4' energy: -67.474
flat angles C4'-P-C4' energy: -61.579
flat angles P-C4'-P energy: -46.707
tors. eta vs tors. theta energy: -63.834
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: 7, replica: 5
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -863.719312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.719312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.121818 (E_RNA)
where:
Base-Base interactions energy: -543.121
where: short stacking energy: -222.386
Base-Backbone interact. energy: -1.280
local terms energy: -322.720594
where:
bonds (distance) C4'-P energy: -64.631
bonds (distance) P-C4' energy: -65.724
flat angles C4'-P-C4' energy: -84.065
flat angles P-C4'-P energy: -45.443
tors. eta vs tors. theta energy: -62.858
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: 8
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -840.414959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.414959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.061386 (E_RNA)
where:
Base-Base interactions energy: -534.299
where: short stacking energy: -212.205
Base-Backbone interact. energy: -1.960
local terms energy: -308.802426
where:
bonds (distance) C4'-P energy: -61.450
bonds (distance) P-C4' energy: -73.764
flat angles C4'-P-C4' energy: -67.334
flat angles P-C4'-P energy: -46.399
tors. eta vs tors. theta energy: -59.856
Dist. restrs. and SS energy: 4.646 (S_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: 113
Temperature: 1.300000
Total energy: -779.816219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.816219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.910403 (E_RNA)
where:
Base-Base interactions energy: -484.606
where: short stacking energy: -197.586
Base-Backbone interact. energy: -1.546
local terms energy: -296.758231
where:
bonds (distance) C4'-P energy: -58.948
bonds (distance) P-C4' energy: -70.305
flat angles C4'-P-C4' energy: -72.316
flat angles P-C4'-P energy: -42.709
tors. eta vs tors. theta energy: -52.479
Dist. restrs. and SS energy: 3.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -712.756657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.756657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.716475 (E_RNA)
where:
Base-Base interactions energy: -445.292
where: short stacking energy: -172.016
Base-Backbone interact. energy: 2.305
local terms energy: -273.729664
where:
bonds (distance) C4'-P energy: -66.092
bonds (distance) P-C4' energy: -58.936
flat angles C4'-P-C4' energy: -61.203
flat angles P-C4'-P energy: -36.588
tors. eta vs tors. theta energy: -50.911
Dist. restrs. and SS energy: 3.960 (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: 3
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1302.152649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.152649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.285774 (E_RNA)
where:
Base-Base interactions energy: -890.529
where: short stacking energy: -323.245
Base-Backbone interact. energy: -1.118
local terms energy: -415.638663
where:
bonds (distance) C4'-P energy: -81.702
bonds (distance) P-C4' energy: -85.779
flat angles C4'-P-C4' energy: -89.496
flat angles P-C4'-P energy: -50.065
tors. eta vs tors. theta energy: -108.596
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1251.284157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.284157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.313831 (E_RNA)
where:
Base-Base interactions energy: -849.314
where: short stacking energy: -349.614
Base-Backbone interact. energy: 2.396
local terms energy: -408.394898
where:
bonds (distance) C4'-P energy: -77.653
bonds (distance) P-C4' energy: -82.359
flat angles C4'-P-C4' energy: -78.576
flat angles P-C4'-P energy: -52.074
tors. eta vs tors. theta energy: -117.733
Dist. restrs. and SS energy: 4.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1166.377183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.377183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.791208 (E_RNA)
where:
Base-Base interactions energy: -782.110
where: short stacking energy: -330.761
Base-Backbone interact. energy: -1.193
local terms energy: -387.488353
where:
bonds (distance) C4'-P energy: -57.047
bonds (distance) P-C4' energy: -79.922
flat angles C4'-P-C4' energy: -89.936
flat angles P-C4'-P energy: -55.508
tors. eta vs tors. theta energy: -105.075
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: 4, replica: 4
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1141.258392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.258392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.128348 (E_RNA)
where:
Base-Base interactions energy: -774.040
where: short stacking energy: -309.177
Base-Backbone interact. energy: 1.750
local terms energy: -372.837900
where:
bonds (distance) C4'-P energy: -67.547
bonds (distance) P-C4' energy: -67.120
flat angles C4'-P-C4' energy: -92.340
flat angles P-C4'-P energy: -51.471
tors. eta vs tors. theta energy: -94.361
Dist. restrs. and SS energy: 3.870 (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: 2
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -967.299482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.747452 (E_RNA)
where:
Base-Base interactions energy: -627.712
where: short stacking energy: -254.964
Base-Backbone interact. energy: -0.408
local terms energy: -343.627222
where:
bonds (distance) C4'-P energy: -64.012
bonds (distance) P-C4' energy: -75.813
flat angles C4'-P-C4' energy: -70.408
flat angles P-C4'-P energy: -58.457
tors. eta vs tors. theta energy: -74.937
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: 6, replica: 6
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -909.819951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.819951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.227502 (E_RNA)
where:
Base-Base interactions energy: -595.076
where: short stacking energy: -234.313
Base-Backbone interact. energy: -0.077
local terms energy: -319.074847
where:
bonds (distance) C4'-P energy: -76.054
bonds (distance) P-C4' energy: -63.301
flat angles C4'-P-C4' energy: -77.186
flat angles P-C4'-P energy: -48.247
tors. eta vs tors. theta energy: -54.287
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -861.243084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.243084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.658839 (E_RNA)
where:
Base-Base interactions energy: -556.128
where: short stacking energy: -233.618
Base-Backbone interact. energy: 1.505
local terms energy: -312.035810
where:
bonds (distance) C4'-P energy: -58.723
bonds (distance) P-C4' energy: -66.448
flat angles C4'-P-C4' energy: -78.354
flat angles P-C4'-P energy: -37.990
tors. eta vs tors. theta energy: -70.520
Dist. restrs. and SS energy: 5.416 (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: 5
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -828.750115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.750115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.705173 (E_RNA)
where:
Base-Base interactions energy: -529.900
where: short stacking energy: -212.812
Base-Backbone interact. energy: -0.726
local terms energy: -302.079362
where:
bonds (distance) C4'-P energy: -61.755
bonds (distance) P-C4' energy: -62.986
flat angles C4'-P-C4' energy: -72.873
flat angles P-C4'-P energy: -40.695
tors. eta vs tors. theta energy: -63.772
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: 9, replica: 9
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -770.985727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.985727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.566354 (E_RNA)
where:
Base-Base interactions energy: -499.202
where: short stacking energy: -215.683
Base-Backbone interact. energy: 0.356
local terms energy: -275.719651
where:
bonds (distance) C4'-P energy: -54.599
bonds (distance) P-C4' energy: -62.200
flat angles C4'-P-C4' energy: -58.472
flat angles P-C4'-P energy: -44.672
tors. eta vs tors. theta energy: -55.778
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: 10, replica: 1
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -733.260819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.260819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.761723 (E_RNA)
where:
Base-Base interactions energy: -465.061
where: short stacking energy: -195.866
Base-Backbone interact. energy: 0.370
local terms energy: -277.070615
where:
bonds (distance) C4'-P energy: -62.068
bonds (distance) P-C4' energy: -59.753
flat angles C4'-P-C4' energy: -68.009
flat angles P-C4'-P energy: -30.799
tors. eta vs tors. theta energy: -56.441
Dist. restrs. and SS energy: 8.501 (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: 3
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1302.904477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.904477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.748987 (E_RNA)
where:
Base-Base interactions energy: -884.945
where: short stacking energy: -344.641
Base-Backbone interact. energy: -4.058
local terms energy: -417.746491
where:
bonds (distance) C4'-P energy: -78.187
bonds (distance) P-C4' energy: -79.232
flat angles C4'-P-C4' energy: -90.635
flat angles P-C4'-P energy: -59.573
tors. eta vs tors. theta energy: -110.119
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: 2, replica: 10
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1250.762918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.762918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.834837 (E_RNA)
where:
Base-Base interactions energy: -848.812
where: short stacking energy: -347.511
Base-Backbone interact. energy: -0.812
local terms energy: -405.209974
where:
bonds (distance) C4'-P energy: -75.456
bonds (distance) P-C4' energy: -78.969
flat angles C4'-P-C4' energy: -80.420
flat angles P-C4'-P energy: -54.910
tors. eta vs tors. theta energy: -115.455
Dist. restrs. and SS energy: 4.072 (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: 7
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1156.938141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.938141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.457052 (E_RNA)
where:
Base-Base interactions energy: -766.024
where: short stacking energy: -323.754
Base-Backbone interact. energy: -1.640
local terms energy: -393.793032
where:
bonds (distance) C4'-P energy: -81.311
bonds (distance) P-C4' energy: -79.918
flat angles C4'-P-C4' energy: -80.063
flat angles P-C4'-P energy: -43.282
tors. eta vs tors. theta energy: -109.218
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: 4, replica: 4
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1136.196998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.196998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.403675 (E_RNA)
where:
Base-Base interactions energy: -755.558
where: short stacking energy: -312.798
Base-Backbone interact. energy: -0.708
local terms energy: -384.137240
where:
bonds (distance) C4'-P energy: -72.031
bonds (distance) P-C4' energy: -73.842
flat angles C4'-P-C4' energy: -84.331
flat angles P-C4'-P energy: -58.175
tors. eta vs tors. theta energy: -95.758
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -969.062102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.062102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.254358 (E_RNA)
where:
Base-Base interactions energy: -628.898
where: short stacking energy: -244.891
Base-Backbone interact. energy: -1.303
local terms energy: -343.053469
where:
bonds (distance) C4'-P energy: -67.881
bonds (distance) P-C4' energy: -73.584
flat angles C4'-P-C4' energy: -67.877
flat angles P-C4'-P energy: -49.048
tors. eta vs tors. theta energy: -84.663
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: 6, replica: 6
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -930.451563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.451563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.468313 (E_RNA)
where:
Base-Base interactions energy: -612.177
where: short stacking energy: -234.142
Base-Backbone interact. energy: 2.761
local terms energy: -325.051585
where:
bonds (distance) C4'-P energy: -64.311
bonds (distance) P-C4' energy: -65.549
flat angles C4'-P-C4' energy: -73.610
flat angles P-C4'-P energy: -49.421
tors. eta vs tors. theta energy: -72.160
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: 115
Temperature: 1.200000
Total energy: -854.226841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.226841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.955348 (E_RNA)
where:
Base-Base interactions energy: -547.733
where: short stacking energy: -225.173
Base-Backbone interact. energy: -3.057
local terms energy: -309.166145
where:
bonds (distance) C4'-P energy: -63.728
bonds (distance) P-C4' energy: -68.931
flat angles C4'-P-C4' energy: -75.499
flat angles P-C4'-P energy: -38.989
tors. eta vs tors. theta energy: -62.018
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -794.112610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.112610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.417393 (E_RNA)
where:
Base-Base interactions energy: -493.883
where: short stacking energy: -219.768
Base-Backbone interact. energy: -2.989
local terms energy: -307.545481
where:
bonds (distance) C4'-P energy: -70.574
bonds (distance) P-C4' energy: -62.569
flat angles C4'-P-C4' energy: -76.613
flat angles P-C4'-P energy: -36.670
tors. eta vs tors. theta energy: -61.119
Dist. restrs. and SS energy: 10.305 (S_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: 115
Temperature: 1.300000
Total energy: -729.822030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.822030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.094337 (E_RNA)
where:
Base-Base interactions energy: -460.384
where: short stacking energy: -179.334
Base-Backbone interact. energy: -0.016
local terms energy: -278.694624
where:
bonds (distance) C4'-P energy: -70.698
bonds (distance) P-C4' energy: -62.461
flat angles C4'-P-C4' energy: -68.980
flat angles P-C4'-P energy: -38.572
tors. eta vs tors. theta energy: -37.984
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: 1
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -729.938890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.938890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.378265 (E_RNA)
where:
Base-Base interactions energy: -456.404
where: short stacking energy: -190.157
Base-Backbone interact. energy: 2.134
local terms energy: -278.107680
where:
bonds (distance) C4'-P energy: -61.660
bonds (distance) P-C4' energy: -73.392
flat angles C4'-P-C4' energy: -72.260
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -46.421
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1292.839238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.839238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.081580 (E_RNA)
where:
Base-Base interactions energy: -872.039
where: short stacking energy: -330.529
Base-Backbone interact. energy: -3.574
local terms energy: -421.469085
where:
bonds (distance) C4'-P energy: -81.535
bonds (distance) P-C4' energy: -84.022
flat angles C4'-P-C4' energy: -91.151
flat angles P-C4'-P energy: -59.365
tors. eta vs tors. theta energy: -105.396
Dist. restrs. and SS energy: 4.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1309.804648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.804648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.423107 (E_RNA)
where:
Base-Base interactions energy: -881.909
where: short stacking energy: -367.470
Base-Backbone interact. energy: -0.803
local terms energy: -431.711603
where:
bonds (distance) C4'-P energy: -77.162
bonds (distance) P-C4' energy: -78.417
flat angles C4'-P-C4' energy: -89.192
flat angles P-C4'-P energy: -64.680
tors. eta vs tors. theta energy: -122.261
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: 3, replica: 7
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1172.175467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.175467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.723899 (E_RNA)
where:
Base-Base interactions energy: -778.092
where: short stacking energy: -287.991
Base-Backbone interact. energy: -2.144
local terms energy: -396.488504
where:
bonds (distance) C4'-P energy: -78.959
bonds (distance) P-C4' energy: -77.515
flat angles C4'-P-C4' energy: -80.167
flat angles P-C4'-P energy: -63.666
tors. eta vs tors. theta energy: -96.181
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1118.338987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.338987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.262029 (E_RNA)
where:
Base-Base interactions energy: -751.941
where: short stacking energy: -282.213
Base-Backbone interact. energy: 0.187
local terms energy: -371.508084
where:
bonds (distance) C4'-P energy: -58.381
bonds (distance) P-C4' energy: -76.747
flat angles C4'-P-C4' energy: -80.508
flat angles P-C4'-P energy: -63.837
tors. eta vs tors. theta energy: -92.035
Dist. restrs. and SS energy: 4.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1007.209069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.209069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.851016 (E_RNA)
where:
Base-Base interactions energy: -656.309
where: short stacking energy: -274.967
Base-Backbone interact. energy: 3.274
local terms energy: -358.815956
where:
bonds (distance) C4'-P energy: -69.726
bonds (distance) P-C4' energy: -60.641
flat angles C4'-P-C4' energy: -80.280
flat angles P-C4'-P energy: -61.352
tors. eta vs tors. theta energy: -86.816
Dist. restrs. and SS energy: 4.642 (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: 6
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -901.767144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.767144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.837971 (E_RNA)
where:
Base-Base interactions energy: -582.312
where: short stacking energy: -244.501
Base-Backbone interact. energy: -2.045
local terms energy: -321.480670
where:
bonds (distance) C4'-P energy: -71.627
bonds (distance) P-C4' energy: -72.140
flat angles C4'-P-C4' energy: -81.502
flat angles P-C4'-P energy: -27.591
tors. eta vs tors. theta energy: -68.621
Dist. restrs. and SS energy: 4.071 (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: 5
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -839.485392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.485392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.495055 (E_RNA)
where:
Base-Base interactions energy: -533.573
where: short stacking energy: -221.505
Base-Backbone interact. energy: 1.004
local terms energy: -313.926898
where:
bonds (distance) C4'-P energy: -65.489
bonds (distance) P-C4' energy: -64.832
flat angles C4'-P-C4' energy: -66.199
flat angles P-C4'-P energy: -47.926
tors. eta vs tors. theta energy: -69.482
Dist. restrs. and SS energy: 7.010 (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: 116
Temperature: 1.250000
Total energy: -817.933731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.933731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.349528 (E_RNA)
where:
Base-Base interactions energy: -509.831
where: short stacking energy: -189.992
Base-Backbone interact. energy: -3.126
local terms energy: -309.392984
where:
bonds (distance) C4'-P energy: -64.358
bonds (distance) P-C4' energy: -73.766
flat angles C4'-P-C4' energy: -78.857
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -45.855
Dist. restrs. and SS energy: 4.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -765.603411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.603411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.190024 (E_RNA)
where:
Base-Base interactions energy: -490.477
where: short stacking energy: -196.576
Base-Backbone interact. energy: -0.962
local terms energy: -274.750412
where:
bonds (distance) C4'-P energy: -65.238
bonds (distance) P-C4' energy: -59.354
flat angles C4'-P-C4' energy: -77.689
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -52.862
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -740.651379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.651379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.533412 (E_RNA)
where:
Base-Base interactions energy: -448.896
where: short stacking energy: -176.232
Base-Backbone interact. energy: -0.585
local terms energy: -294.052031
where:
bonds (distance) C4'-P energy: -63.034
bonds (distance) P-C4' energy: -75.747
flat angles C4'-P-C4' energy: -75.035
flat angles P-C4'-P energy: -31.947
tors. eta vs tors. theta energy: -48.290
Dist. restrs. and SS energy: 2.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1302.204966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.204966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.208031 (E_RNA)
where:
Base-Base interactions energy: -881.160
where: short stacking energy: -339.353
Base-Backbone interact. energy: -3.464
local terms energy: -421.583571
where:
bonds (distance) C4'-P energy: -68.227
bonds (distance) P-C4' energy: -85.477
flat angles C4'-P-C4' energy: -89.842
flat angles P-C4'-P energy: -61.173
tors. eta vs tors. theta energy: -116.864
Dist. restrs. and SS energy: 4.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1250.291057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.291057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.433846 (E_RNA)
where:
Base-Base interactions energy: -847.165
where: short stacking energy: -355.742
Base-Backbone interact. energy: 1.994
local terms energy: -409.262387
where:
bonds (distance) C4'-P energy: -80.059
bonds (distance) P-C4' energy: -70.269
flat angles C4'-P-C4' energy: -80.885
flat angles P-C4'-P energy: -58.142
tors. eta vs tors. theta energy: -119.908
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: 7
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1187.039455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.039455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.432663 (E_RNA)
where:
Base-Base interactions energy: -787.338
where: short stacking energy: -315.338
Base-Backbone interact. energy: -0.861
local terms energy: -404.234084
where:
bonds (distance) C4'-P energy: -78.729
bonds (distance) P-C4' energy: -77.179
flat angles C4'-P-C4' energy: -86.227
flat angles P-C4'-P energy: -53.124
tors. eta vs tors. theta energy: -108.975
Dist. restrs. and SS energy: 5.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1155.368384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.368384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.695204 (E_RNA)
where:
Base-Base interactions energy: -770.989
where: short stacking energy: -315.407
Base-Backbone interact. energy: -3.146
local terms energy: -385.560371
where:
bonds (distance) C4'-P energy: -70.313
bonds (distance) P-C4' energy: -69.798
flat angles C4'-P-C4' energy: -82.296
flat angles P-C4'-P energy: -63.633
tors. eta vs tors. theta energy: -99.520
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -998.421488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.421488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.081897 (E_RNA)
where:
Base-Base interactions energy: -635.792
where: short stacking energy: -284.997
Base-Backbone interact. energy: -0.628
local terms energy: -367.661796
where:
bonds (distance) C4'-P energy: -74.863
bonds (distance) P-C4' energy: -67.845
flat angles C4'-P-C4' energy: -85.554
flat angles P-C4'-P energy: -51.446
tors. eta vs tors. theta energy: -87.954
Dist. restrs. and SS energy: 5.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -878.467181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.467181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.281699 (E_RNA)
where:
Base-Base interactions energy: -547.092
where: short stacking energy: -223.670
Base-Backbone interact. energy: 6.062
local terms energy: -346.251631
where:
bonds (distance) C4'-P energy: -64.715
bonds (distance) P-C4' energy: -70.249
flat angles C4'-P-C4' energy: -86.970
flat angles P-C4'-P energy: -54.757
tors. eta vs tors. theta energy: -69.562
Dist. restrs. and SS energy: 8.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -881.203028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.766670 (E_RNA)
where:
Base-Base interactions energy: -586.655
where: short stacking energy: -236.143
Base-Backbone interact. energy: 0.816
local terms energy: -302.927353
where:
bonds (distance) C4'-P energy: -55.198
bonds (distance) P-C4' energy: -61.965
flat angles C4'-P-C4' energy: -73.153
flat angles P-C4'-P energy: -50.456
tors. eta vs tors. theta energy: -62.155
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: 8, replica: 1
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -804.199650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.199650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.329793 (E_RNA)
where:
Base-Base interactions energy: -515.763
where: short stacking energy: -205.763
Base-Backbone interact. energy: 0.159
local terms energy: -289.726197
where:
bonds (distance) C4'-P energy: -57.191
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -73.768
flat angles P-C4'-P energy: -50.409
tors. eta vs tors. theta energy: -51.885
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -819.505498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.505498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.469627 (E_RNA)
where:
Base-Base interactions energy: -507.785
where: short stacking energy: -212.337
Base-Backbone interact. energy: -0.941
local terms energy: -320.742963
where:
bonds (distance) C4'-P energy: -58.949
bonds (distance) P-C4' energy: -80.915
flat angles C4'-P-C4' energy: -79.191
flat angles P-C4'-P energy: -35.967
tors. eta vs tors. theta energy: -65.721
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: 9
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -748.605645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.605645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.842583 (E_RNA)
where:
Base-Base interactions energy: -477.635
where: short stacking energy: -175.086
Base-Backbone interact. energy: -0.510
local terms energy: -274.697588
where:
bonds (distance) C4'-P energy: -60.118
bonds (distance) P-C4' energy: -55.705
flat angles C4'-P-C4' energy: -73.599
flat angles P-C4'-P energy: -40.329
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1303.043888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.160299 (E_RNA)
where:
Base-Base interactions energy: -883.454
where: short stacking energy: -340.173
Base-Backbone interact. energy: -4.415
local terms energy: -419.291690
where:
bonds (distance) C4'-P energy: -81.605
bonds (distance) P-C4' energy: -82.041
flat angles C4'-P-C4' energy: -85.934
flat angles P-C4'-P energy: -56.623
tors. eta vs tors. theta energy: -113.089
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: 2, replica: 10
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1246.855504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.855504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.161602 (E_RNA)
where:
Base-Base interactions energy: -847.641
where: short stacking energy: -338.735
Base-Backbone interact. energy: -0.177
local terms energy: -402.343173
where:
bonds (distance) C4'-P energy: -81.625
bonds (distance) P-C4' energy: -69.693
flat angles C4'-P-C4' energy: -81.648
flat angles P-C4'-P energy: -52.894
tors. eta vs tors. theta energy: -116.482
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: 3, replica: 7
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1199.560281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.560281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.783454 (E_RNA)
where:
Base-Base interactions energy: -810.052
where: short stacking energy: -335.552
Base-Backbone interact. energy: -1.001
local terms energy: -392.731191
where:
bonds (distance) C4'-P energy: -77.761
bonds (distance) P-C4' energy: -65.613
flat angles C4'-P-C4' energy: -86.925
flat angles P-C4'-P energy: -49.704
tors. eta vs tors. theta energy: -112.728
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: 4, replica: 4
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1168.505620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.505620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.101925 (E_RNA)
where:
Base-Base interactions energy: -764.993
where: short stacking energy: -292.618
Base-Backbone interact. energy: -1.148
local terms energy: -405.960910
where:
bonds (distance) C4'-P energy: -72.094
bonds (distance) P-C4' energy: -85.151
flat angles C4'-P-C4' energy: -91.250
flat angles P-C4'-P energy: -51.578
tors. eta vs tors. theta energy: -105.888
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -985.906891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.906891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.775253 (E_RNA)
where:
Base-Base interactions energy: -659.761
where: short stacking energy: -276.106
Base-Backbone interact. energy: 0.137
local terms energy: -332.151120
where:
bonds (distance) C4'-P energy: -61.712
bonds (distance) P-C4' energy: -68.381
flat angles C4'-P-C4' energy: -80.353
flat angles P-C4'-P energy: -42.245
tors. eta vs tors. theta energy: -79.460
Dist. restrs. and SS energy: 5.868 (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: 5
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -900.633690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.633690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.871722 (E_RNA)
where:
Base-Base interactions energy: -560.340
where: short stacking energy: -223.954
Base-Backbone interact. energy: -2.032
local terms energy: -347.499965
where:
bonds (distance) C4'-P energy: -66.924
bonds (distance) P-C4' energy: -72.095
flat angles C4'-P-C4' energy: -81.088
flat angles P-C4'-P energy: -55.541
tors. eta vs tors. theta energy: -71.851
Dist. restrs. and SS energy: 9.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -854.301511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.913716 (E_RNA)
where:
Base-Base interactions energy: -555.601
where: short stacking energy: -212.566
Base-Backbone interact. energy: 1.058
local terms energy: -303.370203
where:
bonds (distance) C4'-P energy: -65.204
bonds (distance) P-C4' energy: -71.774
flat angles C4'-P-C4' energy: -60.268
flat angles P-C4'-P energy: -39.728
tors. eta vs tors. theta energy: -66.397
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -798.845587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.014243 (E_RNA)
where:
Base-Base interactions energy: -508.738
where: short stacking energy: -205.171
Base-Backbone interact. energy: 0.021
local terms energy: -292.296950
where:
bonds (distance) C4'-P energy: -66.287
bonds (distance) P-C4' energy: -61.686
flat angles C4'-P-C4' energy: -66.517
flat angles P-C4'-P energy: -52.073
tors. eta vs tors. theta energy: -45.734
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -839.744981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.744981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.489198 (E_RNA)
where:
Base-Base interactions energy: -539.044
where: short stacking energy: -211.773
Base-Backbone interact. energy: -1.140
local terms energy: -303.305436
where:
bonds (distance) C4'-P energy: -63.654
bonds (distance) P-C4' energy: -70.331
flat angles C4'-P-C4' energy: -70.371
flat angles P-C4'-P energy: -47.719
tors. eta vs tors. theta energy: -51.231
Dist. restrs. and SS energy: 3.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -721.753647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.753647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.980779 (E_RNA)
where:
Base-Base interactions energy: -478.033
where: short stacking energy: -184.913
Base-Backbone interact. energy: 0.041
local terms energy: -254.988857
where:
bonds (distance) C4'-P energy: -73.870
bonds (distance) P-C4' energy: -57.831
flat angles C4'-P-C4' energy: -52.614
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -54.396
Dist. restrs. and SS energy: 11.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1283.490373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.490373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.370705 (E_RNA)
where:
Base-Base interactions energy: -875.645
where: short stacking energy: -324.497
Base-Backbone interact. energy: 1.380
local terms energy: -413.105251
where:
bonds (distance) C4'-P energy: -71.958
bonds (distance) P-C4' energy: -80.693
flat angles C4'-P-C4' energy: -89.041
flat angles P-C4'-P energy: -59.801
tors. eta vs tors. theta energy: -111.611
Dist. restrs. and SS energy: 3.880 (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: 10
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1283.938528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.938528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.105754 (E_RNA)
where:
Base-Base interactions energy: -877.561
where: short stacking energy: -343.556
Base-Backbone interact. energy: 1.118
local terms energy: -412.662679
where:
bonds (distance) C4'-P energy: -78.904
bonds (distance) P-C4' energy: -72.750
flat angles C4'-P-C4' energy: -81.749
flat angles P-C4'-P energy: -62.397
tors. eta vs tors. theta energy: -116.863
Dist. restrs. and SS energy: 5.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1153.233751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.233751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.883320 (E_RNA)
where:
Base-Base interactions energy: -776.278
where: short stacking energy: -326.971
Base-Backbone interact. energy: -0.640
local terms energy: -380.965465
where:
bonds (distance) C4'-P energy: -75.646
bonds (distance) P-C4' energy: -66.017
flat angles C4'-P-C4' energy: -87.456
flat angles P-C4'-P energy: -53.302
tors. eta vs tors. theta energy: -98.545
Dist. restrs. and SS energy: 4.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1157.410269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.410269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.165308 (E_RNA)
where:
Base-Base interactions energy: -790.411
where: short stacking energy: -292.316
Base-Backbone interact. energy: 3.736
local terms energy: -375.490122
where:
bonds (distance) C4'-P energy: -74.602
bonds (distance) P-C4' energy: -81.352
flat angles C4'-P-C4' energy: -79.806
flat angles P-C4'-P energy: -48.868
tors. eta vs tors. theta energy: -90.861
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: 5, replica: 2
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1034.990396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.990396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.161618 (E_RNA)
where:
Base-Base interactions energy: -677.406
where: short stacking energy: -310.644
Base-Backbone interact. energy: -1.067
local terms energy: -361.689217
where:
bonds (distance) C4'-P energy: -51.888
bonds (distance) P-C4' energy: -80.750
flat angles C4'-P-C4' energy: -78.377
flat angles P-C4'-P energy: -57.563
tors. eta vs tors. theta energy: -93.111
Dist. restrs. and SS energy: 5.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -921.354371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.354371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.478606 (E_RNA)
where:
Base-Base interactions energy: -605.474
where: short stacking energy: -250.864
Base-Backbone interact. energy: -0.447
local terms energy: -319.557598
where:
bonds (distance) C4'-P energy: -55.269
bonds (distance) P-C4' energy: -75.271
flat angles C4'-P-C4' energy: -73.038
flat angles P-C4'-P energy: -37.992
tors. eta vs tors. theta energy: -77.988
Dist. restrs. and SS energy: 4.124 (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: 5
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -877.629507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.629507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.630210 (E_RNA)
where:
Base-Base interactions energy: -558.197
where: short stacking energy: -227.315
Base-Backbone interact. energy: -2.526
local terms energy: -320.907917
where:
bonds (distance) C4'-P energy: -63.723
bonds (distance) P-C4' energy: -79.797
flat angles C4'-P-C4' energy: -59.035
flat angles P-C4'-P energy: -51.856
tors. eta vs tors. theta energy: -66.497
Dist. restrs. and SS energy: 4.001 (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: 8
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -838.704519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.704519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.548607 (E_RNA)
where:
Base-Base interactions energy: -533.614
where: short stacking energy: -219.613
Base-Backbone interact. energy: -1.814
local terms energy: -309.119916
where:
bonds (distance) C4'-P energy: -61.485
bonds (distance) P-C4' energy: -72.536
flat angles C4'-P-C4' energy: -74.083
flat angles P-C4'-P energy: -38.030
tors. eta vs tors. theta energy: -62.986
Dist. restrs. and SS energy: 5.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -750.673199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.673199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.851545 (E_RNA)
where:
Base-Base interactions energy: -494.558
where: short stacking energy: -214.520
Base-Backbone interact. energy: -1.550
local terms energy: -255.743907
where:
bonds (distance) C4'-P energy: -57.727
bonds (distance) P-C4' energy: -64.773
flat angles C4'-P-C4' energy: -54.741
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -57.668
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: 10, replica: 9
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -766.749948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.749948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.157644 (E_RNA)
where:
Base-Base interactions energy: -491.570
where: short stacking energy: -191.738
Base-Backbone interact. energy: -2.403
local terms energy: -281.184170
where:
bonds (distance) C4'-P energy: -60.170
bonds (distance) P-C4' energy: -64.301
flat angles C4'-P-C4' energy: -75.445
flat angles P-C4'-P energy: -34.961
tors. eta vs tors. theta energy: -46.308
Dist. restrs. and SS energy: 8.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1286.454960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.454960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.450037 (E_RNA)
where:
Base-Base interactions energy: -876.201
where: short stacking energy: -324.701
Base-Backbone interact. energy: -0.437
local terms energy: -413.811863
where:
bonds (distance) C4'-P energy: -73.170
bonds (distance) P-C4' energy: -86.356
flat angles C4'-P-C4' energy: -86.136
flat angles P-C4'-P energy: -61.061
tors. eta vs tors. theta energy: -107.089
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1268.374712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.374712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.569424 (E_RNA)
where:
Base-Base interactions energy: -855.512
where: short stacking energy: -365.027
Base-Backbone interact. energy: -2.444
local terms energy: -414.613108
where:
bonds (distance) C4'-P energy: -78.318
bonds (distance) P-C4' energy: -80.230
flat angles C4'-P-C4' energy: -94.036
flat angles P-C4'-P energy: -48.117
tors. eta vs tors. theta energy: -113.912
Dist. restrs. and SS energy: 4.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1173.183302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.183302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.078897 (E_RNA)
where:
Base-Base interactions energy: -804.236
where: short stacking energy: -304.324
Base-Backbone interact. energy: -1.526
local terms energy: -372.317186
where:
bonds (distance) C4'-P energy: -63.824
bonds (distance) P-C4' energy: -73.350
flat angles C4'-P-C4' energy: -82.001
flat angles P-C4'-P energy: -52.497
tors. eta vs tors. theta energy: -100.645
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1111.215415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.215415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.043482 (E_RNA)
where:
Base-Base interactions energy: -749.995
where: short stacking energy: -304.563
Base-Backbone interact. energy: -0.583
local terms energy: -364.465905
where:
bonds (distance) C4'-P energy: -68.861
bonds (distance) P-C4' energy: -76.328
flat angles C4'-P-C4' energy: -61.577
flat angles P-C4'-P energy: -58.990
tors. eta vs tors. theta energy: -98.710
Dist. restrs. and SS energy: 3.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1014.289731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.289731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.446816 (E_RNA)
where:
Base-Base interactions energy: -638.712
where: short stacking energy: -263.421
Base-Backbone interact. energy: 0.530
local terms energy: -381.265240
where:
bonds (distance) C4'-P energy: -71.498
bonds (distance) P-C4' energy: -73.009
flat angles C4'-P-C4' energy: -87.779
flat angles P-C4'-P energy: -62.601
tors. eta vs tors. theta energy: -86.378
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -950.142650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.142650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.287884 (E_RNA)
where:
Base-Base interactions energy: -630.226
where: short stacking energy: -252.167
Base-Backbone interact. energy: 0.334
local terms energy: -325.396715
where:
bonds (distance) C4'-P energy: -68.627
bonds (distance) P-C4' energy: -75.426
flat angles C4'-P-C4' energy: -69.940
flat angles P-C4'-P energy: -37.508
tors. eta vs tors. theta energy: -73.895
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: 5
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -893.303538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.303538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.303217 (E_RNA)
where:
Base-Base interactions energy: -574.175
where: short stacking energy: -232.408
Base-Backbone interact. energy: 2.899
local terms energy: -327.027789
where:
bonds (distance) C4'-P energy: -74.031
bonds (distance) P-C4' energy: -73.002
flat angles C4'-P-C4' energy: -76.958
flat angles P-C4'-P energy: -40.410
tors. eta vs tors. theta energy: -62.626
Dist. restrs. and SS energy: 5.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -836.591269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.591269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.084160 (E_RNA)
where:
Base-Base interactions energy: -533.164
where: short stacking energy: -237.514
Base-Backbone interact. energy: 0.390
local terms energy: -308.310396
where:
bonds (distance) C4'-P energy: -65.503
bonds (distance) P-C4' energy: -62.930
flat angles C4'-P-C4' energy: -75.098
flat angles P-C4'-P energy: -46.118
tors. eta vs tors. theta energy: -58.660
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: 9
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -771.877435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.877435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.164657 (E_RNA)
where:
Base-Base interactions energy: -483.678
where: short stacking energy: -197.674
Base-Backbone interact. energy: 1.466
local terms energy: -297.953624
where:
bonds (distance) C4'-P energy: -55.822
bonds (distance) P-C4' energy: -65.098
flat angles C4'-P-C4' energy: -62.913
flat angles P-C4'-P energy: -57.847
tors. eta vs tors. theta energy: -56.273
Dist. restrs. and SS energy: 8.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -703.189753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.189753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.177460 (E_RNA)
where:
Base-Base interactions energy: -452.192
where: short stacking energy: -169.694
Base-Backbone interact. energy: 0.988
local terms energy: -252.973088
where:
bonds (distance) C4'-P energy: -53.641
bonds (distance) P-C4' energy: -57.651
flat angles C4'-P-C4' energy: -70.428
flat angles P-C4'-P energy: -30.397
tors. eta vs tors. theta energy: -40.856
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: 1, replica: 3
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1306.877352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.877352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.296427 (E_RNA)
where:
Base-Base interactions energy: -884.977
where: short stacking energy: -335.006
Base-Backbone interact. energy: -2.180
local terms energy: -423.139833
where:
bonds (distance) C4'-P energy: -82.986
bonds (distance) P-C4' energy: -79.945
flat angles C4'-P-C4' energy: -86.313
flat angles P-C4'-P energy: -61.787
tors. eta vs tors. theta energy: -112.109
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: 10
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1270.019613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.019613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.372214 (E_RNA)
where:
Base-Base interactions energy: -872.230
where: short stacking energy: -338.457
Base-Backbone interact. energy: 0.026
local terms energy: -401.167261
where:
bonds (distance) C4'-P energy: -72.587
bonds (distance) P-C4' energy: -78.889
flat angles C4'-P-C4' energy: -81.047
flat angles P-C4'-P energy: -55.580
tors. eta vs tors. theta energy: -113.064
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1176.756107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.756107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.378124 (E_RNA)
where:
Base-Base interactions energy: -805.464
where: short stacking energy: -312.829
Base-Backbone interact. energy: -0.448
local terms energy: -374.466559
where:
bonds (distance) C4'-P energy: -74.692
bonds (distance) P-C4' energy: -74.841
flat angles C4'-P-C4' energy: -81.899
flat angles P-C4'-P energy: -49.113
tors. eta vs tors. theta energy: -93.922
Dist. restrs. and SS energy: 3.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1123.122358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.122358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.805875 (E_RNA)
where:
Base-Base interactions energy: -748.395
where: short stacking energy: -297.287
Base-Backbone interact. energy: 0.401
local terms energy: -378.811807
where:
bonds (distance) C4'-P energy: -80.399
bonds (distance) P-C4' energy: -57.171
flat angles C4'-P-C4' energy: -92.707
flat angles P-C4'-P energy: -51.270
tors. eta vs tors. theta energy: -97.263
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: 5, replica: 2
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -999.194809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.194809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.506542 (E_RNA)
where:
Base-Base interactions energy: -637.299
where: short stacking energy: -288.353
Base-Backbone interact. energy: 0.213
local terms energy: -366.420374
where:
bonds (distance) C4'-P energy: -66.605
bonds (distance) P-C4' energy: -77.877
flat angles C4'-P-C4' energy: -84.606
flat angles P-C4'-P energy: -49.193
tors. eta vs tors. theta energy: -88.139
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -953.518860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.518860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.669096 (E_RNA)
where:
Base-Base interactions energy: -611.918
where: short stacking energy: -243.852
Base-Backbone interact. energy: -0.137
local terms energy: -347.613948
where:
bonds (distance) C4'-P energy: -79.377
bonds (distance) P-C4' energy: -67.318
flat angles C4'-P-C4' energy: -89.121
flat angles P-C4'-P energy: -41.744
tors. eta vs tors. theta energy: -70.054
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -876.264042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.264042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.650657 (E_RNA)
where:
Base-Base interactions energy: -558.055
where: short stacking energy: -236.531
Base-Backbone interact. energy: 0.874
local terms energy: -323.469473
where:
bonds (distance) C4'-P energy: -72.202
bonds (distance) P-C4' energy: -71.774
flat angles C4'-P-C4' energy: -70.905
flat angles P-C4'-P energy: -44.747
tors. eta vs tors. theta energy: -63.841
Dist. restrs. and SS energy: 4.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -827.044088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.044088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.788315 (E_RNA)
where:
Base-Base interactions energy: -544.650
where: short stacking energy: -208.360
Base-Backbone interact. energy: -1.823
local terms energy: -286.315469
where:
bonds (distance) C4'-P energy: -58.763
bonds (distance) P-C4' energy: -47.757
flat angles C4'-P-C4' energy: -59.010
flat angles P-C4'-P energy: -55.736
tors. eta vs tors. theta energy: -65.050
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: 8
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -794.106172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.106172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.544967 (E_RNA)
where:
Base-Base interactions energy: -504.993
where: short stacking energy: -197.148
Base-Backbone interact. energy: -1.417
local terms energy: -292.135493
where:
bonds (distance) C4'-P energy: -71.986
bonds (distance) P-C4' energy: -61.369
flat angles C4'-P-C4' energy: -62.780
flat angles P-C4'-P energy: -46.092
tors. eta vs tors. theta energy: -49.909
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: 10, replica: 1
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -617.240299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.240299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.793671 (E_RNA)
where:
Base-Base interactions energy: -388.443
where: short stacking energy: -165.771
Base-Backbone interact. energy: -3.242
local terms energy: -234.108070
where:
bonds (distance) C4'-P energy: -64.796
bonds (distance) P-C4' energy: -52.143
flat angles C4'-P-C4' energy: -60.902
flat angles P-C4'-P energy: -33.239
tors. eta vs tors. theta energy: -23.027
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: 1, replica: 3
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1312.788388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.788388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.073786 (E_RNA)
where:
Base-Base interactions energy: -921.278
where: short stacking energy: -343.549
Base-Backbone interact. energy: -0.720
local terms energy: -395.075947
where:
bonds (distance) C4'-P energy: -76.221
bonds (distance) P-C4' energy: -84.895
flat angles C4'-P-C4' energy: -72.361
flat angles P-C4'-P energy: -52.629
tors. eta vs tors. theta energy: -108.969
Dist. restrs. and SS energy: 4.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1253.960847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.960847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.484502 (E_RNA)
where:
Base-Base interactions energy: -863.596
where: short stacking energy: -338.686
Base-Backbone interact. energy: -1.856
local terms energy: -394.032380
where:
bonds (distance) C4'-P energy: -65.583
bonds (distance) P-C4' energy: -81.975
flat angles C4'-P-C4' energy: -79.881
flat angles P-C4'-P energy: -57.776
tors. eta vs tors. theta energy: -108.818
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1193.671502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.671502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.524905 (E_RNA)
where:
Base-Base interactions energy: -809.356
where: short stacking energy: -332.588
Base-Backbone interact. energy: 0.916
local terms energy: -390.084297
where:
bonds (distance) C4'-P energy: -70.404
bonds (distance) P-C4' energy: -69.888
flat angles C4'-P-C4' energy: -81.899
flat angles P-C4'-P energy: -55.942
tors. eta vs tors. theta energy: -111.952
Dist. restrs. and SS energy: 4.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1149.850905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.850905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.383971 (E_RNA)
where:
Base-Base interactions energy: -779.557
where: short stacking energy: -317.031
Base-Backbone interact. energy: 0.929
local terms energy: -374.755985
where:
bonds (distance) C4'-P energy: -74.426
bonds (distance) P-C4' energy: -69.611
flat angles C4'-P-C4' energy: -77.868
flat angles P-C4'-P energy: -59.010
tors. eta vs tors. theta energy: -93.841
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: 2
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -978.408496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.408496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.605289 (E_RNA)
where:
Base-Base interactions energy: -627.336
where: short stacking energy: -258.242
Base-Backbone interact. energy: -1.193
local terms energy: -355.075458
where:
bonds (distance) C4'-P energy: -63.557
bonds (distance) P-C4' energy: -75.570
flat angles C4'-P-C4' energy: -74.008
flat angles P-C4'-P energy: -62.322
tors. eta vs tors. theta energy: -79.618
Dist. restrs. and SS energy: 5.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -989.616121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.616121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.237359 (E_RNA)
where:
Base-Base interactions energy: -640.919
where: short stacking energy: -261.116
Base-Backbone interact. energy: 0.112
local terms energy: -353.429859
where:
bonds (distance) C4'-P energy: -75.399
bonds (distance) P-C4' energy: -63.354
flat angles C4'-P-C4' energy: -78.402
flat angles P-C4'-P energy: -50.056
tors. eta vs tors. theta energy: -86.218
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -865.129933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.608365 (E_RNA)
where:
Base-Base interactions energy: -568.121
where: short stacking energy: -251.842
Base-Backbone interact. energy: -2.911
local terms energy: -304.576498
where:
bonds (distance) C4'-P energy: -51.650
bonds (distance) P-C4' energy: -66.349
flat angles C4'-P-C4' energy: -74.030
flat angles P-C4'-P energy: -47.137
tors. eta vs tors. theta energy: -65.410
Dist. restrs. and SS energy: 10.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -830.494591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.494591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.258756 (E_RNA)
where:
Base-Base interactions energy: -542.785
where: short stacking energy: -207.449
Base-Backbone interact. energy: 1.881
local terms energy: -294.354791
where:
bonds (distance) C4'-P energy: -52.227
bonds (distance) P-C4' energy: -63.277
flat angles C4'-P-C4' energy: -65.908
flat angles P-C4'-P energy: -49.033
tors. eta vs tors. theta energy: -63.910
Dist. restrs. and SS energy: 4.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -754.482234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.482234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.983330 (E_RNA)
where:
Base-Base interactions energy: -473.838
where: short stacking energy: -177.415
Base-Backbone interact. energy: -0.627
local terms energy: -284.518783
where:
bonds (distance) C4'-P energy: -64.310
bonds (distance) P-C4' energy: -69.269
flat angles C4'-P-C4' energy: -66.632
flat angles P-C4'-P energy: -43.849
tors. eta vs tors. theta energy: -40.459
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: 10, replica: 1
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -684.785377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.785377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.542898 (E_RNA)
where:
Base-Base interactions energy: -411.577
where: short stacking energy: -159.190
Base-Backbone interact. energy: -0.260
local terms energy: -283.705189
where:
bonds (distance) C4'-P energy: -69.280
bonds (distance) P-C4' energy: -66.456
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -50.753
tors. eta vs tors. theta energy: -34.554
Dist. restrs. and SS energy: 10.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1284.814740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.814740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.728034 (E_RNA)
where:
Base-Base interactions energy: -869.908
where: short stacking energy: -313.373
Base-Backbone interact. energy: 3.987
local terms energy: -422.807140
where:
bonds (distance) C4'-P energy: -76.307
bonds (distance) P-C4' energy: -89.891
flat angles C4'-P-C4' energy: -91.246
flat angles P-C4'-P energy: -54.989
tors. eta vs tors. theta energy: -110.375
Dist. restrs. and SS energy: 3.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1270.665212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.665212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.285960 (E_RNA)
where:
Base-Base interactions energy: -854.141
where: short stacking energy: -341.329
Base-Backbone interact. energy: -2.535
local terms energy: -417.610410
where:
bonds (distance) C4'-P energy: -67.082
bonds (distance) P-C4' energy: -81.746
flat angles C4'-P-C4' energy: -93.089
flat angles P-C4'-P energy: -55.143
tors. eta vs tors. theta energy: -120.550
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: 3, replica: 4
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1189.390278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.390278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.822267 (E_RNA)
where:
Base-Base interactions energy: -790.561
where: short stacking energy: -312.557
Base-Backbone interact. energy: 1.379
local terms energy: -404.640362
where:
bonds (distance) C4'-P energy: -86.501
bonds (distance) P-C4' energy: -69.074
flat angles C4'-P-C4' energy: -81.001
flat angles P-C4'-P energy: -60.899
tors. eta vs tors. theta energy: -107.166
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -1126.385024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.385024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.227156 (E_RNA)
where:
Base-Base interactions energy: -771.406
where: short stacking energy: -307.986
Base-Backbone interact. energy: -0.090
local terms energy: -358.731661
where:
bonds (distance) C4'-P energy: -64.202
bonds (distance) P-C4' energy: -75.484
flat angles C4'-P-C4' energy: -73.092
flat angles P-C4'-P energy: -48.925
tors. eta vs tors. theta energy: -97.029
Dist. restrs. and SS energy: 3.842 (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: 123
Temperature: 1.100000
Total energy: -971.133729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.133729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.085062 (E_RNA)
where:
Base-Base interactions energy: -613.305
where: short stacking energy: -266.965
Base-Backbone interact. energy: 1.360
local terms energy: -363.139362
where:
bonds (distance) C4'-P energy: -63.618
bonds (distance) P-C4' energy: -65.430
flat angles C4'-P-C4' energy: -85.931
flat angles P-C4'-P energy: -58.495
tors. eta vs tors. theta energy: -89.665
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -953.739563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.739563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.597869 (E_RNA)
where:
Base-Base interactions energy: -596.833
where: short stacking energy: -246.405
Base-Backbone interact. energy: 1.947
local terms energy: -362.712036
where:
bonds (distance) C4'-P energy: -75.954
bonds (distance) P-C4' energy: -74.438
flat angles C4'-P-C4' energy: -79.559
flat angles P-C4'-P energy: -50.392
tors. eta vs tors. theta energy: -82.369
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: 7, replica: 9
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -858.555959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.555959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.265784 (E_RNA)
where:
Base-Base interactions energy: -541.858
where: short stacking energy: -212.418
Base-Backbone interact. energy: -0.325
local terms energy: -321.083076
where:
bonds (distance) C4'-P energy: -75.503
bonds (distance) P-C4' energy: -75.287
flat angles C4'-P-C4' energy: -65.008
flat angles P-C4'-P energy: -49.890
tors. eta vs tors. theta energy: -55.396
Dist. restrs. and SS energy: 4.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -833.603182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.603182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.931204 (E_RNA)
where:
Base-Base interactions energy: -530.477
where: short stacking energy: -212.418
Base-Backbone interact. energy: 0.916
local terms energy: -308.370008
where:
bonds (distance) C4'-P energy: -50.813
bonds (distance) P-C4' energy: -78.629
flat angles C4'-P-C4' energy: -63.051
flat angles P-C4'-P energy: -54.783
tors. eta vs tors. theta energy: -61.093
Dist. restrs. and SS energy: 4.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -797.772162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.772162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.223701 (E_RNA)
where:
Base-Base interactions energy: -516.503
where: short stacking energy: -215.770
Base-Backbone interact. energy: 4.924
local terms energy: -292.644404
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -64.220
flat angles C4'-P-C4' energy: -72.878
flat angles P-C4'-P energy: -40.635
tors. eta vs tors. theta energy: -50.963
Dist. restrs. and SS energy: 6.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -687.941372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.941372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.833120 (E_RNA)
where:
Base-Base interactions energy: -449.960
where: short stacking energy: -192.407
Base-Backbone interact. energy: 4.007
local terms energy: -249.879816
where:
bonds (distance) C4'-P energy: -52.373
bonds (distance) P-C4' energy: -63.921
flat angles C4'-P-C4' energy: -58.946
flat angles P-C4'-P energy: -32.528
tors. eta vs tors. theta energy: -42.111
Dist. restrs. and SS energy: 7.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1332.250994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.250994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.021540 (E_RNA)
where:
Base-Base interactions energy: -907.752
where: short stacking energy: -384.253
Base-Backbone interact. energy: 0.026
local terms energy: -429.295511
where:
bonds (distance) C4'-P energy: -75.282
bonds (distance) P-C4' energy: -78.031
flat angles C4'-P-C4' energy: -98.365
flat angles P-C4'-P energy: -52.990
tors. eta vs tors. theta energy: -124.627
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: 2, replica: 3
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1266.136462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.136462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.721618 (E_RNA)
where:
Base-Base interactions energy: -857.075
where: short stacking energy: -324.787
Base-Backbone interact. energy: -1.532
local terms energy: -411.114852
where:
bonds (distance) C4'-P energy: -75.501
bonds (distance) P-C4' energy: -82.349
flat angles C4'-P-C4' energy: -85.999
flat angles P-C4'-P energy: -53.642
tors. eta vs tors. theta energy: -113.623
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1199.420571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.420571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.448336 (E_RNA)
where:
Base-Base interactions energy: -791.171
where: short stacking energy: -328.779
Base-Backbone interact. energy: -2.374
local terms energy: -409.903643
where:
bonds (distance) C4'-P energy: -74.426
bonds (distance) P-C4' energy: -78.289
flat angles C4'-P-C4' energy: -85.263
flat angles P-C4'-P energy: -62.786
tors. eta vs tors. theta energy: -109.139
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1117.298568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.298568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.240183 (E_RNA)
where:
Base-Base interactions energy: -767.844
where: short stacking energy: -317.478
Base-Backbone interact. energy: -0.681
local terms energy: -353.715082
where:
bonds (distance) C4'-P energy: -53.780
bonds (distance) P-C4' energy: -73.452
flat angles C4'-P-C4' energy: -73.634
flat angles P-C4'-P energy: -54.026
tors. eta vs tors. theta energy: -98.822
Dist. restrs. and SS energy: 4.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -978.462807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.462807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.452672 (E_RNA)
where:
Base-Base interactions energy: -639.217
where: short stacking energy: -254.960
Base-Backbone interact. energy: 0.619
local terms energy: -345.854156
where:
bonds (distance) C4'-P energy: -74.644
bonds (distance) P-C4' energy: -77.535
flat angles C4'-P-C4' energy: -76.516
flat angles P-C4'-P energy: -38.098
tors. eta vs tors. theta energy: -79.061
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: 6, replica: 2
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -941.480325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.480325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.477556 (E_RNA)
where:
Base-Base interactions energy: -599.925
where: short stacking energy: -263.342
Base-Backbone interact. energy: -0.278
local terms energy: -346.274439
where:
bonds (distance) C4'-P energy: -71.286
bonds (distance) P-C4' energy: -69.950
flat angles C4'-P-C4' energy: -75.263
flat angles P-C4'-P energy: -41.723
tors. eta vs tors. theta energy: -88.052
Dist. restrs. and SS energy: 4.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -841.525258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.525258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.445973 (E_RNA)
where:
Base-Base interactions energy: -534.888
where: short stacking energy: -219.099
Base-Backbone interact. energy: -0.197
local terms energy: -307.360965
where:
bonds (distance) C4'-P energy: -73.318
bonds (distance) P-C4' energy: -62.665
flat angles C4'-P-C4' energy: -66.872
flat angles P-C4'-P energy: -45.802
tors. eta vs tors. theta energy: -58.705
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -846.087390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.087390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.520297 (E_RNA)
where:
Base-Base interactions energy: -523.657
where: short stacking energy: -220.549
Base-Backbone interact. energy: -1.311
local terms energy: -325.552444
where:
bonds (distance) C4'-P energy: -58.789
bonds (distance) P-C4' energy: -72.309
flat angles C4'-P-C4' energy: -78.405
flat angles P-C4'-P energy: -47.633
tors. eta vs tors. theta energy: -68.417
Dist. restrs. and SS energy: 4.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -745.680826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.680826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.081590 (E_RNA)
where:
Base-Base interactions energy: -467.822
where: short stacking energy: -188.371
Base-Backbone interact. energy: -0.869
local terms energy: -284.390606
where:
bonds (distance) C4'-P energy: -60.535
bonds (distance) P-C4' energy: -68.303
flat angles C4'-P-C4' energy: -66.022
flat angles P-C4'-P energy: -41.567
tors. eta vs tors. theta energy: -47.965
Dist. restrs. and SS energy: 7.401 (S_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: 124
Temperature: 1.350000
Total energy: -708.000069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.000069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.737994 (E_RNA)
where:
Base-Base interactions energy: -440.439
where: short stacking energy: -182.848
Base-Backbone interact. energy: -0.156
local terms energy: -274.143020
where:
bonds (distance) C4'-P energy: -67.198
bonds (distance) P-C4' energy: -62.952
flat angles C4'-P-C4' energy: -53.958
flat angles P-C4'-P energy: -41.378
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1318.540221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.540221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.887670 (E_RNA)
where:
Base-Base interactions energy: -900.981
where: short stacking energy: -366.340
Base-Backbone interact. energy: -1.694
local terms energy: -420.213433
where:
bonds (distance) C4'-P energy: -63.838
bonds (distance) P-C4' energy: -81.614
flat angles C4'-P-C4' energy: -80.533
flat angles P-C4'-P energy: -73.109
tors. eta vs tors. theta energy: -121.120
Dist. restrs. and SS energy: 4.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1270.440014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.440014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.054904 (E_RNA)
where:
Base-Base interactions energy: -867.465
where: short stacking energy: -322.934
Base-Backbone interact. energy: -1.798
local terms energy: -404.791942
where:
bonds (distance) C4'-P energy: -68.281
bonds (distance) P-C4' energy: -79.421
flat angles C4'-P-C4' energy: -89.315
flat angles P-C4'-P energy: -60.433
tors. eta vs tors. theta energy: -107.341
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1219.153312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.153312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.532187 (E_RNA)
where:
Base-Base interactions energy: -837.573
where: short stacking energy: -329.014
Base-Backbone interact. energy: 2.937
local terms energy: -387.896307
where:
bonds (distance) C4'-P energy: -76.990
bonds (distance) P-C4' energy: -68.625
flat angles C4'-P-C4' energy: -75.892
flat angles P-C4'-P energy: -57.793
tors. eta vs tors. theta energy: -108.596
Dist. restrs. and SS energy: 3.379 (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: 125
Temperature: 1.050000
Total energy: -1093.852872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.852872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.623296 (E_RNA)
where:
Base-Base interactions energy: -726.739
where: short stacking energy: -285.816
Base-Backbone interact. energy: -1.172
local terms energy: -370.711944
where:
bonds (distance) C4'-P energy: -73.711
bonds (distance) P-C4' energy: -76.444
flat angles C4'-P-C4' energy: -75.785
flat angles P-C4'-P energy: -58.297
tors. eta vs tors. theta energy: -86.475
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: 5, replica: 6
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -989.946609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.946609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.904297 (E_RNA)
where:
Base-Base interactions energy: -635.560
where: short stacking energy: -265.565
Base-Backbone interact. energy: 0.945
local terms energy: -360.289420
where:
bonds (distance) C4'-P energy: -80.750
bonds (distance) P-C4' energy: -70.283
flat angles C4'-P-C4' energy: -80.237
flat angles P-C4'-P energy: -45.501
tors. eta vs tors. theta energy: -83.518
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: 6, replica: 2
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -936.262442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.262442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.341560 (E_RNA)
where:
Base-Base interactions energy: -588.531
where: short stacking energy: -251.833
Base-Backbone interact. energy: -2.148
local terms energy: -349.662924
where:
bonds (distance) C4'-P energy: -78.517
bonds (distance) P-C4' energy: -65.914
flat angles C4'-P-C4' energy: -74.699
flat angles P-C4'-P energy: -59.243
tors. eta vs tors. theta energy: -71.289
Dist. restrs. and SS energy: 4.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -834.985411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.985411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.704430 (E_RNA)
where:
Base-Base interactions energy: -550.573
where: short stacking energy: -220.752
Base-Backbone interact. energy: 0.033
local terms energy: -285.163518
where:
bonds (distance) C4'-P energy: -62.832
bonds (distance) P-C4' energy: -59.507
flat angles C4'-P-C4' energy: -75.100
flat angles P-C4'-P energy: -32.565
tors. eta vs tors. theta energy: -55.160
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -830.496730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.496730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.455947 (E_RNA)
where:
Base-Base interactions energy: -534.166
where: short stacking energy: -229.439
Base-Backbone interact. energy: 1.384
local terms energy: -305.673934
where:
bonds (distance) C4'-P energy: -64.783
bonds (distance) P-C4' energy: -63.916
flat angles C4'-P-C4' energy: -73.666
flat angles P-C4'-P energy: -45.554
tors. eta vs tors. theta energy: -57.754
Dist. restrs. and SS energy: 7.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -731.996564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.996564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.301115 (E_RNA)
where:
Base-Base interactions energy: -477.715
where: short stacking energy: -187.475
Base-Backbone interact. energy: 0.873
local terms energy: -259.459154
where:
bonds (distance) C4'-P energy: -54.639
bonds (distance) P-C4' energy: -67.324
flat angles C4'-P-C4' energy: -63.478
flat angles P-C4'-P energy: -30.785
tors. eta vs tors. theta energy: -43.233
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: 125
Temperature: 1.350000
Total energy: -739.516053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.516053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.971954 (E_RNA)
where:
Base-Base interactions energy: -482.273
where: short stacking energy: -186.598
Base-Backbone interact. energy: 0.343
local terms energy: -264.041964
where:
bonds (distance) C4'-P energy: -55.539
bonds (distance) P-C4' energy: -74.421
flat angles C4'-P-C4' energy: -63.464
flat angles P-C4'-P energy: -30.663
tors. eta vs tors. theta energy: -39.955
Dist. restrs. and SS energy: 6.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1289.056100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.056100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.273936 (E_RNA)
where:
Base-Base interactions energy: -882.512
where: short stacking energy: -322.120
Base-Backbone interact. energy: -0.038
local terms energy: -410.723970
where:
bonds (distance) C4'-P energy: -77.025
bonds (distance) P-C4' energy: -80.834
flat angles C4'-P-C4' energy: -83.244
flat angles P-C4'-P energy: -62.449
tors. eta vs tors. theta energy: -107.171
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1300.620514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.620514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.815662 (E_RNA)
where:
Base-Base interactions energy: -867.501
where: short stacking energy: -357.010
Base-Backbone interact. energy: -0.701
local terms energy: -437.613664
where:
bonds (distance) C4'-P energy: -80.549
bonds (distance) P-C4' energy: -75.799
flat angles C4'-P-C4' energy: -97.381
flat angles P-C4'-P energy: -61.414
tors. eta vs tors. theta energy: -122.472
Dist. restrs. and SS energy: 5.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1215.609535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.000598 (E_RNA)
where:
Base-Base interactions energy: -828.783
where: short stacking energy: -319.988
Base-Backbone interact. energy: -2.674
local terms energy: -388.543374
where:
bonds (distance) C4'-P energy: -79.878
bonds (distance) P-C4' energy: -78.878
flat angles C4'-P-C4' energy: -72.338
flat angles P-C4'-P energy: -52.741
tors. eta vs tors. theta energy: -104.708
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: 7
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1124.124247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.124247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.528067 (E_RNA)
where:
Base-Base interactions energy: -771.959
where: short stacking energy: -304.255
Base-Backbone interact. energy: 0.004
local terms energy: -356.573060
where:
bonds (distance) C4'-P energy: -70.176
bonds (distance) P-C4' energy: -69.733
flat angles C4'-P-C4' energy: -75.535
flat angles P-C4'-P energy: -49.636
tors. eta vs tors. theta energy: -91.493
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -973.990871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.990871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.990983 (E_RNA)
where:
Base-Base interactions energy: -615.983
where: short stacking energy: -275.069
Base-Backbone interact. energy: -0.869
local terms energy: -361.138594
where:
bonds (distance) C4'-P energy: -78.675
bonds (distance) P-C4' energy: -69.667
flat angles C4'-P-C4' energy: -76.208
flat angles P-C4'-P energy: -45.821
tors. eta vs tors. theta energy: -90.768
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: 6
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -936.668111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.668111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.468362 (E_RNA)
where:
Base-Base interactions energy: -604.768
where: short stacking energy: -238.172
Base-Backbone interact. energy: -1.807
local terms energy: -335.893452
where:
bonds (distance) C4'-P energy: -65.807
bonds (distance) P-C4' energy: -77.292
flat angles C4'-P-C4' energy: -72.324
flat angles P-C4'-P energy: -50.672
tors. eta vs tors. theta energy: -69.798
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: 7, replica: 9
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -878.742343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.742343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.466490 (E_RNA)
where:
Base-Base interactions energy: -576.684
where: short stacking energy: -227.829
Base-Backbone interact. energy: -0.646
local terms energy: -307.136405
where:
bonds (distance) C4'-P energy: -62.943
bonds (distance) P-C4' energy: -59.684
flat angles C4'-P-C4' energy: -63.637
flat angles P-C4'-P energy: -50.626
tors. eta vs tors. theta energy: -70.246
Dist. restrs. and SS energy: 5.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -808.118404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.118404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.770562 (E_RNA)
where:
Base-Base interactions energy: -520.315
where: short stacking energy: -205.750
Base-Backbone interact. energy: 3.336
local terms energy: -295.791812
where:
bonds (distance) C4'-P energy: -73.692
bonds (distance) P-C4' energy: -67.424
flat angles C4'-P-C4' energy: -66.645
flat angles P-C4'-P energy: -29.686
tors. eta vs tors. theta energy: -58.346
Dist. restrs. and SS energy: 4.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -820.087074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.087074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.324986 (E_RNA)
where:
Base-Base interactions energy: -533.013
where: short stacking energy: -213.289
Base-Backbone interact. energy: -1.918
local terms energy: -286.394246
where:
bonds (distance) C4'-P energy: -50.640
bonds (distance) P-C4' energy: -65.587
flat angles C4'-P-C4' energy: -66.732
flat angles P-C4'-P energy: -40.995
tors. eta vs tors. theta energy: -62.440
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -666.448458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.448458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.156661 (E_RNA)
where:
Base-Base interactions energy: -405.180
where: short stacking energy: -169.984
Base-Backbone interact. energy: 0.954
local terms energy: -273.930466
where:
bonds (distance) C4'-P energy: -59.531
bonds (distance) P-C4' energy: -70.028
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -45.327
tors. eta vs tors. theta energy: -34.247
Dist. restrs. and SS energy: 11.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1289.641056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.641056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.493252 (E_RNA)
where:
Base-Base interactions energy: -883.635
where: short stacking energy: -333.347
Base-Backbone interact. energy: -1.893
local terms energy: -407.965625
where:
bonds (distance) C4'-P energy: -76.603
bonds (distance) P-C4' energy: -76.126
flat angles C4'-P-C4' energy: -88.459
flat angles P-C4'-P energy: -60.717
tors. eta vs tors. theta energy: -106.061
Dist. restrs. and SS energy: 3.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1287.856072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.856072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.692311 (E_RNA)
where:
Base-Base interactions energy: -879.019
where: short stacking energy: -351.419
Base-Backbone interact. energy: -2.854
local terms energy: -409.819955
where:
bonds (distance) C4'-P energy: -75.887
bonds (distance) P-C4' energy: -77.922
flat angles C4'-P-C4' energy: -84.695
flat angles P-C4'-P energy: -53.461
tors. eta vs tors. theta energy: -117.854
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1281.913839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.913839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.349707 (E_RNA)
where:
Base-Base interactions energy: -854.348
where: short stacking energy: -352.419
Base-Backbone interact. energy: 1.607
local terms energy: -432.608637
where:
bonds (distance) C4'-P energy: -80.871
bonds (distance) P-C4' energy: -78.747
flat angles C4'-P-C4' energy: -86.790
flat angles P-C4'-P energy: -64.710
tors. eta vs tors. theta energy: -121.489
Dist. restrs. and SS energy: 3.436 (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: 7
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1155.666288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.666288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.380697 (E_RNA)
where:
Base-Base interactions energy: -785.996
where: short stacking energy: -317.360
Base-Backbone interact. energy: -0.032
local terms energy: -373.353471
where:
bonds (distance) C4'-P energy: -66.530
bonds (distance) P-C4' energy: -71.781
flat angles C4'-P-C4' energy: -80.239
flat angles P-C4'-P energy: -46.959
tors. eta vs tors. theta energy: -107.845
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -965.436310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.436310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.894186 (E_RNA)
where:
Base-Base interactions energy: -622.709
where: short stacking energy: -261.604
Base-Backbone interact. energy: 4.089
local terms energy: -353.274795
where:
bonds (distance) C4'-P energy: -73.727
bonds (distance) P-C4' energy: -71.121
flat angles C4'-P-C4' energy: -72.785
flat angles P-C4'-P energy: -46.525
tors. eta vs tors. theta energy: -89.117
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: 6, replica: 9
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -904.956917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.956917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.621865 (E_RNA)
where:
Base-Base interactions energy: -577.027
where: short stacking energy: -228.220
Base-Backbone interact. energy: 0.164
local terms energy: -332.758665
where:
bonds (distance) C4'-P energy: -70.149
bonds (distance) P-C4' energy: -79.210
flat angles C4'-P-C4' energy: -72.540
flat angles P-C4'-P energy: -39.331
tors. eta vs tors. theta energy: -71.529
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -890.931693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.931693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.298360 (E_RNA)
where:
Base-Base interactions energy: -591.037
where: short stacking energy: -251.303
Base-Backbone interact. energy: 5.501
local terms energy: -308.761920
where:
bonds (distance) C4'-P energy: -61.596
bonds (distance) P-C4' energy: -69.035
flat angles C4'-P-C4' energy: -62.522
flat angles P-C4'-P energy: -49.921
tors. eta vs tors. theta energy: -65.688
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -832.355890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.355890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.238976 (E_RNA)
where:
Base-Base interactions energy: -517.968
where: short stacking energy: -202.636
Base-Backbone interact. energy: 0.074
local terms energy: -315.345095
where:
bonds (distance) C4'-P energy: -57.363
bonds (distance) P-C4' energy: -79.344
flat angles C4'-P-C4' energy: -66.365
flat angles P-C4'-P energy: -45.465
tors. eta vs tors. theta energy: -66.808
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: 9, replica: 5
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -812.494312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.494312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.093132 (E_RNA)
where:
Base-Base interactions energy: -517.963
where: short stacking energy: -209.686
Base-Backbone interact. energy: 1.030
local terms energy: -301.159714
where:
bonds (distance) C4'-P energy: -69.370
bonds (distance) P-C4' energy: -76.187
flat angles C4'-P-C4' energy: -54.857
flat angles P-C4'-P energy: -45.677
tors. eta vs tors. theta energy: -55.069
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: 10, replica: 8
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -686.580136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.352716 (E_RNA)
where:
Base-Base interactions energy: -407.431
where: short stacking energy: -176.236
Base-Backbone interact. energy: -0.123
local terms energy: -286.799150
where:
bonds (distance) C4'-P energy: -60.568
bonds (distance) P-C4' energy: -69.386
flat angles C4'-P-C4' energy: -60.794
flat angles P-C4'-P energy: -33.863
tors. eta vs tors. theta energy: -62.189
Dist. restrs. and SS energy: 7.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1310.761374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.102952 (E_RNA)
where:
Base-Base interactions energy: -879.745
where: short stacking energy: -343.692
Base-Backbone interact. energy: -1.516
local terms energy: -433.842061
where:
bonds (distance) C4'-P energy: -79.548
bonds (distance) P-C4' energy: -75.509
flat angles C4'-P-C4' energy: -94.163
flat angles P-C4'-P energy: -70.743
tors. eta vs tors. theta energy: -113.879
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1281.112728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.112728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.654755 (E_RNA)
where:
Base-Base interactions energy: -870.245
where: short stacking energy: -352.124
Base-Backbone interact. energy: -1.289
local terms energy: -414.120617
where:
bonds (distance) C4'-P energy: -72.598
bonds (distance) P-C4' energy: -71.069
flat angles C4'-P-C4' energy: -83.894
flat angles P-C4'-P energy: -69.789
tors. eta vs tors. theta energy: -116.771
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: 3, replica: 10
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1237.793510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.793510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.395037 (E_RNA)
where:
Base-Base interactions energy: -847.962
where: short stacking energy: -339.828
Base-Backbone interact. energy: -1.320
local terms energy: -393.112624
where:
bonds (distance) C4'-P energy: -72.692
bonds (distance) P-C4' energy: -73.451
flat angles C4'-P-C4' energy: -83.104
flat angles P-C4'-P energy: -49.124
tors. eta vs tors. theta energy: -114.741
Dist. restrs. and SS energy: 4.602 (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: 7
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1130.249259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.249259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.981069 (E_RNA)
where:
Base-Base interactions energy: -757.617
where: short stacking energy: -296.454
Base-Backbone interact. energy: -1.286
local terms energy: -376.078217
where:
bonds (distance) C4'-P energy: -71.700
bonds (distance) P-C4' energy: -68.864
flat angles C4'-P-C4' energy: -83.051
flat angles P-C4'-P energy: -58.420
tors. eta vs tors. theta energy: -94.043
Dist. restrs. and SS energy: 4.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1036.778748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.778748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.866309 (E_RNA)
where:
Base-Base interactions energy: -663.972
where: short stacking energy: -282.310
Base-Backbone interact. energy: -0.901
local terms energy: -377.993341
where:
bonds (distance) C4'-P energy: -70.727
bonds (distance) P-C4' energy: -77.848
flat angles C4'-P-C4' energy: -79.475
flat angles P-C4'-P energy: -50.351
tors. eta vs tors. theta energy: -99.593
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -914.179468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.179468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.540003 (E_RNA)
where:
Base-Base interactions energy: -596.436
where: short stacking energy: -231.652
Base-Backbone interact. energy: -1.285
local terms energy: -320.819693
where:
bonds (distance) C4'-P energy: -86.248
bonds (distance) P-C4' energy: -59.629
flat angles C4'-P-C4' energy: -75.143
flat angles P-C4'-P energy: -42.170
tors. eta vs tors. theta energy: -57.630
Dist. restrs. and SS energy: 4.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -882.076473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.076473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.074762 (E_RNA)
where:
Base-Base interactions energy: -589.024
where: short stacking energy: -252.302
Base-Backbone interact. energy: -1.642
local terms energy: -292.408907
where:
bonds (distance) C4'-P energy: -64.683
bonds (distance) P-C4' energy: -59.620
flat angles C4'-P-C4' energy: -67.568
flat angles P-C4'-P energy: -47.369
tors. eta vs tors. theta energy: -53.169
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -835.676132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.676132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.208321 (E_RNA)
where:
Base-Base interactions energy: -525.785
where: short stacking energy: -217.266
Base-Backbone interact. energy: 0.150
local terms energy: -314.573360
where:
bonds (distance) C4'-P energy: -67.288
bonds (distance) P-C4' energy: -75.571
flat angles C4'-P-C4' energy: -62.418
flat angles P-C4'-P energy: -44.152
tors. eta vs tors. theta energy: -65.144
Dist. restrs. and SS energy: 4.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -788.999170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.999170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.208389 (E_RNA)
where:
Base-Base interactions energy: -489.075
where: short stacking energy: -192.928
Base-Backbone interact. energy: 0.399
local terms energy: -306.532811
where:
bonds (distance) C4'-P energy: -60.915
bonds (distance) P-C4' energy: -70.319
flat angles C4'-P-C4' energy: -71.342
flat angles P-C4'-P energy: -46.220
tors. eta vs tors. theta energy: -57.736
Dist. restrs. and SS energy: 6.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -703.513850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.513850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.505139 (E_RNA)
where:
Base-Base interactions energy: -443.418
where: short stacking energy: -175.274
Base-Backbone interact. energy: 2.723
local terms energy: -271.810245
where:
bonds (distance) C4'-P energy: -72.931
bonds (distance) P-C4' energy: -53.982
flat angles C4'-P-C4' energy: -58.795
flat angles P-C4'-P energy: -40.038
tors. eta vs tors. theta energy: -46.064
Dist. restrs. and SS energy: 8.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1314.615797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.615797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.989516 (E_RNA)
where:
Base-Base interactions energy: -896.627
where: short stacking energy: -319.799
Base-Backbone interact. energy: 1.654
local terms energy: -424.016627
where:
bonds (distance) C4'-P energy: -78.305
bonds (distance) P-C4' energy: -88.350
flat angles C4'-P-C4' energy: -83.280
flat angles P-C4'-P energy: -62.998
tors. eta vs tors. theta energy: -111.084
Dist. restrs. and SS energy: 4.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1273.701720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.701720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.178362 (E_RNA)
where:
Base-Base interactions energy: -862.035
where: short stacking energy: -338.816
Base-Backbone interact. energy: -1.293
local terms energy: -414.850188
where:
bonds (distance) C4'-P energy: -75.071
bonds (distance) P-C4' energy: -74.418
flat angles C4'-P-C4' energy: -88.102
flat angles P-C4'-P energy: -62.523
tors. eta vs tors. theta energy: -114.735
Dist. restrs. and SS energy: 4.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1216.105197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.105197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.424009 (E_RNA)
where:
Base-Base interactions energy: -805.818
where: short stacking energy: -318.273
Base-Backbone interact. energy: -1.596
local terms energy: -413.009979
where:
bonds (distance) C4'-P energy: -77.447
bonds (distance) P-C4' energy: -68.955
flat angles C4'-P-C4' energy: -93.308
flat angles P-C4'-P energy: -63.097
tors. eta vs tors. theta energy: -110.203
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: 4, replica: 7
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1113.680791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.680791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.301039 (E_RNA)
where:
Base-Base interactions energy: -745.121
where: short stacking energy: -296.090
Base-Backbone interact. energy: -1.926
local terms energy: -370.254153
where:
bonds (distance) C4'-P energy: -78.603
bonds (distance) P-C4' energy: -79.432
flat angles C4'-P-C4' energy: -76.268
flat angles P-C4'-P energy: -48.077
tors. eta vs tors. theta energy: -87.874
Dist. restrs. and SS energy: 3.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -966.008407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.008407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.706787 (E_RNA)
where:
Base-Base interactions energy: -617.200
where: short stacking energy: -252.598
Base-Backbone interact. energy: -1.436
local terms energy: -352.071537
where:
bonds (distance) C4'-P energy: -60.490
bonds (distance) P-C4' energy: -74.974
flat angles C4'-P-C4' energy: -73.526
flat angles P-C4'-P energy: -51.368
tors. eta vs tors. theta energy: -91.713
Dist. restrs. and SS energy: 4.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -956.564304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.564304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.145495 (E_RNA)
where:
Base-Base interactions energy: -618.208
where: short stacking energy: -248.479
Base-Backbone interact. energy: -2.033
local terms energy: -340.904283
where:
bonds (distance) C4'-P energy: -60.270
bonds (distance) P-C4' energy: -79.853
flat angles C4'-P-C4' energy: -78.481
flat angles P-C4'-P energy: -43.126
tors. eta vs tors. theta energy: -79.174
Dist. restrs. and SS energy: 4.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -864.307352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.307352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.641977 (E_RNA)
where:
Base-Base interactions energy: -572.779
where: short stacking energy: -235.204
Base-Backbone interact. energy: -1.060
local terms energy: -292.802543
where:
bonds (distance) C4'-P energy: -52.465
bonds (distance) P-C4' energy: -67.321
flat angles C4'-P-C4' energy: -65.888
flat angles P-C4'-P energy: -44.137
tors. eta vs tors. theta energy: -62.991
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -815.720695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.720695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.256290 (E_RNA)
where:
Base-Base interactions energy: -531.904
where: short stacking energy: -221.122
Base-Backbone interact. energy: 1.613
local terms energy: -288.965362
where:
bonds (distance) C4'-P energy: -53.933
bonds (distance) P-C4' energy: -59.284
flat angles C4'-P-C4' energy: -69.718
flat angles P-C4'-P energy: -39.362
tors. eta vs tors. theta energy: -66.668
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: 9, replica: 5
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -834.196864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.196864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.973178 (E_RNA)
where:
Base-Base interactions energy: -541.316
where: short stacking energy: -225.995
Base-Backbone interact. energy: -1.450
local terms energy: -296.206919
where:
bonds (distance) C4'-P energy: -58.312
bonds (distance) P-C4' energy: -66.999
flat angles C4'-P-C4' energy: -62.643
flat angles P-C4'-P energy: -51.941
tors. eta vs tors. theta energy: -56.312
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: 10, replica: 8
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -721.308381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.308381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.703021 (E_RNA)
where:
Base-Base interactions energy: -455.749
where: short stacking energy: -190.000
Base-Backbone interact. energy: 3.781
local terms energy: -279.735207
where:
bonds (distance) C4'-P energy: -50.574
bonds (distance) P-C4' energy: -66.398
flat angles C4'-P-C4' energy: -65.017
flat angles P-C4'-P energy: -44.980
tors. eta vs tors. theta energy: -52.765
Dist. restrs. and SS energy: 10.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1302.453945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.453945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.507831 (E_RNA)
where:
Base-Base interactions energy: -877.185
where: short stacking energy: -328.732
Base-Backbone interact. energy: -3.182
local terms energy: -425.141175
where:
bonds (distance) C4'-P energy: -85.696
bonds (distance) P-C4' energy: -85.224
flat angles C4'-P-C4' energy: -89.073
flat angles P-C4'-P energy: -53.986
tors. eta vs tors. theta energy: -111.162
Dist. restrs. and SS energy: 3.054 (S_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: 130
Temperature: 0.950000
Total energy: -1244.461819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.461819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.363823 (E_RNA)
where:
Base-Base interactions energy: -849.534
where: short stacking energy: -339.706
Base-Backbone interact. energy: -0.563
local terms energy: -398.266613
where:
bonds (distance) C4'-P energy: -75.458
bonds (distance) P-C4' energy: -76.508
flat angles C4'-P-C4' energy: -86.655
flat angles P-C4'-P energy: -47.459
tors. eta vs tors. theta energy: -112.186
Dist. restrs. and SS energy: 3.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1209.649038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.649038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.074201 (E_RNA)
where:
Base-Base interactions energy: -804.204
where: short stacking energy: -326.172
Base-Backbone interact. energy: 3.550
local terms energy: -413.419739
where:
bonds (distance) C4'-P energy: -80.253
bonds (distance) P-C4' energy: -82.167
flat angles C4'-P-C4' energy: -81.245
flat angles P-C4'-P energy: -55.360
tors. eta vs tors. theta energy: -114.394
Dist. restrs. and SS energy: 4.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1110.947020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.947020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.262619 (E_RNA)
where:
Base-Base interactions energy: -762.673
where: short stacking energy: -303.331
Base-Backbone interact. energy: -0.660
local terms energy: -351.929209
where:
bonds (distance) C4'-P energy: -67.481
bonds (distance) P-C4' energy: -78.979
flat angles C4'-P-C4' energy: -58.213
flat angles P-C4'-P energy: -49.509
tors. eta vs tors. theta energy: -97.748
Dist. restrs. and SS energy: 4.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1014.991294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.991294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.126177 (E_RNA)
where:
Base-Base interactions energy: -687.441
where: short stacking energy: -267.317
Base-Backbone interact. energy: -1.158
local terms energy: -330.527757
where:
bonds (distance) C4'-P energy: -73.184
bonds (distance) P-C4' energy: -77.249
flat angles C4'-P-C4' energy: -64.209
flat angles P-C4'-P energy: -34.651
tors. eta vs tors. theta energy: -81.236
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: 6, replica: 9
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -987.486462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.486462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.335754 (E_RNA)
where:
Base-Base interactions energy: -645.659
where: short stacking energy: -264.073
Base-Backbone interact. energy: -1.442
local terms energy: -344.234584
where:
bonds (distance) C4'-P energy: -56.958
bonds (distance) P-C4' energy: -63.046
flat angles C4'-P-C4' energy: -86.035
flat angles P-C4'-P energy: -48.064
tors. eta vs tors. theta energy: -90.132
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -875.626639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.626639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.519829 (E_RNA)
where:
Base-Base interactions energy: -558.258
where: short stacking energy: -231.165
Base-Backbone interact. energy: -3.627
local terms energy: -318.634112
where:
bonds (distance) C4'-P energy: -70.386
bonds (distance) P-C4' energy: -65.471
flat angles C4'-P-C4' energy: -68.390
flat angles P-C4'-P energy: -43.760
tors. eta vs tors. theta energy: -70.627
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: 8, replica: 6
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -817.058769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.058769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.002110 (E_RNA)
where:
Base-Base interactions energy: -494.672
where: short stacking energy: -210.766
Base-Backbone interact. energy: 0.157
local terms energy: -327.486487
where:
bonds (distance) C4'-P energy: -78.028
bonds (distance) P-C4' energy: -75.569
flat angles C4'-P-C4' energy: -72.553
flat angles P-C4'-P energy: -49.608
tors. eta vs tors. theta energy: -51.728
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: 9, replica: 5
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -794.690587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.690587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.969505 (E_RNA)
where:
Base-Base interactions energy: -504.471
where: short stacking energy: -195.811
Base-Backbone interact. energy: -0.856
local terms energy: -293.642740
where:
bonds (distance) C4'-P energy: -74.021
bonds (distance) P-C4' energy: -52.851
flat angles C4'-P-C4' energy: -76.764
flat angles P-C4'-P energy: -38.397
tors. eta vs tors. theta energy: -51.610
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: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -754.712678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.712678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.383250 (E_RNA)
where:
Base-Base interactions energy: -470.509
where: short stacking energy: -184.042
Base-Backbone interact. energy: -0.561
local terms energy: -293.313929
where:
bonds (distance) C4'-P energy: -63.143
bonds (distance) P-C4' energy: -67.069
flat angles C4'-P-C4' energy: -68.408
flat angles P-C4'-P energy: -42.240
tors. eta vs tors. theta energy: -52.454
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: 1, replica: 3
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1289.667462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.724835 (E_RNA)
where:
Base-Base interactions energy: -865.985
where: short stacking energy: -332.408
Base-Backbone interact. energy: -2.721
local terms energy: -425.018749
where:
bonds (distance) C4'-P energy: -78.462
bonds (distance) P-C4' energy: -88.960
flat angles C4'-P-C4' energy: -92.107
flat angles P-C4'-P energy: -59.009
tors. eta vs tors. theta energy: -106.482
Dist. restrs. and SS energy: 4.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1263.396070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.396070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.158699 (E_RNA)
where:
Base-Base interactions energy: -855.333
where: short stacking energy: -348.977
Base-Backbone interact. energy: -1.267
local terms energy: -411.558040
where:
bonds (distance) C4'-P energy: -80.424
bonds (distance) P-C4' energy: -83.652
flat angles C4'-P-C4' energy: -80.612
flat angles P-C4'-P energy: -57.977
tors. eta vs tors. theta energy: -108.893
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1220.814550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.814550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.887621 (E_RNA)
where:
Base-Base interactions energy: -818.994
where: short stacking energy: -349.850
Base-Backbone interact. energy: -1.977
local terms energy: -403.917125
where:
bonds (distance) C4'-P energy: -76.677
bonds (distance) P-C4' energy: -64.677
flat angles C4'-P-C4' energy: -81.136
flat angles P-C4'-P energy: -60.938
tors. eta vs tors. theta energy: -120.489
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: 4, replica: 2
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1068.264243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.264243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.937194 (E_RNA)
where:
Base-Base interactions energy: -711.003
where: short stacking energy: -293.862
Base-Backbone interact. energy: 2.608
local terms energy: -364.542384
where:
bonds (distance) C4'-P energy: -78.917
bonds (distance) P-C4' energy: -80.195
flat angles C4'-P-C4' energy: -70.983
flat angles P-C4'-P energy: -48.302
tors. eta vs tors. theta energy: -86.146
Dist. restrs. and SS energy: 4.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1100.164985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.164985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.833073 (E_RNA)
where:
Base-Base interactions energy: -754.618
where: short stacking energy: -295.041
Base-Backbone interact. energy: -0.474
local terms energy: -350.741025
where:
bonds (distance) C4'-P energy: -60.520
bonds (distance) P-C4' energy: -78.846
flat angles C4'-P-C4' energy: -72.654
flat angles P-C4'-P energy: -47.803
tors. eta vs tors. theta energy: -90.918
Dist. restrs. and SS energy: 5.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -941.951853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.951853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.911301 (E_RNA)
where:
Base-Base interactions energy: -605.596
where: short stacking energy: -239.401
Base-Backbone interact. energy: 1.047
local terms energy: -342.362825
where:
bonds (distance) C4'-P energy: -67.717
bonds (distance) P-C4' energy: -75.286
flat angles C4'-P-C4' energy: -74.748
flat angles P-C4'-P energy: -44.153
tors. eta vs tors. theta energy: -80.458
Dist. restrs. and SS energy: 4.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -904.577343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.577343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.073377 (E_RNA)
where:
Base-Base interactions energy: -594.245
where: short stacking energy: -259.952
Base-Backbone interact. energy: -0.542
local terms energy: -314.285928
where:
bonds (distance) C4'-P energy: -62.067
bonds (distance) P-C4' energy: -61.196
flat angles C4'-P-C4' energy: -74.793
flat angles P-C4'-P energy: -40.374
tors. eta vs tors. theta energy: -75.856
Dist. restrs. and SS energy: 4.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -819.935797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.935797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.837528 (E_RNA)
where:
Base-Base interactions energy: -522.208
where: short stacking energy: -215.803
Base-Backbone interact. energy: 0.064
local terms energy: -302.693696
where:
bonds (distance) C4'-P energy: -66.766
bonds (distance) P-C4' energy: -74.787
flat angles C4'-P-C4' energy: -72.303
flat angles P-C4'-P energy: -34.426
tors. eta vs tors. theta energy: -54.412
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: 5
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -788.412072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.412072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.187246 (E_RNA)
where:
Base-Base interactions energy: -495.102
where: short stacking energy: -196.437
Base-Backbone interact. energy: -1.556
local terms energy: -295.529271
where:
bonds (distance) C4'-P energy: -59.826
bonds (distance) P-C4' energy: -58.247
flat angles C4'-P-C4' energy: -75.056
flat angles P-C4'-P energy: -55.159
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -723.722065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.722065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.214226 (E_RNA)
where:
Base-Base interactions energy: -449.632
where: short stacking energy: -179.288
Base-Backbone interact. energy: 0.470
local terms energy: -282.051756
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -61.399
flat angles C4'-P-C4' energy: -66.985
flat angles P-C4'-P energy: -41.922
tors. eta vs tors. theta energy: -51.187
Dist. restrs. and SS energy: 7.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1275.477884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.477884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.681482 (E_RNA)
where:
Base-Base interactions energy: -874.400
where: short stacking energy: -327.779
Base-Backbone interact. energy: 1.833
local terms energy: -407.113833
where:
bonds (distance) C4'-P energy: -79.433
bonds (distance) P-C4' energy: -79.794
flat angles C4'-P-C4' energy: -81.912
flat angles P-C4'-P energy: -63.542
tors. eta vs tors. theta energy: -102.433
Dist. restrs. and SS energy: 4.204 (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: 4
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1259.736772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.736772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.963442 (E_RNA)
where:
Base-Base interactions energy: -863.922
where: short stacking energy: -345.487
Base-Backbone interact. energy: -1.911
local terms energy: -398.129836
where:
bonds (distance) C4'-P energy: -74.169
bonds (distance) P-C4' energy: -75.330
flat angles C4'-P-C4' energy: -83.939
flat angles P-C4'-P energy: -50.790
tors. eta vs tors. theta energy: -113.901
Dist. restrs. and SS energy: 4.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1218.338384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.338384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.987684 (E_RNA)
where:
Base-Base interactions energy: -827.661
where: short stacking energy: -361.578
Base-Backbone interact. energy: 1.545
local terms energy: -397.871707
where:
bonds (distance) C4'-P energy: -68.726
bonds (distance) P-C4' energy: -76.941
flat angles C4'-P-C4' energy: -81.497
flat angles P-C4'-P energy: -49.103
tors. eta vs tors. theta energy: -121.605
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: 4, replica: 2
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1056.684946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.684946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.294496 (E_RNA)
where:
Base-Base interactions energy: -689.700
where: short stacking energy: -280.591
Base-Backbone interact. energy: -1.422
local terms energy: -373.172185
where:
bonds (distance) C4'-P energy: -75.178
bonds (distance) P-C4' energy: -74.901
flat angles C4'-P-C4' energy: -79.365
flat angles P-C4'-P energy: -55.783
tors. eta vs tors. theta energy: -87.945
Dist. restrs. and SS energy: 7.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1078.400363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.400363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.929742 (E_RNA)
where:
Base-Base interactions energy: -730.454
where: short stacking energy: -275.740
Base-Backbone interact. energy: -1.474
local terms energy: -350.001113
where:
bonds (distance) C4'-P energy: -66.199
bonds (distance) P-C4' energy: -67.309
flat angles C4'-P-C4' energy: -79.851
flat angles P-C4'-P energy: -50.185
tors. eta vs tors. theta energy: -86.457
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -955.006620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.006620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.326593 (E_RNA)
where:
Base-Base interactions energy: -627.924
where: short stacking energy: -247.829
Base-Backbone interact. energy: -0.103
local terms energy: -331.298791
where:
bonds (distance) C4'-P energy: -59.324
bonds (distance) P-C4' energy: -69.470
flat angles C4'-P-C4' energy: -65.016
flat angles P-C4'-P energy: -55.301
tors. eta vs tors. theta energy: -82.188
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: 7, replica: 1
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -863.195660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.195660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.887347 (E_RNA)
where:
Base-Base interactions energy: -531.275
where: short stacking energy: -225.869
Base-Backbone interact. energy: -0.961
local terms energy: -337.651119
where:
bonds (distance) C4'-P energy: -76.221
bonds (distance) P-C4' energy: -81.712
flat angles C4'-P-C4' energy: -67.208
flat angles P-C4'-P energy: -40.596
tors. eta vs tors. theta energy: -71.914
Dist. restrs. and SS energy: 6.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -834.298241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.298241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.269981 (E_RNA)
where:
Base-Base interactions energy: -539.647
where: short stacking energy: -201.862
Base-Backbone interact. energy: -2.253
local terms energy: -297.370154
where:
bonds (distance) C4'-P energy: -67.521
bonds (distance) P-C4' energy: -54.896
flat angles C4'-P-C4' energy: -84.820
flat angles P-C4'-P energy: -39.361
tors. eta vs tors. theta energy: -50.772
Dist. restrs. and SS energy: 4.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -775.408803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.408803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.700241 (E_RNA)
where:
Base-Base interactions energy: -502.842
where: short stacking energy: -211.474
Base-Backbone interact. energy: 3.799
local terms energy: -281.656825
where:
bonds (distance) C4'-P energy: -51.724
bonds (distance) P-C4' energy: -67.439
flat angles C4'-P-C4' energy: -70.564
flat angles P-C4'-P energy: -38.083
tors. eta vs tors. theta energy: -53.846
Dist. restrs. and SS energy: 5.291 (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: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -694.825237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.825237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.166944 (E_RNA)
where:
Base-Base interactions energy: -439.951
where: short stacking energy: -177.087
Base-Backbone interact. energy: 2.990
local terms energy: -266.206789
where:
bonds (distance) C4'-P energy: -59.628
bonds (distance) P-C4' energy: -64.394
flat angles C4'-P-C4' energy: -68.700
flat angles P-C4'-P energy: -35.921
tors. eta vs tors. theta energy: -37.563
Dist. restrs. and SS energy: 8.342 (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: 3
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1283.324592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.324592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.105675 (E_RNA)
where:
Base-Base interactions energy: -863.238
where: short stacking energy: -318.962
Base-Backbone interact. energy: -1.453
local terms energy: -422.415043
where:
bonds (distance) C4'-P energy: -82.741
bonds (distance) P-C4' energy: -82.514
flat angles C4'-P-C4' energy: -94.846
flat angles P-C4'-P energy: -53.906
tors. eta vs tors. theta energy: -108.408
Dist. restrs. and SS energy: 3.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1286.059159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.059159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.650540 (E_RNA)
where:
Base-Base interactions energy: -862.099
where: short stacking energy: -338.095
Base-Backbone interact. energy: 0.776
local terms energy: -428.327162
where:
bonds (distance) C4'-P energy: -76.713
bonds (distance) P-C4' energy: -82.503
flat angles C4'-P-C4' energy: -85.503
flat angles P-C4'-P energy: -64.741
tors. eta vs tors. theta energy: -118.866
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: 3, replica: 10
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1188.467638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.467638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.295364 (E_RNA)
where:
Base-Base interactions energy: -803.971
where: short stacking energy: -330.168
Base-Backbone interact. energy: 1.973
local terms energy: -390.297319
where:
bonds (distance) C4'-P energy: -75.002
bonds (distance) P-C4' energy: -74.720
flat angles C4'-P-C4' energy: -77.874
flat angles P-C4'-P energy: -57.032
tors. eta vs tors. theta energy: -105.669
Dist. restrs. and SS energy: 3.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1139.740131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.740131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.158687 (E_RNA)
where:
Base-Base interactions energy: -769.109
where: short stacking energy: -305.034
Base-Backbone interact. energy: -1.946
local terms energy: -374.104030
where:
bonds (distance) C4'-P energy: -80.897
bonds (distance) P-C4' energy: -78.914
flat angles C4'-P-C4' energy: -76.095
flat angles P-C4'-P energy: -37.466
tors. eta vs tors. theta energy: -100.733
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: 5, replica: 2
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1002.444625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.444625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.516214 (E_RNA)
where:
Base-Base interactions energy: -635.826
where: short stacking energy: -275.363
Base-Backbone interact. energy: -0.289
local terms energy: -370.401232
where:
bonds (distance) C4'-P energy: -84.616
bonds (distance) P-C4' energy: -65.663
flat angles C4'-P-C4' energy: -79.863
flat angles P-C4'-P energy: -52.725
tors. eta vs tors. theta energy: -87.535
Dist. restrs. and SS energy: 4.072 (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: 9
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -939.835463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.835463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.576227 (E_RNA)
where:
Base-Base interactions energy: -604.053
where: short stacking energy: -248.037
Base-Backbone interact. energy: -0.929
local terms energy: -338.593670
where:
bonds (distance) C4'-P energy: -75.013
bonds (distance) P-C4' energy: -72.527
flat angles C4'-P-C4' energy: -69.144
flat angles P-C4'-P energy: -47.108
tors. eta vs tors. theta energy: -74.802
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -885.605582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.605582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.286616 (E_RNA)
where:
Base-Base interactions energy: -566.459
where: short stacking energy: -245.597
Base-Backbone interact. energy: -0.862
local terms energy: -322.965286
where:
bonds (distance) C4'-P energy: -74.856
bonds (distance) P-C4' energy: -67.668
flat angles C4'-P-C4' energy: -67.563
flat angles P-C4'-P energy: -46.841
tors. eta vs tors. theta energy: -66.037
Dist. restrs. and SS energy: 4.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -852.844120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.844120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.656717 (E_RNA)
where:
Base-Base interactions energy: -540.732
where: short stacking energy: -229.435
Base-Backbone interact. energy: -0.890
local terms energy: -316.034177
where:
bonds (distance) C4'-P energy: -65.158
bonds (distance) P-C4' energy: -68.157
flat angles C4'-P-C4' energy: -77.922
flat angles P-C4'-P energy: -49.457
tors. eta vs tors. theta energy: -55.340
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: 9, replica: 6
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -753.035890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.035890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.203364 (E_RNA)
where:
Base-Base interactions energy: -469.479
where: short stacking energy: -194.905
Base-Backbone interact. energy: 4.798
local terms energy: -295.521674
where:
bonds (distance) C4'-P energy: -65.933
bonds (distance) P-C4' energy: -70.315
flat angles C4'-P-C4' energy: -67.702
flat angles P-C4'-P energy: -40.910
tors. eta vs tors. theta energy: -50.662
Dist. restrs. and SS energy: 7.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -707.383759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.383759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.985073 (E_RNA)
where:
Base-Base interactions energy: -433.452
where: short stacking energy: -173.478
Base-Backbone interact. energy: 0.099
local terms energy: -286.632454
where:
bonds (distance) C4'-P energy: -72.713
bonds (distance) P-C4' energy: -60.124
flat angles C4'-P-C4' energy: -68.192
flat angles P-C4'-P energy: -40.449
tors. eta vs tors. theta energy: -45.154
Dist. restrs. and SS energy: 12.601 (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: 3
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1293.848053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.848053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.487904 (E_RNA)
where:
Base-Base interactions energy: -870.106
where: short stacking energy: -345.425
Base-Backbone interact. energy: -1.550
local terms energy: -425.831851
where:
bonds (distance) C4'-P energy: -82.993
bonds (distance) P-C4' energy: -79.104
flat angles C4'-P-C4' energy: -89.308
flat angles P-C4'-P energy: -60.238
tors. eta vs tors. theta energy: -114.189
Dist. restrs. and SS energy: 3.640 (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: 4
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1280.032362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.032362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.971018 (E_RNA)
where:
Base-Base interactions energy: -865.305
where: short stacking energy: -360.007
Base-Backbone interact. energy: -2.365
local terms energy: -417.301096
where:
bonds (distance) C4'-P energy: -69.205
bonds (distance) P-C4' energy: -78.271
flat angles C4'-P-C4' energy: -84.567
flat angles P-C4'-P energy: -67.047
tors. eta vs tors. theta energy: -118.211
Dist. restrs. and SS energy: 4.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1139.403935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.403935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.144368 (E_RNA)
where:
Base-Base interactions energy: -762.486
where: short stacking energy: -293.735
Base-Backbone interact. energy: -0.991
local terms energy: -379.666859
where:
bonds (distance) C4'-P energy: -74.085
bonds (distance) P-C4' energy: -72.108
flat angles C4'-P-C4' energy: -79.721
flat angles P-C4'-P energy: -54.976
tors. eta vs tors. theta energy: -98.778
Dist. restrs. and SS energy: 3.740 (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: 10
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1167.540047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.540047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.713479 (E_RNA)
where:
Base-Base interactions energy: -777.989
where: short stacking energy: -308.237
Base-Backbone interact. energy: 0.752
local terms energy: -393.476225
where:
bonds (distance) C4'-P energy: -67.412
bonds (distance) P-C4' energy: -71.117
flat angles C4'-P-C4' energy: -81.380
flat angles P-C4'-P energy: -62.509
tors. eta vs tors. theta energy: -111.058
Dist. restrs. and SS energy: 3.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1045.449414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.449414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.105559 (E_RNA)
where:
Base-Base interactions energy: -690.104
where: short stacking energy: -272.870
Base-Backbone interact. energy: -1.616
local terms energy: -358.385287
where:
bonds (distance) C4'-P energy: -80.381
bonds (distance) P-C4' energy: -68.739
flat angles C4'-P-C4' energy: -77.215
flat angles P-C4'-P energy: -51.635
tors. eta vs tors. theta energy: -80.415
Dist. restrs. and SS energy: 4.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -967.625135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.625135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.089313 (E_RNA)
where:
Base-Base interactions energy: -647.929
where: short stacking energy: -274.327
Base-Backbone interact. energy: -0.985
local terms energy: -323.175229
where:
bonds (distance) C4'-P energy: -56.522
bonds (distance) P-C4' energy: -71.873
flat angles C4'-P-C4' energy: -74.147
flat angles P-C4'-P energy: -37.459
tors. eta vs tors. theta energy: -83.174
Dist. restrs. and SS energy: 4.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -852.760059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.760059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.153692 (E_RNA)
where:
Base-Base interactions energy: -529.151
where: short stacking energy: -227.891
Base-Backbone interact. energy: 0.378
local terms energy: -329.380401
where:
bonds (distance) C4'-P energy: -69.207
bonds (distance) P-C4' energy: -77.865
flat angles C4'-P-C4' energy: -76.543
flat angles P-C4'-P energy: -42.068
tors. eta vs tors. theta energy: -63.697
Dist. restrs. and SS energy: 5.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -819.160749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.160749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.123758 (E_RNA)
where:
Base-Base interactions energy: -528.331
where: short stacking energy: -210.803
Base-Backbone interact. energy: 0.456
local terms energy: -296.249017
where:
bonds (distance) C4'-P energy: -70.498
bonds (distance) P-C4' energy: -69.105
flat angles C4'-P-C4' energy: -61.907
flat angles P-C4'-P energy: -35.977
tors. eta vs tors. theta energy: -58.762
Dist. restrs. and SS energy: 4.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -757.551366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.551366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.700349 (E_RNA)
where:
Base-Base interactions energy: -486.739
where: short stacking energy: -188.593
Base-Backbone interact. energy: -1.970
local terms energy: -273.992020
where:
bonds (distance) C4'-P energy: -72.008
bonds (distance) P-C4' energy: -57.649
flat angles C4'-P-C4' energy: -53.000
flat angles P-C4'-P energy: -43.229
tors. eta vs tors. theta energy: -48.107
Dist. restrs. and SS energy: 5.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -693.190875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.190875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.452472 (E_RNA)
where:
Base-Base interactions energy: -426.142
where: short stacking energy: -162.164
Base-Backbone interact. energy: -4.422
local terms energy: -269.887837
where:
bonds (distance) C4'-P energy: -54.288
bonds (distance) P-C4' energy: -65.099
flat angles C4'-P-C4' energy: -61.887
flat angles P-C4'-P energy: -44.639
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 7.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1291.525171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.525171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.525457 (E_RNA)
where:
Base-Base interactions energy: -882.239
where: short stacking energy: -335.285
Base-Backbone interact. energy: -2.476
local terms energy: -411.810862
where:
bonds (distance) C4'-P energy: -78.761
bonds (distance) P-C4' energy: -81.281
flat angles C4'-P-C4' energy: -83.771
flat angles P-C4'-P energy: -61.809
tors. eta vs tors. theta energy: -106.189
Dist. restrs. and SS energy: 5.000 (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: 4
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1291.617882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.617882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.566041 (E_RNA)
where:
Base-Base interactions energy: -864.548
where: short stacking energy: -366.827
Base-Backbone interact. energy: -1.157
local terms energy: -429.861523
where:
bonds (distance) C4'-P energy: -79.274
bonds (distance) P-C4' energy: -79.208
flat angles C4'-P-C4' energy: -87.864
flat angles P-C4'-P energy: -64.342
tors. eta vs tors. theta energy: -119.174
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: 3, replica: 7
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1173.418193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.418193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.197715 (E_RNA)
where:
Base-Base interactions energy: -788.457
where: short stacking energy: -319.810
Base-Backbone interact. energy: -0.506
local terms energy: -388.235258
where:
bonds (distance) C4'-P energy: -68.949
bonds (distance) P-C4' energy: -70.836
flat angles C4'-P-C4' energy: -87.797
flat angles P-C4'-P energy: -57.605
tors. eta vs tors. theta energy: -103.048
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1194.175053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.175053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.116826 (E_RNA)
where:
Base-Base interactions energy: -796.885
where: short stacking energy: -337.101
Base-Backbone interact. energy: -1.356
local terms energy: -400.875496
where:
bonds (distance) C4'-P energy: -65.174
bonds (distance) P-C4' energy: -74.140
flat angles C4'-P-C4' energy: -76.749
flat angles P-C4'-P energy: -66.249
tors. eta vs tors. theta energy: -118.564
Dist. restrs. and SS energy: 4.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1000.628455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.628455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.752555 (E_RNA)
where:
Base-Base interactions energy: -643.563
where: short stacking energy: -260.022
Base-Backbone interact. energy: -1.539
local terms energy: -359.649845
where:
bonds (distance) C4'-P energy: -76.737
bonds (distance) P-C4' energy: -73.403
flat angles C4'-P-C4' energy: -78.687
flat angles P-C4'-P energy: -51.674
tors. eta vs tors. theta energy: -79.149
Dist. restrs. and SS energy: 4.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -869.153893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.153893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.947804 (E_RNA)
where:
Base-Base interactions energy: -533.140
where: short stacking energy: -221.364
Base-Backbone interact. energy: 1.449
local terms energy: -341.256883
where:
bonds (distance) C4'-P energy: -67.911
bonds (distance) P-C4' energy: -69.239
flat angles C4'-P-C4' energy: -79.406
flat angles P-C4'-P energy: -61.116
tors. eta vs tors. theta energy: -63.584
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -929.901849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.901849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.591337 (E_RNA)
where:
Base-Base interactions energy: -607.196
where: short stacking energy: -264.172
Base-Backbone interact. energy: -0.394
local terms energy: -327.000539
where:
bonds (distance) C4'-P energy: -57.929
bonds (distance) P-C4' energy: -63.267
flat angles C4'-P-C4' energy: -69.857
flat angles P-C4'-P energy: -48.940
tors. eta vs tors. theta energy: -87.008
Dist. restrs. and SS energy: 4.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -850.803184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.803184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.036772 (E_RNA)
where:
Base-Base interactions energy: -555.055
where: short stacking energy: -229.481
Base-Backbone interact. energy: -2.318
local terms energy: -299.663927
where:
bonds (distance) C4'-P energy: -60.355
bonds (distance) P-C4' energy: -67.299
flat angles C4'-P-C4' energy: -61.731
flat angles P-C4'-P energy: -41.841
tors. eta vs tors. theta energy: -68.438
Dist. restrs. and SS energy: 6.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -782.144561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.496725 (E_RNA)
where:
Base-Base interactions energy: -498.302
where: short stacking energy: -211.654
Base-Backbone interact. energy: -0.585
local terms energy: -291.610322
where:
bonds (distance) C4'-P energy: -67.324
bonds (distance) P-C4' energy: -66.007
flat angles C4'-P-C4' energy: -57.286
flat angles P-C4'-P energy: -42.960
tors. eta vs tors. theta energy: -58.034
Dist. restrs. and SS energy: 8.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -687.872728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.872728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.767744 (E_RNA)
where:
Base-Base interactions energy: -430.322
where: short stacking energy: -159.950
Base-Backbone interact. energy: 0.281
local terms energy: -271.726441
where:
bonds (distance) C4'-P energy: -66.709
bonds (distance) P-C4' energy: -67.792
flat angles C4'-P-C4' energy: -67.050
flat angles P-C4'-P energy: -32.671
tors. eta vs tors. theta energy: -37.504
Dist. restrs. and SS energy: 13.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1296.606184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.606184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.656442 (E_RNA)
where:
Base-Base interactions energy: -870.232
where: short stacking energy: -354.155
Base-Backbone interact. energy: -1.623
local terms energy: -428.802324
where:
bonds (distance) C4'-P energy: -69.459
bonds (distance) P-C4' energy: -85.569
flat angles C4'-P-C4' energy: -94.175
flat angles P-C4'-P energy: -58.686
tors. eta vs tors. theta energy: -120.913
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1288.312241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.312241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.849168 (E_RNA)
where:
Base-Base interactions energy: -882.642
where: short stacking energy: -355.715
Base-Backbone interact. energy: -2.672
local terms energy: -407.534596
where:
bonds (distance) C4'-P energy: -67.324
bonds (distance) P-C4' energy: -74.775
flat angles C4'-P-C4' energy: -83.016
flat angles P-C4'-P energy: -65.904
tors. eta vs tors. theta energy: -116.516
Dist. restrs. and SS energy: 4.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1208.745209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.745209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.385478 (E_RNA)
where:
Base-Base interactions energy: -811.088
where: short stacking energy: -338.822
Base-Backbone interact. energy: -1.054
local terms energy: -401.242723
where:
bonds (distance) C4'-P energy: -71.447
bonds (distance) P-C4' energy: -69.014
flat angles C4'-P-C4' energy: -79.414
flat angles P-C4'-P energy: -67.304
tors. eta vs tors. theta energy: -114.064
Dist. restrs. and SS energy: 4.640 (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: 7
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1172.359175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.359175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.668789 (E_RNA)
where:
Base-Base interactions energy: -775.693
where: short stacking energy: -311.118
Base-Backbone interact. energy: -1.027
local terms energy: -402.948642
where:
bonds (distance) C4'-P energy: -69.246
bonds (distance) P-C4' energy: -81.926
flat angles C4'-P-C4' energy: -88.235
flat angles P-C4'-P energy: -56.243
tors. eta vs tors. theta energy: -107.299
Dist. restrs. and SS energy: 7.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1010.838962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.838962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.711486 (E_RNA)
where:
Base-Base interactions energy: -667.556
where: short stacking energy: -283.652
Base-Backbone interact. energy: 1.329
local terms energy: -349.484743
where:
bonds (distance) C4'-P energy: -75.267
bonds (distance) P-C4' energy: -62.138
flat angles C4'-P-C4' energy: -75.021
flat angles P-C4'-P energy: -48.961
tors. eta vs tors. theta energy: -88.098
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: 6, replica: 1
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -873.760186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.760186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.448376 (E_RNA)
where:
Base-Base interactions energy: -540.323
where: short stacking energy: -223.470
Base-Backbone interact. energy: -0.531
local terms energy: -337.594958
where:
bonds (distance) C4'-P energy: -74.797
bonds (distance) P-C4' energy: -82.034
flat angles C4'-P-C4' energy: -79.971
flat angles P-C4'-P energy: -35.833
tors. eta vs tors. theta energy: -64.959
Dist. restrs. and SS energy: 4.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -902.368262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.368262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.997274 (E_RNA)
where:
Base-Base interactions energy: -568.914
where: short stacking energy: -228.178
Base-Backbone interact. energy: -0.565
local terms energy: -339.517691
where:
bonds (distance) C4'-P energy: -80.641
bonds (distance) P-C4' energy: -71.656
flat angles C4'-P-C4' energy: -70.410
flat angles P-C4'-P energy: -49.225
tors. eta vs tors. theta energy: -67.586
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -801.619626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.619626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.688777 (E_RNA)
where:
Base-Base interactions energy: -517.190
where: short stacking energy: -210.385
Base-Backbone interact. energy: 0.136
local terms energy: -292.634892
where:
bonds (distance) C4'-P energy: -58.274
bonds (distance) P-C4' energy: -57.195
flat angles C4'-P-C4' energy: -75.230
flat angles P-C4'-P energy: -42.858
tors. eta vs tors. theta energy: -59.078
Dist. restrs. and SS energy: 8.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -772.442944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.442944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.580671 (E_RNA)
where:
Base-Base interactions energy: -479.526
where: short stacking energy: -204.513
Base-Backbone interact. energy: 0.032
local terms energy: -299.087052
where:
bonds (distance) C4'-P energy: -75.576
bonds (distance) P-C4' energy: -58.038
flat angles C4'-P-C4' energy: -62.264
flat angles P-C4'-P energy: -37.958
tors. eta vs tors. theta energy: -65.251
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: 10, replica: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -692.079002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.079002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.420188 (E_RNA)
where:
Base-Base interactions energy: -448.493
where: short stacking energy: -162.497
Base-Backbone interact. energy: 1.308
local terms energy: -253.234767
where:
bonds (distance) C4'-P energy: -59.196
bonds (distance) P-C4' energy: -56.298
flat angles C4'-P-C4' energy: -64.730
flat angles P-C4'-P energy: -43.001
tors. eta vs tors. theta energy: -30.011
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: 1, replica: 4
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1274.624317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.624317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.301563 (E_RNA)
where:
Base-Base interactions energy: -863.788
where: short stacking energy: -327.072
Base-Backbone interact. energy: -0.512
local terms energy: -415.001001
where:
bonds (distance) C4'-P energy: -78.683
bonds (distance) P-C4' energy: -70.857
flat angles C4'-P-C4' energy: -89.467
flat angles P-C4'-P energy: -66.430
tors. eta vs tors. theta energy: -109.563
Dist. restrs. and SS energy: 4.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1255.876665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.876665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.668007 (E_RNA)
where:
Base-Base interactions energy: -868.908
where: short stacking energy: -321.184
Base-Backbone interact. energy: -3.411
local terms energy: -388.349263
where:
bonds (distance) C4'-P energy: -61.525
bonds (distance) P-C4' energy: -75.763
flat angles C4'-P-C4' energy: -86.913
flat angles P-C4'-P energy: -56.344
tors. eta vs tors. theta energy: -107.804
Dist. restrs. and SS energy: 4.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1188.237379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.237379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.442002 (E_RNA)
where:
Base-Base interactions energy: -801.818
where: short stacking energy: -343.171
Base-Backbone interact. energy: -1.674
local terms energy: -388.950111
where:
bonds (distance) C4'-P energy: -74.213
bonds (distance) P-C4' energy: -66.911
flat angles C4'-P-C4' energy: -84.100
flat angles P-C4'-P energy: -45.545
tors. eta vs tors. theta energy: -118.180
Dist. restrs. and SS energy: 4.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1154.535001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.535001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.065526 (E_RNA)
where:
Base-Base interactions energy: -781.796
where: short stacking energy: -315.477
Base-Backbone interact. energy: -2.340
local terms energy: -375.929118
where:
bonds (distance) C4'-P energy: -81.312
bonds (distance) P-C4' energy: -57.729
flat angles C4'-P-C4' energy: -83.084
flat angles P-C4'-P energy: -45.816
tors. eta vs tors. theta energy: -107.987
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: 5, replica: 9
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1021.480859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.480859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.924334 (E_RNA)
where:
Base-Base interactions energy: -679.258
where: short stacking energy: -301.910
Base-Backbone interact. energy: -1.180
local terms energy: -346.486724
where:
bonds (distance) C4'-P energy: -48.719
bonds (distance) P-C4' energy: -68.993
flat angles C4'-P-C4' energy: -77.512
flat angles P-C4'-P energy: -52.876
tors. eta vs tors. theta energy: -98.387
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -957.800661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.800661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.917947 (E_RNA)
where:
Base-Base interactions energy: -625.604
where: short stacking energy: -278.942
Base-Backbone interact. energy: 5.245
local terms energy: -342.559632
where:
bonds (distance) C4'-P energy: -75.219
bonds (distance) P-C4' energy: -73.730
flat angles C4'-P-C4' energy: -76.573
flat angles P-C4'-P energy: -34.989
tors. eta vs tors. theta energy: -82.048
Dist. restrs. and SS energy: 5.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -862.808698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.808698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.168811 (E_RNA)
where:
Base-Base interactions energy: -524.642
where: short stacking energy: -211.492
Base-Backbone interact. energy: 2.494
local terms energy: -346.021171
where:
bonds (distance) C4'-P energy: -73.146
bonds (distance) P-C4' energy: -82.389
flat angles C4'-P-C4' energy: -77.686
flat angles P-C4'-P energy: -47.127
tors. eta vs tors. theta energy: -65.673
Dist. restrs. and SS energy: 5.360 (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: 5
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -805.596927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.596927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.882991 (E_RNA)
where:
Base-Base interactions energy: -514.913
where: short stacking energy: -216.863
Base-Backbone interact. energy: 0.413
local terms energy: -296.383111
where:
bonds (distance) C4'-P energy: -61.627
bonds (distance) P-C4' energy: -66.351
flat angles C4'-P-C4' energy: -76.661
flat angles P-C4'-P energy: -37.275
tors. eta vs tors. theta energy: -54.470
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -779.321136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.321136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.841522 (E_RNA)
where:
Base-Base interactions energy: -494.409
where: short stacking energy: -223.907
Base-Backbone interact. energy: -0.966
local terms energy: -288.466164
where:
bonds (distance) C4'-P energy: -70.289
bonds (distance) P-C4' energy: -51.138
flat angles C4'-P-C4' energy: -68.769
flat angles P-C4'-P energy: -43.936
tors. eta vs tors. theta energy: -54.334
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: 10, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -686.700416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.700416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.351805 (E_RNA)
where:
Base-Base interactions energy: -439.751
where: short stacking energy: -180.131
Base-Backbone interact. energy: -2.425
local terms energy: -252.176216
where:
bonds (distance) C4'-P energy: -52.716
bonds (distance) P-C4' energy: -77.016
flat angles C4'-P-C4' energy: -44.234
flat angles P-C4'-P energy: -38.319
tors. eta vs tors. theta energy: -39.891
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: 1, replica: 3
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1277.552347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.552347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.190555 (E_RNA)
where:
Base-Base interactions energy: -869.785
where: short stacking energy: -332.801
Base-Backbone interact. energy: -3.649
local terms energy: -409.756707
where:
bonds (distance) C4'-P energy: -77.745
bonds (distance) P-C4' energy: -83.904
flat angles C4'-P-C4' energy: -78.034
flat angles P-C4'-P energy: -64.653
tors. eta vs tors. theta energy: -105.421
Dist. restrs. and SS energy: 5.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1266.156191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.156191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.710208 (E_RNA)
where:
Base-Base interactions energy: -851.461
where: short stacking energy: -350.511
Base-Backbone interact. energy: -3.028
local terms energy: -415.220967
where:
bonds (distance) C4'-P energy: -80.105
bonds (distance) P-C4' energy: -79.444
flat angles C4'-P-C4' energy: -86.223
flat angles P-C4'-P energy: -52.845
tors. eta vs tors. theta energy: -116.604
Dist. restrs. and SS energy: 3.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1187.434787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.499231 (E_RNA)
where:
Base-Base interactions energy: -781.399
where: short stacking energy: -313.445
Base-Backbone interact. energy: -2.372
local terms energy: -408.728023
where:
bonds (distance) C4'-P energy: -74.071
bonds (distance) P-C4' energy: -80.074
flat angles C4'-P-C4' energy: -85.236
flat angles P-C4'-P energy: -64.605
tors. eta vs tors. theta energy: -104.742
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1147.271623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.271623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.050727 (E_RNA)
where:
Base-Base interactions energy: -743.378
where: short stacking energy: -319.903
Base-Backbone interact. energy: 0.274
local terms energy: -407.946217
where:
bonds (distance) C4'-P energy: -74.591
bonds (distance) P-C4' energy: -84.138
flat angles C4'-P-C4' energy: -85.873
flat angles P-C4'-P energy: -50.148
tors. eta vs tors. theta energy: -113.197
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: 5, replica: 2
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1007.079353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.079353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.155530 (E_RNA)
where:
Base-Base interactions energy: -638.337
where: short stacking energy: -284.390
Base-Backbone interact. energy: -0.424
local terms energy: -372.393787
where:
bonds (distance) C4'-P energy: -89.172
bonds (distance) P-C4' energy: -65.070
flat angles C4'-P-C4' energy: -86.033
flat angles P-C4'-P energy: -45.035
tors. eta vs tors. theta energy: -87.084
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: 6, replica: 9
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -980.039839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.039839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.971878 (E_RNA)
where:
Base-Base interactions energy: -661.549
where: short stacking energy: -263.776
Base-Backbone interact. energy: -1.933
local terms energy: -319.489543
where:
bonds (distance) C4'-P energy: -56.224
bonds (distance) P-C4' energy: -77.705
flat angles C4'-P-C4' energy: -66.161
flat angles P-C4'-P energy: -36.700
tors. eta vs tors. theta energy: -82.699
Dist. restrs. and SS energy: 2.932 (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: 5
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -859.063725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.063725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.118539 (E_RNA)
where:
Base-Base interactions energy: -536.194
where: short stacking energy: -223.468
Base-Backbone interact. energy: -0.424
local terms energy: -327.500221
where:
bonds (distance) C4'-P energy: -69.547
bonds (distance) P-C4' energy: -74.247
flat angles C4'-P-C4' energy: -66.832
flat angles P-C4'-P energy: -55.510
tors. eta vs tors. theta energy: -61.363
Dist. restrs. and SS energy: 5.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -824.468120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.468120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.046532 (E_RNA)
where:
Base-Base interactions energy: -542.158
where: short stacking energy: -205.544
Base-Backbone interact. energy: -1.622
local terms energy: -286.265973
where:
bonds (distance) C4'-P energy: -42.863
bonds (distance) P-C4' energy: -62.609
flat angles C4'-P-C4' energy: -73.312
flat angles P-C4'-P energy: -47.729
tors. eta vs tors. theta energy: -59.754
Dist. restrs. and SS energy: 5.578 (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: 138
Temperature: 1.300000
Total energy: -783.432517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.432517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.589809 (E_RNA)
where:
Base-Base interactions energy: -495.511
where: short stacking energy: -189.752
Base-Backbone interact. energy: -0.966
local terms energy: -293.113421
where:
bonds (distance) C4'-P energy: -65.382
bonds (distance) P-C4' energy: -80.457
flat angles C4'-P-C4' energy: -60.926
flat angles P-C4'-P energy: -31.312
tors. eta vs tors. theta energy: -55.036
Dist. restrs. and SS energy: 6.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -722.732776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.732776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.272175 (E_RNA)
where:
Base-Base interactions energy: -469.117
where: short stacking energy: -199.641
Base-Backbone interact. energy: -0.227
local terms energy: -260.927884
where:
bonds (distance) C4'-P energy: -41.132
bonds (distance) P-C4' energy: -53.384
flat angles C4'-P-C4' energy: -76.847
flat angles P-C4'-P energy: -34.126
tors. eta vs tors. theta energy: -55.439
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: 1, replica: 3
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1306.372223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.372223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.710015 (E_RNA)
where:
Base-Base interactions energy: -885.428
where: short stacking energy: -327.277
Base-Backbone interact. energy: -1.660
local terms energy: -423.622281
where:
bonds (distance) C4'-P energy: -76.320
bonds (distance) P-C4' energy: -82.786
flat angles C4'-P-C4' energy: -87.473
flat angles P-C4'-P energy: -63.144
tors. eta vs tors. theta energy: -113.899
Dist. restrs. and SS energy: 4.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1250.792347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.792347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.232169 (E_RNA)
where:
Base-Base interactions energy: -852.958
where: short stacking energy: -347.366
Base-Backbone interact. energy: -1.352
local terms energy: -400.922961
where:
bonds (distance) C4'-P energy: -76.497
bonds (distance) P-C4' energy: -76.153
flat angles C4'-P-C4' energy: -87.527
flat angles P-C4'-P energy: -57.212
tors. eta vs tors. theta energy: -103.534
Dist. restrs. and SS energy: 4.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1219.522714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.522714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.825474 (E_RNA)
where:
Base-Base interactions energy: -824.041
where: short stacking energy: -333.915
Base-Backbone interact. energy: -1.475
local terms energy: -401.309281
where:
bonds (distance) C4'-P energy: -74.408
bonds (distance) P-C4' energy: -77.072
flat angles C4'-P-C4' energy: -85.775
flat angles P-C4'-P energy: -54.748
tors. eta vs tors. theta energy: -109.306
Dist. restrs. and SS energy: 7.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1141.996355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.996355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.375071 (E_RNA)
where:
Base-Base interactions energy: -767.733
where: short stacking energy: -329.464
Base-Backbone interact. energy: -0.494
local terms energy: -378.147433
where:
bonds (distance) C4'-P energy: -72.285
bonds (distance) P-C4' energy: -71.764
flat angles C4'-P-C4' energy: -79.965
flat angles P-C4'-P energy: -47.013
tors. eta vs tors. theta energy: -107.120
Dist. restrs. and SS energy: 4.379 (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: 2
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -971.356197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.356197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.817688 (E_RNA)
where:
Base-Base interactions energy: -612.864
where: short stacking energy: -261.315
Base-Backbone interact. energy: -0.770
local terms energy: -362.183578
where:
bonds (distance) C4'-P energy: -68.597
bonds (distance) P-C4' energy: -77.436
flat angles C4'-P-C4' energy: -84.392
flat angles P-C4'-P energy: -48.622
tors. eta vs tors. theta energy: -83.136
Dist. restrs. and SS energy: 4.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -915.252156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.252156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.147614 (E_RNA)
where:
Base-Base interactions energy: -565.916
where: short stacking energy: -223.698
Base-Backbone interact. energy: -1.706
local terms energy: -353.525636
where:
bonds (distance) C4'-P energy: -72.222
bonds (distance) P-C4' energy: -77.419
flat angles C4'-P-C4' energy: -74.853
flat angles P-C4'-P energy: -53.520
tors. eta vs tors. theta energy: -75.512
Dist. restrs. and SS energy: 5.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -933.952914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.952914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.722985 (E_RNA)
where:
Base-Base interactions energy: -605.425
where: short stacking energy: -237.430
Base-Backbone interact. energy: 0.548
local terms energy: -333.846614
where:
bonds (distance) C4'-P energy: -71.890
bonds (distance) P-C4' energy: -64.209
flat angles C4'-P-C4' energy: -69.977
flat angles P-C4'-P energy: -55.839
tors. eta vs tors. theta energy: -71.932
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: 8, replica: 1
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -830.044795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.044795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.107982 (E_RNA)
where:
Base-Base interactions energy: -527.033
where: short stacking energy: -223.473
Base-Backbone interact. energy: -0.864
local terms energy: -304.211266
where:
bonds (distance) C4'-P energy: -53.518
bonds (distance) P-C4' energy: -70.275
flat angles C4'-P-C4' energy: -68.894
flat angles P-C4'-P energy: -45.949
tors. eta vs tors. theta energy: -65.575
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -744.716105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.716105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.518055 (E_RNA)
where:
Base-Base interactions energy: -476.358
where: short stacking energy: -202.819
Base-Backbone interact. energy: -0.714
local terms energy: -271.445779
where:
bonds (distance) C4'-P energy: -52.880
bonds (distance) P-C4' energy: -57.888
flat angles C4'-P-C4' energy: -68.549
flat angles P-C4'-P energy: -47.138
tors. eta vs tors. theta energy: -44.991
Dist. restrs. and SS energy: 3.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -686.117716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.117716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.956968 (E_RNA)
where:
Base-Base interactions energy: -425.210
where: short stacking energy: -174.440
Base-Backbone interact. energy: -2.431
local terms energy: -267.316334
where:
bonds (distance) C4'-P energy: -65.132
bonds (distance) P-C4' energy: -62.401
flat angles C4'-P-C4' energy: -57.331
flat angles P-C4'-P energy: -37.696
tors. eta vs tors. theta energy: -44.756
Dist. restrs. and SS energy: 8.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1288.398234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.398234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.827544 (E_RNA)
where:
Base-Base interactions energy: -889.221
where: short stacking energy: -339.437
Base-Backbone interact. energy: -4.186
local terms energy: -399.420743
where:
bonds (distance) C4'-P energy: -71.672
bonds (distance) P-C4' energy: -75.923
flat angles C4'-P-C4' energy: -79.610
flat angles P-C4'-P energy: -58.311
tors. eta vs tors. theta energy: -113.904
Dist. restrs. and SS energy: 4.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1263.856005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.856005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.698148 (E_RNA)
where:
Base-Base interactions energy: -859.081
where: short stacking energy: -342.154
Base-Backbone interact. energy: -2.604
local terms energy: -405.013250
where:
bonds (distance) C4'-P energy: -83.666
bonds (distance) P-C4' energy: -75.662
flat angles C4'-P-C4' energy: -80.167
flat angles P-C4'-P energy: -47.355
tors. eta vs tors. theta energy: -118.163
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1174.371420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.371420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.738038 (E_RNA)
where:
Base-Base interactions energy: -789.963
where: short stacking energy: -319.092
Base-Backbone interact. energy: 1.572
local terms energy: -390.346684
where:
bonds (distance) C4'-P energy: -71.614
bonds (distance) P-C4' energy: -65.095
flat angles C4'-P-C4' energy: -93.585
flat angles P-C4'-P energy: -53.884
tors. eta vs tors. theta energy: -106.170
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1176.467517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.467517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.145980 (E_RNA)
where:
Base-Base interactions energy: -797.754
where: short stacking energy: -324.518
Base-Backbone interact. energy: -1.835
local terms energy: -381.557078
where:
bonds (distance) C4'-P energy: -67.774
bonds (distance) P-C4' energy: -72.395
flat angles C4'-P-C4' energy: -84.700
flat angles P-C4'-P energy: -49.394
tors. eta vs tors. theta energy: -107.294
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -961.757594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.757594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.796770 (E_RNA)
where:
Base-Base interactions energy: -637.609
where: short stacking energy: -287.127
Base-Backbone interact. energy: 1.517
local terms energy: -329.704695
where:
bonds (distance) C4'-P energy: -64.100
bonds (distance) P-C4' energy: -65.049
flat angles C4'-P-C4' energy: -62.478
flat angles P-C4'-P energy: -50.246
tors. eta vs tors. theta energy: -87.831
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: 6, replica: 5
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -927.578176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.578176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.115562 (E_RNA)
where:
Base-Base interactions energy: -581.021
where: short stacking energy: -239.954
Base-Backbone interact. energy: 2.245
local terms energy: -353.339662
where:
bonds (distance) C4'-P energy: -64.343
bonds (distance) P-C4' energy: -76.879
flat angles C4'-P-C4' energy: -84.324
flat angles P-C4'-P energy: -57.952
tors. eta vs tors. theta energy: -69.841
Dist. restrs. and SS energy: 4.537 (S_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: 140
Temperature: 1.200000
Total energy: -918.276515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.276515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.339568 (E_RNA)
where:
Base-Base interactions energy: -583.695
where: short stacking energy: -229.154
Base-Backbone interact. energy: -0.754
local terms energy: -339.890400
where:
bonds (distance) C4'-P energy: -77.666
bonds (distance) P-C4' energy: -75.154
flat angles C4'-P-C4' energy: -71.359
flat angles P-C4'-P energy: -50.601
tors. eta vs tors. theta energy: -65.110
Dist. restrs. and SS energy: 6.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -833.771298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.771298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.672901 (E_RNA)
where:
Base-Base interactions energy: -542.983
where: short stacking energy: -205.554
Base-Backbone interact. energy: 0.972
local terms energy: -292.662423
where:
bonds (distance) C4'-P energy: -70.342
bonds (distance) P-C4' energy: -56.484
flat angles C4'-P-C4' energy: -73.835
flat angles P-C4'-P energy: -37.059
tors. eta vs tors. theta energy: -54.943
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: 9, replica: 6
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -750.773563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.773563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.464761 (E_RNA)
where:
Base-Base interactions energy: -460.119
where: short stacking energy: -199.487
Base-Backbone interact. energy: -0.938
local terms energy: -297.407728
where:
bonds (distance) C4'-P energy: -62.899
bonds (distance) P-C4' energy: -68.754
flat angles C4'-P-C4' energy: -74.456
flat angles P-C4'-P energy: -31.399
tors. eta vs tors. theta energy: -59.901
Dist. restrs. and SS energy: 7.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -650.874304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.874304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.041466 (E_RNA)
where:
Base-Base interactions energy: -406.177
where: short stacking energy: -143.604
Base-Backbone interact. energy: -1.608
local terms energy: -250.256494
where:
bonds (distance) C4'-P energy: -53.979
bonds (distance) P-C4' energy: -71.007
flat angles C4'-P-C4' energy: -53.861
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 7.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1293.982876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.982876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.750195 (E_RNA)
where:
Base-Base interactions energy: -868.076
where: short stacking energy: -339.370
Base-Backbone interact. energy: -1.882
local terms energy: -428.792294
where:
bonds (distance) C4'-P energy: -83.757
bonds (distance) P-C4' energy: -73.071
flat angles C4'-P-C4' energy: -88.270
flat angles P-C4'-P energy: -64.966
tors. eta vs tors. theta energy: -118.728
Dist. restrs. and SS energy: 4.767 (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: 4
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1268.332585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.332585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.514413 (E_RNA)
where:
Base-Base interactions energy: -876.807
where: short stacking energy: -357.128
Base-Backbone interact. energy: 0.929
local terms energy: -396.636938
where:
bonds (distance) C4'-P energy: -65.953
bonds (distance) P-C4' energy: -88.308
flat angles C4'-P-C4' energy: -81.291
flat angles P-C4'-P energy: -39.966
tors. eta vs tors. theta energy: -121.119
Dist. restrs. and SS energy: 4.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1170.577282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.577282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.866966 (E_RNA)
where:
Base-Base interactions energy: -802.671
where: short stacking energy: -327.167
Base-Backbone interact. energy: 2.698
local terms energy: -374.893801
where:
bonds (distance) C4'-P energy: -65.540
bonds (distance) P-C4' energy: -64.828
flat angles C4'-P-C4' energy: -85.276
flat angles P-C4'-P energy: -54.043
tors. eta vs tors. theta energy: -105.206
Dist. restrs. and SS energy: 4.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1160.876849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.876849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.181293 (E_RNA)
where:
Base-Base interactions energy: -787.394
where: short stacking energy: -328.311
Base-Backbone interact. energy: 1.843
local terms energy: -379.630706
where:
bonds (distance) C4'-P energy: -68.159
bonds (distance) P-C4' energy: -70.600
flat angles C4'-P-C4' energy: -86.649
flat angles P-C4'-P energy: -47.192
tors. eta vs tors. theta energy: -107.031
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -977.618249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.618249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.905182 (E_RNA)
where:
Base-Base interactions energy: -614.799
where: short stacking energy: -264.730
Base-Backbone interact. energy: -3.055
local terms energy: -364.051310
where:
bonds (distance) C4'-P energy: -74.020
bonds (distance) P-C4' energy: -62.317
flat angles C4'-P-C4' energy: -82.840
flat angles P-C4'-P energy: -60.886
tors. eta vs tors. theta energy: -83.988
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: 6, replica: 9
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -961.369114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.369114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.780715 (E_RNA)
where:
Base-Base interactions energy: -644.069
where: short stacking energy: -250.576
Base-Backbone interact. energy: 1.931
local terms energy: -324.642890
where:
bonds (distance) C4'-P energy: -56.338
bonds (distance) P-C4' energy: -84.532
flat angles C4'-P-C4' energy: -69.074
flat angles P-C4'-P energy: -48.728
tors. eta vs tors. theta energy: -65.971
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: 7, replica: 5
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -888.260218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.260218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.268369 (E_RNA)
where:
Base-Base interactions energy: -586.899
where: short stacking energy: -231.064
Base-Backbone interact. energy: 5.603
local terms energy: -311.972386
where:
bonds (distance) C4'-P energy: -81.324
bonds (distance) P-C4' energy: -62.165
flat angles C4'-P-C4' energy: -71.751
flat angles P-C4'-P energy: -31.705
tors. eta vs tors. theta energy: -65.028
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: 8, replica: 1
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -803.004609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.004609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.955761 (E_RNA)
where:
Base-Base interactions energy: -507.454
where: short stacking energy: -197.921
Base-Backbone interact. energy: 3.213
local terms energy: -299.715012
where:
bonds (distance) C4'-P energy: -63.738
bonds (distance) P-C4' energy: -70.835
flat angles C4'-P-C4' energy: -57.869
flat angles P-C4'-P energy: -48.889
tors. eta vs tors. theta energy: -58.384
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -747.359488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.359488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.911258 (E_RNA)
where:
Base-Base interactions energy: -458.676
where: short stacking energy: -181.776
Base-Backbone interact. energy: -2.004
local terms energy: -291.230557
where:
bonds (distance) C4'-P energy: -72.365
bonds (distance) P-C4' energy: -75.776
flat angles C4'-P-C4' energy: -67.397
flat angles P-C4'-P energy: -28.015
tors. eta vs tors. theta energy: -47.679
Dist. restrs. and SS energy: 4.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -691.939181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.939181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.666377 (E_RNA)
where:
Base-Base interactions energy: -419.271
where: short stacking energy: -182.047
Base-Backbone interact. energy: -2.145
local terms energy: -276.250683
where:
bonds (distance) C4'-P energy: -54.384
bonds (distance) P-C4' energy: -73.278
flat angles C4'-P-C4' energy: -58.783
flat angles P-C4'-P energy: -44.826
tors. eta vs tors. theta energy: -44.980
Dist. restrs. and SS energy: 5.727 (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: 4
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1299.255393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.255393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.733845 (E_RNA)
where:
Base-Base interactions energy: -884.481
where: short stacking energy: -356.216
Base-Backbone interact. energy: -1.520
local terms energy: -416.732229
where:
bonds (distance) C4'-P energy: -67.842
bonds (distance) P-C4' energy: -74.263
flat angles C4'-P-C4' energy: -99.382
flat angles P-C4'-P energy: -53.523
tors. eta vs tors. theta energy: -121.722
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1256.688845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.688845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.007844 (E_RNA)
where:
Base-Base interactions energy: -871.628
where: short stacking energy: -306.235
Base-Backbone interact. energy: -5.367
local terms energy: -383.013244
where:
bonds (distance) C4'-P energy: -74.619
bonds (distance) P-C4' energy: -76.051
flat angles C4'-P-C4' energy: -81.548
flat angles P-C4'-P energy: -50.528
tors. eta vs tors. theta energy: -100.268
Dist. restrs. and SS energy: 3.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1168.245272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.245272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.411948 (E_RNA)
where:
Base-Base interactions energy: -786.952
where: short stacking energy: -285.324
Base-Backbone interact. energy: -1.439
local terms energy: -384.020880
where:
bonds (distance) C4'-P energy: -72.624
bonds (distance) P-C4' energy: -84.666
flat angles C4'-P-C4' energy: -78.559
flat angles P-C4'-P energy: -53.595
tors. eta vs tors. theta energy: -94.576
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: 4, replica: 10
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1133.808807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.808807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.233120 (E_RNA)
where:
Base-Base interactions energy: -747.429
where: short stacking energy: -323.195
Base-Backbone interact. energy: -0.438
local terms energy: -391.366522
where:
bonds (distance) C4'-P energy: -83.261
bonds (distance) P-C4' energy: -66.462
flat angles C4'-P-C4' energy: -79.155
flat angles P-C4'-P energy: -60.227
tors. eta vs tors. theta energy: -102.262
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: 2
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1014.538519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.538519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.403998 (E_RNA)
where:
Base-Base interactions energy: -651.734
where: short stacking energy: -290.911
Base-Backbone interact. energy: -0.349
local terms energy: -369.320530
where:
bonds (distance) C4'-P energy: -55.453
bonds (distance) P-C4' energy: -72.171
flat angles C4'-P-C4' energy: -86.325
flat angles P-C4'-P energy: -58.227
tors. eta vs tors. theta energy: -97.145
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: 6, replica: 9
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -972.810930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.142120 (E_RNA)
where:
Base-Base interactions energy: -647.013
where: short stacking energy: -236.480
Base-Backbone interact. energy: -1.791
local terms energy: -328.338218
where:
bonds (distance) C4'-P energy: -69.063
bonds (distance) P-C4' energy: -74.583
flat angles C4'-P-C4' energy: -73.544
flat angles P-C4'-P energy: -44.886
tors. eta vs tors. theta energy: -66.262
Dist. restrs. and SS energy: 4.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -869.664340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.664340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.892483 (E_RNA)
where:
Base-Base interactions energy: -560.804
where: short stacking energy: -232.275
Base-Backbone interact. energy: -1.925
local terms energy: -315.163859
where:
bonds (distance) C4'-P energy: -68.505
bonds (distance) P-C4' energy: -73.574
flat angles C4'-P-C4' energy: -66.870
flat angles P-C4'-P energy: -42.691
tors. eta vs tors. theta energy: -63.524
Dist. restrs. and SS energy: 8.228 (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: 1
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -826.453172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.453172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.352996 (E_RNA)
where:
Base-Base interactions energy: -524.013
where: short stacking energy: -222.720
Base-Backbone interact. energy: -0.792
local terms energy: -304.548601
where:
bonds (distance) C4'-P energy: -67.143
bonds (distance) P-C4' energy: -65.764
flat angles C4'-P-C4' energy: -74.733
flat angles P-C4'-P energy: -44.095
tors. eta vs tors. theta energy: -52.814
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: 9, replica: 8
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -751.382113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.382113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.544815 (E_RNA)
where:
Base-Base interactions energy: -454.432
where: short stacking energy: -202.845
Base-Backbone interact. energy: -1.040
local terms energy: -306.072755
where:
bonds (distance) C4'-P energy: -62.663
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -66.946
flat angles P-C4'-P energy: -38.674
tors. eta vs tors. theta energy: -68.036
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: 10, replica: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -722.940386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.940386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.952895 (E_RNA)
where:
Base-Base interactions energy: -464.320
where: short stacking energy: -165.921
Base-Backbone interact. energy: -1.429
local terms energy: -261.204535
where:
bonds (distance) C4'-P energy: -63.995
bonds (distance) P-C4' energy: -82.178
flat angles C4'-P-C4' energy: -45.875
flat angles P-C4'-P energy: -28.095
tors. eta vs tors. theta energy: -41.061
Dist. restrs. and SS energy: 4.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1307.543033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.543033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.212822 (E_RNA)
where:
Base-Base interactions energy: -896.824
where: short stacking energy: -369.817
Base-Backbone interact. energy: -1.018
local terms energy: -414.371271
where:
bonds (distance) C4'-P energy: -77.259
bonds (distance) P-C4' energy: -78.662
flat angles C4'-P-C4' energy: -86.243
flat angles P-C4'-P energy: -50.122
tors. eta vs tors. theta energy: -122.085
Dist. restrs. and SS energy: 4.670 (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: 3
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1263.304174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.304174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.964989 (E_RNA)
where:
Base-Base interactions energy: -883.760
where: short stacking energy: -329.891
Base-Backbone interact. energy: -2.592
local terms energy: -380.612417
where:
bonds (distance) C4'-P energy: -64.284
bonds (distance) P-C4' energy: -75.435
flat angles C4'-P-C4' energy: -81.866
flat angles P-C4'-P energy: -49.487
tors. eta vs tors. theta energy: -109.540
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1190.127897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.127897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.607643 (E_RNA)
where:
Base-Base interactions energy: -784.450
where: short stacking energy: -320.663
Base-Backbone interact. energy: -1.118
local terms energy: -409.039440
where:
bonds (distance) C4'-P energy: -74.940
bonds (distance) P-C4' energy: -80.613
flat angles C4'-P-C4' energy: -85.919
flat angles P-C4'-P energy: -56.810
tors. eta vs tors. theta energy: -110.757
Dist. restrs. and SS energy: 4.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1144.908163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.908163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.916752 (E_RNA)
where:
Base-Base interactions energy: -756.258
where: short stacking energy: -330.238
Base-Backbone interact. energy: -0.539
local terms energy: -392.119605
where:
bonds (distance) C4'-P energy: -79.390
bonds (distance) P-C4' energy: -69.071
flat angles C4'-P-C4' energy: -83.521
flat angles P-C4'-P energy: -54.145
tors. eta vs tors. theta energy: -105.992
Dist. restrs. and SS energy: 4.009 (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: 2
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1013.815379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.815379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.497903 (E_RNA)
where:
Base-Base interactions energy: -642.973
where: short stacking energy: -270.895
Base-Backbone interact. energy: -1.356
local terms energy: -374.168928
where:
bonds (distance) C4'-P energy: -76.046
bonds (distance) P-C4' energy: -72.113
flat angles C4'-P-C4' energy: -82.945
flat angles P-C4'-P energy: -51.598
tors. eta vs tors. theta energy: -91.467
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: 6, replica: 9
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -973.772400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.772400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.828252 (E_RNA)
where:
Base-Base interactions energy: -642.762
where: short stacking energy: -254.710
Base-Backbone interact. energy: 0.763
local terms energy: -337.829226
where:
bonds (distance) C4'-P energy: -75.709
bonds (distance) P-C4' energy: -76.885
flat angles C4'-P-C4' energy: -70.565
flat angles P-C4'-P energy: -51.887
tors. eta vs tors. theta energy: -62.783
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: 7, replica: 5
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -834.238504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.238504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.799292 (E_RNA)
where:
Base-Base interactions energy: -538.306
where: short stacking energy: -222.973
Base-Backbone interact. energy: -1.371
local terms energy: -299.121869
where:
bonds (distance) C4'-P energy: -63.340
bonds (distance) P-C4' energy: -64.580
flat angles C4'-P-C4' energy: -70.641
flat angles P-C4'-P energy: -43.804
tors. eta vs tors. theta energy: -56.757
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: 8, replica: 1
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -829.635321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.635321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.426718 (E_RNA)
where:
Base-Base interactions energy: -522.185
where: short stacking energy: -218.091
Base-Backbone interact. energy: -0.165
local terms energy: -311.076765
where:
bonds (distance) C4'-P energy: -67.536
bonds (distance) P-C4' energy: -69.323
flat angles C4'-P-C4' energy: -73.115
flat angles P-C4'-P energy: -43.527
tors. eta vs tors. theta energy: -57.576
Dist. restrs. and SS energy: 3.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -705.588898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.588898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.090004 (E_RNA)
where:
Base-Base interactions energy: -435.291
where: short stacking energy: -178.058
Base-Backbone interact. energy: 0.558
local terms energy: -274.356216
where:
bonds (distance) C4'-P energy: -66.195
bonds (distance) P-C4' energy: -61.994
flat angles C4'-P-C4' energy: -59.143
flat angles P-C4'-P energy: -44.115
tors. eta vs tors. theta energy: -42.910
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: 10, replica: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -722.167095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.167095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.830670 (E_RNA)
where:
Base-Base interactions energy: -454.149
where: short stacking energy: -182.754
Base-Backbone interact. energy: 1.800
local terms energy: -277.480899
where:
bonds (distance) C4'-P energy: -73.982
bonds (distance) P-C4' energy: -56.256
flat angles C4'-P-C4' energy: -60.506
flat angles P-C4'-P energy: -39.089
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 7.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1307.551334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.551334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.761050 (E_RNA)
where:
Base-Base interactions energy: -903.168
where: short stacking energy: -356.093
Base-Backbone interact. energy: -1.829
local terms energy: -406.764667
where:
bonds (distance) C4'-P energy: -74.447
bonds (distance) P-C4' energy: -59.610
flat angles C4'-P-C4' energy: -92.380
flat angles P-C4'-P energy: -56.679
tors. eta vs tors. theta energy: -123.649
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1288.227549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.227549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.431764 (E_RNA)
where:
Base-Base interactions energy: -890.853
where: short stacking energy: -322.252
Base-Backbone interact. energy: -3.347
local terms energy: -397.231517
where:
bonds (distance) C4'-P energy: -71.156
bonds (distance) P-C4' energy: -68.235
flat angles C4'-P-C4' energy: -93.455
flat angles P-C4'-P energy: -57.788
tors. eta vs tors. theta energy: -106.597
Dist. restrs. and SS energy: 3.204 (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: 7
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1192.892477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.892477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.219176 (E_RNA)
where:
Base-Base interactions energy: -796.399
where: short stacking energy: -320.682
Base-Backbone interact. energy: -1.361
local terms energy: -399.459023
where:
bonds (distance) C4'-P energy: -79.862
bonds (distance) P-C4' energy: -82.006
flat angles C4'-P-C4' energy: -80.083
flat angles P-C4'-P energy: -53.465
tors. eta vs tors. theta energy: -104.043
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1138.484646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.484646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.145681 (E_RNA)
where:
Base-Base interactions energy: -773.791
where: short stacking energy: -322.111
Base-Backbone interact. energy: 0.129
local terms energy: -368.483706
where:
bonds (distance) C4'-P energy: -80.520
bonds (distance) P-C4' energy: -70.550
flat angles C4'-P-C4' energy: -71.627
flat angles P-C4'-P energy: -45.102
tors. eta vs tors. theta energy: -100.684
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -999.668487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.668487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.469781 (E_RNA)
where:
Base-Base interactions energy: -637.733
where: short stacking energy: -269.497
Base-Backbone interact. energy: -1.050
local terms energy: -366.686561
where:
bonds (distance) C4'-P energy: -69.369
bonds (distance) P-C4' energy: -70.633
flat angles C4'-P-C4' energy: -81.219
flat angles P-C4'-P energy: -55.742
tors. eta vs tors. theta energy: -89.723
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: 2
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -927.453612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.453612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.948534 (E_RNA)
where:
Base-Base interactions energy: -601.229
where: short stacking energy: -278.509
Base-Backbone interact. energy: -0.943
local terms energy: -329.776144
where:
bonds (distance) C4'-P energy: -68.162
bonds (distance) P-C4' energy: -53.521
flat angles C4'-P-C4' energy: -76.972
flat angles P-C4'-P energy: -46.820
tors. eta vs tors. theta energy: -84.301
Dist. restrs. and SS energy: 4.495 (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: 5
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -833.385119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.385119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.936626 (E_RNA)
where:
Base-Base interactions energy: -531.395
where: short stacking energy: -203.437
Base-Backbone interact. energy: 3.105
local terms energy: -309.646586
where:
bonds (distance) C4'-P energy: -64.713
bonds (distance) P-C4' energy: -74.735
flat angles C4'-P-C4' energy: -77.188
flat angles P-C4'-P energy: -45.148
tors. eta vs tors. theta energy: -47.863
Dist. restrs. and SS energy: 4.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -832.888735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.888735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.280016 (E_RNA)
where:
Base-Base interactions energy: -502.393
where: short stacking energy: -223.379
Base-Backbone interact. energy: 1.451
local terms energy: -336.338037
where:
bonds (distance) C4'-P energy: -74.359
bonds (distance) P-C4' energy: -69.088
flat angles C4'-P-C4' energy: -78.248
flat angles P-C4'-P energy: -42.804
tors. eta vs tors. theta energy: -71.839
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: 9, replica: 6
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -734.847423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.818708 (E_RNA)
where:
Base-Base interactions energy: -471.958
where: short stacking energy: -202.898
Base-Backbone interact. energy: -1.030
local terms energy: -266.830652
where:
bonds (distance) C4'-P energy: -52.361
bonds (distance) P-C4' energy: -71.466
flat angles C4'-P-C4' energy: -59.058
flat angles P-C4'-P energy: -30.708
tors. eta vs tors. theta energy: -53.237
Dist. restrs. and SS energy: 4.971 (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: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -692.425959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.425959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.848233 (E_RNA)
where:
Base-Base interactions energy: -429.319
where: short stacking energy: -164.174
Base-Backbone interact. energy: -1.958
local terms energy: -270.570729
where:
bonds (distance) C4'-P energy: -57.757
bonds (distance) P-C4' energy: -63.573
flat angles C4'-P-C4' energy: -71.387
flat angles P-C4'-P energy: -35.079
tors. eta vs tors. theta energy: -42.773
Dist. restrs. and SS energy: 9.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1332.393093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.393093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.368398 (E_RNA)
where:
Base-Base interactions energy: -902.107
where: short stacking energy: -379.429
Base-Backbone interact. energy: -0.914
local terms energy: -433.347968
where:
bonds (distance) C4'-P energy: -81.366
bonds (distance) P-C4' energy: -76.050
flat angles C4'-P-C4' energy: -88.922
flat angles P-C4'-P energy: -62.355
tors. eta vs tors. theta energy: -124.654
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1226.897057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.897057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.043857 (E_RNA)
where:
Base-Base interactions energy: -813.609
where: short stacking energy: -340.739
Base-Backbone interact. energy: -1.969
local terms energy: -415.465664
where:
bonds (distance) C4'-P energy: -67.133
bonds (distance) P-C4' energy: -91.326
flat angles C4'-P-C4' energy: -81.565
flat angles P-C4'-P energy: -65.210
tors. eta vs tors. theta energy: -110.232
Dist. restrs. and SS energy: 4.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1219.674922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.674922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.732280 (E_RNA)
where:
Base-Base interactions energy: -845.161
where: short stacking energy: -308.496
Base-Backbone interact. energy: -1.544
local terms energy: -378.028118
where:
bonds (distance) C4'-P energy: -70.998
bonds (distance) P-C4' energy: -72.924
flat angles C4'-P-C4' energy: -82.028
flat angles P-C4'-P energy: -48.799
tors. eta vs tors. theta energy: -103.279
Dist. restrs. and SS energy: 5.057 (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: 10
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1112.164787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.164787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.471088 (E_RNA)
where:
Base-Base interactions energy: -746.097
where: short stacking energy: -319.498
Base-Backbone interact. energy: -1.077
local terms energy: -369.296778
where:
bonds (distance) C4'-P energy: -68.469
bonds (distance) P-C4' energy: -66.777
flat angles C4'-P-C4' energy: -83.844
flat angles P-C4'-P energy: -42.468
tors. eta vs tors. theta energy: -107.739
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: 5, replica: 9
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1059.038498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.038498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.324233 (E_RNA)
where:
Base-Base interactions energy: -692.862
where: short stacking energy: -286.901
Base-Backbone interact. energy: 1.477
local terms energy: -371.939272
where:
bonds (distance) C4'-P energy: -64.910
bonds (distance) P-C4' energy: -73.779
flat angles C4'-P-C4' energy: -83.050
flat angles P-C4'-P energy: -55.999
tors. eta vs tors. theta energy: -94.201
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: 6, replica: 2
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -942.938385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.938385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.405144 (E_RNA)
where:
Base-Base interactions energy: -604.084
where: short stacking energy: -259.311
Base-Backbone interact. energy: 1.252
local terms energy: -344.573951
where:
bonds (distance) C4'-P energy: -64.997
bonds (distance) P-C4' energy: -80.728
flat angles C4'-P-C4' energy: -77.716
flat angles P-C4'-P energy: -36.141
tors. eta vs tors. theta energy: -84.992
Dist. restrs. and SS energy: 4.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -827.695411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.695411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.314318 (E_RNA)
where:
Base-Base interactions energy: -533.931
where: short stacking energy: -228.709
Base-Backbone interact. energy: 5.679
local terms energy: -306.062965
where:
bonds (distance) C4'-P energy: -62.566
bonds (distance) P-C4' energy: -65.875
flat angles C4'-P-C4' energy: -80.103
flat angles P-C4'-P energy: -42.864
tors. eta vs tors. theta energy: -54.655
Dist. restrs. and SS energy: 6.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -819.407705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.407705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.973447 (E_RNA)
where:
Base-Base interactions energy: -521.701
where: short stacking energy: -210.442
Base-Backbone interact. energy: 1.474
local terms energy: -303.746213
where:
bonds (distance) C4'-P energy: -51.564
bonds (distance) P-C4' energy: -67.310
flat angles C4'-P-C4' energy: -75.653
flat angles P-C4'-P energy: -47.482
tors. eta vs tors. theta energy: -61.736
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: 9, replica: 6
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -789.116610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.116610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.550912 (E_RNA)
where:
Base-Base interactions energy: -515.151
where: short stacking energy: -205.982
Base-Backbone interact. energy: 0.516
local terms energy: -281.915926
where:
bonds (distance) C4'-P energy: -51.633
bonds (distance) P-C4' energy: -49.253
flat angles C4'-P-C4' energy: -82.375
flat angles P-C4'-P energy: -43.819
tors. eta vs tors. theta energy: -54.836
Dist. restrs. and SS energy: 7.434 (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: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -704.646085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.646085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.787092 (E_RNA)
where:
Base-Base interactions energy: -442.413
where: short stacking energy: -177.786
Base-Backbone interact. energy: 0.001
local terms energy: -271.374645
where:
bonds (distance) C4'-P energy: -53.996
bonds (distance) P-C4' energy: -65.388
flat angles C4'-P-C4' energy: -63.892
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -46.666
Dist. restrs. and SS energy: 9.141 (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: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1299.169786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.169786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.022222 (E_RNA)
where:
Base-Base interactions energy: -875.560
where: short stacking energy: -358.643
Base-Backbone interact. energy: -2.078
local terms energy: -426.384330
where:
bonds (distance) C4'-P energy: -75.017
bonds (distance) P-C4' energy: -84.141
flat angles C4'-P-C4' energy: -92.557
flat angles P-C4'-P energy: -63.390
tors. eta vs tors. theta energy: -111.278
Dist. restrs. and SS energy: 4.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1245.459886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.459886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.849404 (E_RNA)
where:
Base-Base interactions energy: -836.282
where: short stacking energy: -338.911
Base-Backbone interact. energy: 0.270
local terms energy: -413.837701
where:
bonds (distance) C4'-P energy: -73.189
bonds (distance) P-C4' energy: -79.988
flat angles C4'-P-C4' energy: -90.730
flat angles P-C4'-P energy: -58.538
tors. eta vs tors. theta energy: -111.393
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: 3, replica: 3
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1225.035483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.035483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.164299 (E_RNA)
where:
Base-Base interactions energy: -840.924
where: short stacking energy: -298.611
Base-Backbone interact. energy: -3.167
local terms energy: -385.073024
where:
bonds (distance) C4'-P energy: -65.321
bonds (distance) P-C4' energy: -77.378
flat angles C4'-P-C4' energy: -82.081
flat angles P-C4'-P energy: -58.112
tors. eta vs tors. theta energy: -102.181
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: 4, replica: 10
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1124.414320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.414320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.516137 (E_RNA)
where:
Base-Base interactions energy: -755.946
where: short stacking energy: -328.658
Base-Backbone interact. energy: -0.836
local terms energy: -371.734500
where:
bonds (distance) C4'-P energy: -64.852
bonds (distance) P-C4' energy: -75.175
flat angles C4'-P-C4' energy: -77.037
flat angles P-C4'-P energy: -55.495
tors. eta vs tors. theta energy: -99.174
Dist. restrs. and SS energy: 4.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1015.434265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.434265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.250124 (E_RNA)
where:
Base-Base interactions energy: -665.014
where: short stacking energy: -270.299
Base-Backbone interact. energy: -0.880
local terms energy: -353.355562
where:
bonds (distance) C4'-P energy: -64.648
bonds (distance) P-C4' energy: -69.291
flat angles C4'-P-C4' energy: -81.197
flat angles P-C4'-P energy: -52.847
tors. eta vs tors. theta energy: -85.373
Dist. restrs. and SS energy: 3.816 (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: 2
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -933.312801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.312801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.528695 (E_RNA)
where:
Base-Base interactions energy: -602.785
where: short stacking energy: -255.713
Base-Backbone interact. energy: 0.512
local terms energy: -336.255181
where:
bonds (distance) C4'-P energy: -70.267
bonds (distance) P-C4' energy: -68.415
flat angles C4'-P-C4' energy: -73.445
flat angles P-C4'-P energy: -48.317
tors. eta vs tors. theta energy: -75.811
Dist. restrs. and SS energy: 5.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -840.545945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.545945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.587125 (E_RNA)
where:
Base-Base interactions energy: -531.722
where: short stacking energy: -219.582
Base-Backbone interact. energy: -1.002
local terms energy: -314.863030
where:
bonds (distance) C4'-P energy: -56.675
bonds (distance) P-C4' energy: -66.767
flat angles C4'-P-C4' energy: -76.336
flat angles P-C4'-P energy: -53.570
tors. eta vs tors. theta energy: -61.516
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -798.407560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.407560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.121733 (E_RNA)
where:
Base-Base interactions energy: -495.440
where: short stacking energy: -214.463
Base-Backbone interact. energy: 1.203
local terms energy: -309.884770
where:
bonds (distance) C4'-P energy: -62.737
bonds (distance) P-C4' energy: -72.724
flat angles C4'-P-C4' energy: -77.320
flat angles P-C4'-P energy: -33.645
tors. eta vs tors. theta energy: -63.459
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -770.610192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.610192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.208674 (E_RNA)
where:
Base-Base interactions energy: -503.573
where: short stacking energy: -193.220
Base-Backbone interact. energy: 5.149
local terms energy: -277.784933
where:
bonds (distance) C4'-P energy: -53.515
bonds (distance) P-C4' energy: -59.196
flat angles C4'-P-C4' energy: -66.069
flat angles P-C4'-P energy: -44.603
tors. eta vs tors. theta energy: -54.402
Dist. restrs. and SS energy: 5.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -754.039260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.039260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.937191 (E_RNA)
where:
Base-Base interactions energy: -469.823
where: short stacking energy: -178.083
Base-Backbone interact. energy: -1.265
local terms energy: -290.848909
where:
bonds (distance) C4'-P energy: -75.137
bonds (distance) P-C4' energy: -64.637
flat angles C4'-P-C4' energy: -74.478
flat angles P-C4'-P energy: -45.867
tors. eta vs tors. theta energy: -30.730
Dist. restrs. and SS energy: 7.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1300.634405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.634405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.300668 (E_RNA)
where:
Base-Base interactions energy: -883.879
where: short stacking energy: -348.407
Base-Backbone interact. energy: -1.380
local terms energy: -419.042242
where:
bonds (distance) C4'-P energy: -80.379
bonds (distance) P-C4' energy: -80.355
flat angles C4'-P-C4' energy: -84.426
flat angles P-C4'-P energy: -58.178
tors. eta vs tors. theta energy: -115.705
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1255.036357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.036357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.995559 (E_RNA)
where:
Base-Base interactions energy: -834.367
where: short stacking energy: -344.849
Base-Backbone interact. energy: -1.090
local terms energy: -423.537855
where:
bonds (distance) C4'-P energy: -73.153
bonds (distance) P-C4' energy: -83.045
flat angles C4'-P-C4' energy: -78.624
flat angles P-C4'-P energy: -66.251
tors. eta vs tors. theta energy: -122.464
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: 3, replica: 3
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1240.676420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.061170 (E_RNA)
where:
Base-Base interactions energy: -832.873
where: short stacking energy: -318.367
Base-Backbone interact. energy: -2.233
local terms energy: -409.954685
where:
bonds (distance) C4'-P energy: -76.983
bonds (distance) P-C4' energy: -84.409
flat angles C4'-P-C4' energy: -81.559
flat angles P-C4'-P energy: -57.504
tors. eta vs tors. theta energy: -109.500
Dist. restrs. and SS energy: 4.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1070.091137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.091137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.320127 (E_RNA)
where:
Base-Base interactions energy: -685.092
where: short stacking energy: -307.823
Base-Backbone interact. energy: -0.318
local terms energy: -388.910191
where:
bonds (distance) C4'-P energy: -75.697
bonds (distance) P-C4' energy: -82.360
flat angles C4'-P-C4' energy: -77.152
flat angles P-C4'-P energy: -51.354
tors. eta vs tors. theta energy: -102.348
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: 5, replica: 10
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1093.795808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.795808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.465797 (E_RNA)
where:
Base-Base interactions energy: -723.237
where: short stacking energy: -299.967
Base-Backbone interact. energy: -1.909
local terms energy: -373.319189
where:
bonds (distance) C4'-P energy: -64.404
bonds (distance) P-C4' energy: -76.684
flat angles C4'-P-C4' energy: -80.779
flat angles P-C4'-P energy: -51.631
tors. eta vs tors. theta energy: -99.821
Dist. restrs. and SS energy: 4.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -907.330073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.330073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.190645 (E_RNA)
where:
Base-Base interactions energy: -571.169
where: short stacking energy: -237.503
Base-Backbone interact. energy: -0.404
local terms energy: -340.617669
where:
bonds (distance) C4'-P energy: -61.238
bonds (distance) P-C4' energy: -75.598
flat angles C4'-P-C4' energy: -78.071
flat angles P-C4'-P energy: -50.396
tors. eta vs tors. theta energy: -75.315
Dist. restrs. and SS energy: 4.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -858.538160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.538160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.183061 (E_RNA)
where:
Base-Base interactions energy: -545.519
where: short stacking energy: -218.192
Base-Backbone interact. energy: 1.756
local terms energy: -319.419279
where:
bonds (distance) C4'-P energy: -72.726
bonds (distance) P-C4' energy: -70.472
flat angles C4'-P-C4' energy: -58.994
flat angles P-C4'-P energy: -55.752
tors. eta vs tors. theta energy: -61.475
Dist. restrs. and SS energy: 4.645 (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: 5
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -803.746555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.746555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.890187 (E_RNA)
where:
Base-Base interactions energy: -510.800
where: short stacking energy: -209.805
Base-Backbone interact. energy: 0.193
local terms energy: -299.282678
where:
bonds (distance) C4'-P energy: -70.412
bonds (distance) P-C4' energy: -64.211
flat angles C4'-P-C4' energy: -63.408
flat angles P-C4'-P energy: -41.360
tors. eta vs tors. theta energy: -59.891
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -767.415207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.415207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.751229 (E_RNA)
where:
Base-Base interactions energy: -485.842
where: short stacking energy: -203.344
Base-Backbone interact. energy: -2.195
local terms energy: -286.713807
where:
bonds (distance) C4'-P energy: -60.975
bonds (distance) P-C4' energy: -59.491
flat angles C4'-P-C4' energy: -64.963
flat angles P-C4'-P energy: -52.650
tors. eta vs tors. theta energy: -48.635
Dist. restrs. and SS energy: 7.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -729.254666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.254666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.071513 (E_RNA)
where:
Base-Base interactions energy: -468.164
where: short stacking energy: -168.039
Base-Backbone interact. energy: -0.257
local terms energy: -265.651064
where:
bonds (distance) C4'-P energy: -63.487
bonds (distance) P-C4' energy: -61.090
flat angles C4'-P-C4' energy: -48.792
flat angles P-C4'-P energy: -48.014
tors. eta vs tors. theta energy: -44.268
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1302.459266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.459266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.069508 (E_RNA)
where:
Base-Base interactions energy: -898.859
where: short stacking energy: -362.775
Base-Backbone interact. energy: -1.825
local terms energy: -406.385751
where:
bonds (distance) C4'-P energy: -80.556
bonds (distance) P-C4' energy: -73.240
flat angles C4'-P-C4' energy: -80.869
flat angles P-C4'-P energy: -49.873
tors. eta vs tors. theta energy: -121.847
Dist. restrs. and SS energy: 4.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1235.677930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.677930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.624411 (E_RNA)
where:
Base-Base interactions energy: -823.159
where: short stacking energy: -336.554
Base-Backbone interact. energy: -0.645
local terms energy: -415.820941
where:
bonds (distance) C4'-P energy: -81.359
bonds (distance) P-C4' energy: -74.625
flat angles C4'-P-C4' energy: -90.679
flat angles P-C4'-P energy: -55.016
tors. eta vs tors. theta energy: -114.142
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1229.720055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.720055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.161464 (E_RNA)
where:
Base-Base interactions energy: -848.884
where: short stacking energy: -309.024
Base-Backbone interact. energy: -1.057
local terms energy: -384.220215
where:
bonds (distance) C4'-P energy: -65.259
bonds (distance) P-C4' energy: -80.343
flat angles C4'-P-C4' energy: -77.759
flat angles P-C4'-P energy: -61.480
tors. eta vs tors. theta energy: -99.380
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: 4, replica: 9
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1086.469231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.469231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.247860 (E_RNA)
where:
Base-Base interactions energy: -715.899
where: short stacking energy: -288.836
Base-Backbone interact. energy: -0.787
local terms energy: -374.562154
where:
bonds (distance) C4'-P energy: -71.138
bonds (distance) P-C4' energy: -71.626
flat angles C4'-P-C4' energy: -82.577
flat angles P-C4'-P energy: -54.519
tors. eta vs tors. theta energy: -94.702
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: 5, replica: 10
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1077.017368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.017368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.051551 (E_RNA)
where:
Base-Base interactions energy: -716.759
where: short stacking energy: -300.781
Base-Backbone interact. energy: 5.468
local terms energy: -370.760811
where:
bonds (distance) C4'-P energy: -74.487
bonds (distance) P-C4' energy: -70.097
flat angles C4'-P-C4' energy: -77.405
flat angles P-C4'-P energy: -47.314
tors. eta vs tors. theta energy: -101.459
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: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -916.314946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.314946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.396927 (E_RNA)
where:
Base-Base interactions energy: -584.315
where: short stacking energy: -222.667
Base-Backbone interact. energy: 0.720
local terms energy: -336.802181
where:
bonds (distance) C4'-P energy: -84.444
bonds (distance) P-C4' energy: -72.112
flat angles C4'-P-C4' energy: -77.313
flat angles P-C4'-P energy: -37.697
tors. eta vs tors. theta energy: -65.235
Dist. restrs. and SS energy: 4.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -826.180427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.180427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.344157 (E_RNA)
where:
Base-Base interactions energy: -527.565
where: short stacking energy: -209.950
Base-Backbone interact. energy: 3.646
local terms energy: -307.425783
where:
bonds (distance) C4'-P energy: -75.070
bonds (distance) P-C4' energy: -68.201
flat angles C4'-P-C4' energy: -64.839
flat angles P-C4'-P energy: -44.618
tors. eta vs tors. theta energy: -54.697
Dist. restrs. and SS energy: 5.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -831.148463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.148463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.006366 (E_RNA)
where:
Base-Base interactions energy: -537.960
where: short stacking energy: -228.652
Base-Backbone interact. energy: 3.270
local terms energy: -303.316688
where:
bonds (distance) C4'-P energy: -50.523
bonds (distance) P-C4' energy: -61.734
flat angles C4'-P-C4' energy: -81.681
flat angles P-C4'-P energy: -39.328
tors. eta vs tors. theta energy: -70.050
Dist. restrs. and SS energy: 6.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -763.972941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.972941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.514556 (E_RNA)
where:
Base-Base interactions energy: -476.852
where: short stacking energy: -179.878
Base-Backbone interact. energy: 3.348
local terms energy: -296.010285
where:
bonds (distance) C4'-P energy: -64.470
bonds (distance) P-C4' energy: -61.421
flat angles C4'-P-C4' energy: -74.521
flat angles P-C4'-P energy: -49.725
tors. eta vs tors. theta energy: -45.872
Dist. restrs. and SS energy: 5.542 (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: 6
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -699.766156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.766156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.628577 (E_RNA)
where:
Base-Base interactions energy: -461.604
where: short stacking energy: -187.454
Base-Backbone interact. energy: -1.221
local terms energy: -245.803755
where:
bonds (distance) C4'-P energy: -65.515
bonds (distance) P-C4' energy: -52.341
flat angles C4'-P-C4' energy: -66.130
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -35.442
Dist. restrs. and SS energy: 8.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1300.170585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.170585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.816089 (E_RNA)
where:
Base-Base interactions energy: -883.280
where: short stacking energy: -366.566
Base-Backbone interact. energy: -1.793
local terms energy: -419.743801
where:
bonds (distance) C4'-P energy: -68.016
bonds (distance) P-C4' energy: -80.433
flat angles C4'-P-C4' energy: -88.670
flat angles P-C4'-P energy: -63.028
tors. eta vs tors. theta energy: -119.597
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1225.175228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.175228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.501596 (E_RNA)
where:
Base-Base interactions energy: -817.721
where: short stacking energy: -341.401
Base-Backbone interact. energy: 2.873
local terms energy: -413.653133
where:
bonds (distance) C4'-P energy: -72.773
bonds (distance) P-C4' energy: -80.457
flat angles C4'-P-C4' energy: -88.798
flat angles P-C4'-P energy: -58.058
tors. eta vs tors. theta energy: -113.568
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: 3, replica: 3
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1225.501832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.501832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.397783 (E_RNA)
where:
Base-Base interactions energy: -826.497
where: short stacking energy: -310.669
Base-Backbone interact. energy: -1.318
local terms energy: -401.583754
where:
bonds (distance) C4'-P energy: -76.532
bonds (distance) P-C4' energy: -71.644
flat angles C4'-P-C4' energy: -91.351
flat angles P-C4'-P energy: -53.448
tors. eta vs tors. theta energy: -108.609
Dist. restrs. and SS energy: 3.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1111.399155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.399155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.429846 (E_RNA)
where:
Base-Base interactions energy: -744.410
where: short stacking energy: -289.238
Base-Backbone interact. energy: -0.363
local terms energy: -371.656511
where:
bonds (distance) C4'-P energy: -72.715
bonds (distance) P-C4' energy: -71.737
flat angles C4'-P-C4' energy: -77.338
flat angles P-C4'-P energy: -51.574
tors. eta vs tors. theta energy: -98.292
Dist. restrs. and SS energy: 5.031 (S_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: 149
Temperature: 1.100000
Total energy: -1069.228949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.228949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.351289 (E_RNA)
where:
Base-Base interactions energy: -713.875
where: short stacking energy: -299.351
Base-Backbone interact. energy: -2.316
local terms energy: -358.160023
where:
bonds (distance) C4'-P energy: -78.910
bonds (distance) P-C4' energy: -62.301
flat angles C4'-P-C4' energy: -74.466
flat angles P-C4'-P energy: -47.294
tors. eta vs tors. theta energy: -95.190
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -956.307891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.307891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.323077 (E_RNA)
where:
Base-Base interactions energy: -607.218
where: short stacking energy: -236.022
Base-Backbone interact. energy: -0.770
local terms energy: -353.335012
where:
bonds (distance) C4'-P energy: -64.729
bonds (distance) P-C4' energy: -80.721
flat angles C4'-P-C4' energy: -82.385
flat angles P-C4'-P energy: -51.402
tors. eta vs tors. theta energy: -74.097
Dist. restrs. and SS energy: 5.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -861.650379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.650379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.443396 (E_RNA)
where:
Base-Base interactions energy: -559.153
where: short stacking energy: -236.096
Base-Backbone interact. energy: 0.379
local terms energy: -309.669778
where:
bonds (distance) C4'-P energy: -53.570
bonds (distance) P-C4' energy: -67.783
flat angles C4'-P-C4' energy: -63.837
flat angles P-C4'-P energy: -49.845
tors. eta vs tors. theta energy: -74.635
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: 8, replica: 1
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -819.106649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.106649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.010137 (E_RNA)
where:
Base-Base interactions energy: -500.991
where: short stacking energy: -202.576
Base-Backbone interact. energy: -0.753
local terms energy: -322.266698
where:
bonds (distance) C4'-P energy: -75.818
bonds (distance) P-C4' energy: -71.100
flat angles C4'-P-C4' energy: -66.310
flat angles P-C4'-P energy: -39.998
tors. eta vs tors. theta energy: -69.039
Dist. restrs. and SS energy: 4.903 (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: 8
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -792.572328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.572328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.216656 (E_RNA)
where:
Base-Base interactions energy: -516.017
where: short stacking energy: -207.533
Base-Backbone interact. energy: -0.562
local terms energy: -280.637161
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -67.642
flat angles C4'-P-C4' energy: -71.334
flat angles P-C4'-P energy: -30.673
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 4.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -712.876115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.876115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.183726 (E_RNA)
where:
Base-Base interactions energy: -470.762
where: short stacking energy: -197.764
Base-Backbone interact. energy: -0.967
local terms energy: -257.455090
where:
bonds (distance) C4'-P energy: -61.787
bonds (distance) P-C4' energy: -50.885
flat angles C4'-P-C4' energy: -55.884
flat angles P-C4'-P energy: -31.502
tors. eta vs tors. theta energy: -57.397
Dist. restrs. and SS energy: 16.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1290.182741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.182741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.367314 (E_RNA)
where:
Base-Base interactions energy: -867.622
where: short stacking energy: -364.460
Base-Backbone interact. energy: -0.188
local terms energy: -426.557950
where:
bonds (distance) C4'-P energy: -65.819
bonds (distance) P-C4' energy: -87.131
flat angles C4'-P-C4' energy: -89.135
flat angles P-C4'-P energy: -59.280
tors. eta vs tors. theta energy: -125.193
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1201.974398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.974398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.609629 (E_RNA)
where:
Base-Base interactions energy: -800.073
where: short stacking energy: -336.329
Base-Backbone interact. energy: 1.108
local terms energy: -406.644378
where:
bonds (distance) C4'-P energy: -80.173
bonds (distance) P-C4' energy: -66.523
flat angles C4'-P-C4' energy: -92.764
flat angles P-C4'-P energy: -60.961
tors. eta vs tors. theta energy: -106.222
Dist. restrs. and SS energy: 3.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1233.386289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.386289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.207338 (E_RNA)
where:
Base-Base interactions energy: -834.101
where: short stacking energy: -316.258
Base-Backbone interact. energy: -3.139
local terms energy: -399.967100
where:
bonds (distance) C4'-P energy: -71.140
bonds (distance) P-C4' energy: -77.034
flat angles C4'-P-C4' energy: -78.945
flat angles P-C4'-P energy: -59.994
tors. eta vs tors. theta energy: -112.853
Dist. restrs. and SS energy: 3.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1085.133143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.133143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.265090 (E_RNA)
where:
Base-Base interactions energy: -722.297
where: short stacking energy: -292.217
Base-Backbone interact. energy: -0.547
local terms energy: -366.420750
where:
bonds (distance) C4'-P energy: -78.191
bonds (distance) P-C4' energy: -66.040
flat angles C4'-P-C4' energy: -82.095
flat angles P-C4'-P energy: -49.083
tors. eta vs tors. theta energy: -91.012
Dist. restrs. and SS energy: 4.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1004.863389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.863389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.438961 (E_RNA)
where:
Base-Base interactions energy: -673.424
where: short stacking energy: -274.884
Base-Backbone interact. energy: 1.071
local terms energy: -338.085707
where:
bonds (distance) C4'-P energy: -64.759
bonds (distance) P-C4' energy: -75.639
flat angles C4'-P-C4' energy: -76.169
flat angles P-C4'-P energy: -35.019
tors. eta vs tors. theta energy: -86.499
Dist. restrs. and SS energy: 5.576 (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: 10
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -998.188532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.188532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.108392 (E_RNA)
where:
Base-Base interactions energy: -659.166
where: short stacking energy: -280.609
Base-Backbone interact. energy: 1.184
local terms energy: -345.125954
where:
bonds (distance) C4'-P energy: -59.734
bonds (distance) P-C4' energy: -72.077
flat angles C4'-P-C4' energy: -73.938
flat angles P-C4'-P energy: -50.922
tors. eta vs tors. theta energy: -88.456
Dist. restrs. and SS energy: 4.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -849.980843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.980843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.550022 (E_RNA)
where:
Base-Base interactions energy: -540.124
where: short stacking energy: -214.411
Base-Backbone interact. energy: -1.928
local terms energy: -312.498539
where:
bonds (distance) C4'-P energy: -64.997
bonds (distance) P-C4' energy: -67.095
flat angles C4'-P-C4' energy: -80.384
flat angles P-C4'-P energy: -31.926
tors. eta vs tors. theta energy: -68.097
Dist. restrs. and SS energy: 4.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -839.426887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.426887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.564983 (E_RNA)
where:
Base-Base interactions energy: -545.283
where: short stacking energy: -218.032
Base-Backbone interact. energy: -1.189
local terms energy: -299.092429
where:
bonds (distance) C4'-P energy: -63.812
bonds (distance) P-C4' energy: -55.555
flat angles C4'-P-C4' energy: -72.623
flat angles P-C4'-P energy: -43.991
tors. eta vs tors. theta energy: -63.111
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: 9, replica: 8
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -811.364326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.364326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.885011 (E_RNA)
where:
Base-Base interactions energy: -502.545
where: short stacking energy: -206.845
Base-Backbone interact. energy: 3.559
local terms energy: -317.899314
where:
bonds (distance) C4'-P energy: -67.332
bonds (distance) P-C4' energy: -69.277
flat angles C4'-P-C4' energy: -59.772
flat angles P-C4'-P energy: -50.426
tors. eta vs tors. theta energy: -71.091
Dist. restrs. and SS energy: 5.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -660.714534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.714534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.063548 (E_RNA)
where:
Base-Base interactions energy: -418.886
where: short stacking energy: -160.418
Base-Backbone interact. energy: 2.702
local terms energy: -254.879802
where:
bonds (distance) C4'-P energy: -53.198
bonds (distance) P-C4' energy: -50.583
flat angles C4'-P-C4' energy: -58.764
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -45.487
Dist. restrs. and SS energy: 10.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1281.484015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.484015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.475455 (E_RNA)
where:
Base-Base interactions energy: -848.405
where: short stacking energy: -348.098
Base-Backbone interact. energy: -1.068
local terms energy: -436.002362
where:
bonds (distance) C4'-P energy: -78.909
bonds (distance) P-C4' energy: -87.983
flat angles C4'-P-C4' energy: -90.748
flat angles P-C4'-P energy: -59.145
tors. eta vs tors. theta energy: -119.217
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1233.791441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.791441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.263829 (E_RNA)
where:
Base-Base interactions energy: -834.844
where: short stacking energy: -342.642
Base-Backbone interact. energy: -0.583
local terms energy: -403.836373
where:
bonds (distance) C4'-P energy: -63.444
bonds (distance) P-C4' energy: -82.835
flat angles C4'-P-C4' energy: -83.586
flat angles P-C4'-P energy: -65.720
tors. eta vs tors. theta energy: -108.252
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: 3, replica: 3
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1195.283060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.283060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.838897 (E_RNA)
where:
Base-Base interactions energy: -829.304
where: short stacking energy: -302.699
Base-Backbone interact. energy: 0.171
local terms energy: -370.705342
where:
bonds (distance) C4'-P energy: -70.575
bonds (distance) P-C4' energy: -74.739
flat angles C4'-P-C4' energy: -76.440
flat angles P-C4'-P energy: -46.212
tors. eta vs tors. theta energy: -102.739
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1065.955438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.955438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.812130 (E_RNA)
where:
Base-Base interactions energy: -702.377
where: short stacking energy: -298.763
Base-Backbone interact. energy: 2.039
local terms energy: -371.474549
where:
bonds (distance) C4'-P energy: -79.567
bonds (distance) P-C4' energy: -66.111
flat angles C4'-P-C4' energy: -92.055
flat angles P-C4'-P energy: -50.428
tors. eta vs tors. theta energy: -83.313
Dist. restrs. and SS energy: 5.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1009.721723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.721723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.797740 (E_RNA)
where:
Base-Base interactions energy: -661.472
where: short stacking energy: -247.858
Base-Backbone interact. energy: -1.214
local terms energy: -351.111505
where:
bonds (distance) C4'-P energy: -62.814
bonds (distance) P-C4' energy: -81.267
flat angles C4'-P-C4' energy: -74.525
flat angles P-C4'-P energy: -53.955
tors. eta vs tors. theta energy: -78.551
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: 6, replica: 10
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1025.087706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.087706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.548608 (E_RNA)
where:
Base-Base interactions energy: -672.503
where: short stacking energy: -283.161
Base-Backbone interact. energy: 0.043
local terms energy: -357.087789
where:
bonds (distance) C4'-P energy: -72.468
bonds (distance) P-C4' energy: -68.305
flat angles C4'-P-C4' energy: -84.122
flat angles P-C4'-P energy: -43.262
tors. eta vs tors. theta energy: -88.931
Dist. restrs. and SS energy: 4.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -869.579517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.579517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.238116 (E_RNA)
where:
Base-Base interactions energy: -554.296
where: short stacking energy: -231.537
Base-Backbone interact. energy: 2.017
local terms energy: -320.959370
where:
bonds (distance) C4'-P energy: -71.829
bonds (distance) P-C4' energy: -65.646
flat angles C4'-P-C4' energy: -72.764
flat angles P-C4'-P energy: -49.357
tors. eta vs tors. theta energy: -61.363
Dist. restrs. and SS energy: 3.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -825.689668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.689668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.945130 (E_RNA)
where:
Base-Base interactions energy: -543.827
where: short stacking energy: -217.642
Base-Backbone interact. energy: -0.203
local terms energy: -287.915573
where:
bonds (distance) C4'-P energy: -58.885
bonds (distance) P-C4' energy: -62.858
flat angles C4'-P-C4' energy: -74.529
flat angles P-C4'-P energy: -36.042
tors. eta vs tors. theta energy: -55.602
Dist. restrs. and SS energy: 6.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -793.293678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.293678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.611342 (E_RNA)
where:
Base-Base interactions energy: -507.616
where: short stacking energy: -223.089
Base-Backbone interact. energy: -0.739
local terms energy: -290.256123
where:
bonds (distance) C4'-P energy: -49.545
bonds (distance) P-C4' energy: -69.914
flat angles C4'-P-C4' energy: -84.216
flat angles P-C4'-P energy: -31.679
tors. eta vs tors. theta energy: -54.902
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -735.651013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.651013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.579410 (E_RNA)
where:
Base-Base interactions energy: -461.529
where: short stacking energy: -173.816
Base-Backbone interact. energy: 1.666
local terms energy: -282.716270
where:
bonds (distance) C4'-P energy: -81.106
bonds (distance) P-C4' energy: -60.706
flat angles C4'-P-C4' energy: -50.140
flat angles P-C4'-P energy: -46.608
tors. eta vs tors. theta energy: -44.156
Dist. restrs. and SS energy: 6.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1265.504727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.504727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.411170 (E_RNA)
where:
Base-Base interactions energy: -846.985
where: short stacking energy: -345.535
Base-Backbone interact. energy: 1.334
local terms energy: -424.760775
where:
bonds (distance) C4'-P energy: -87.035
bonds (distance) P-C4' energy: -78.217
flat angles C4'-P-C4' energy: -75.911
flat angles P-C4'-P energy: -68.638
tors. eta vs tors. theta energy: -114.960
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: 2, replica: 4
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1259.263722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.263722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.384058 (E_RNA)
where:
Base-Base interactions energy: -865.778
where: short stacking energy: -350.900
Base-Backbone interact. energy: -2.769
local terms energy: -394.837349
where:
bonds (distance) C4'-P energy: -72.089
bonds (distance) P-C4' energy: -75.453
flat angles C4'-P-C4' energy: -70.809
flat angles P-C4'-P energy: -65.418
tors. eta vs tors. theta energy: -111.068
Dist. restrs. and SS energy: 4.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1177.222482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.222482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.207374 (E_RNA)
where:
Base-Base interactions energy: -785.765
where: short stacking energy: -288.171
Base-Backbone interact. energy: -0.582
local terms energy: -394.860289
where:
bonds (distance) C4'-P energy: -71.585
bonds (distance) P-C4' energy: -73.464
flat angles C4'-P-C4' energy: -95.343
flat angles P-C4'-P energy: -54.026
tors. eta vs tors. theta energy: -100.442
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1083.697094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.697094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.982905 (E_RNA)
where:
Base-Base interactions energy: -725.144
where: short stacking energy: -289.916
Base-Backbone interact. energy: 0.928
local terms energy: -363.767113
where:
bonds (distance) C4'-P energy: -57.146
bonds (distance) P-C4' energy: -75.067
flat angles C4'-P-C4' energy: -83.203
flat angles P-C4'-P energy: -57.408
tors. eta vs tors. theta energy: -90.944
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1016.745204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.745204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.072071 (E_RNA)
where:
Base-Base interactions energy: -661.759
where: short stacking energy: -257.733
Base-Backbone interact. energy: -2.270
local terms energy: -357.043103
where:
bonds (distance) C4'-P energy: -83.553
bonds (distance) P-C4' energy: -67.646
flat angles C4'-P-C4' energy: -60.516
flat angles P-C4'-P energy: -57.635
tors. eta vs tors. theta energy: -87.694
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -999.490964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.490964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.272379 (E_RNA)
where:
Base-Base interactions energy: -657.059
where: short stacking energy: -265.733
Base-Backbone interact. energy: 0.071
local terms energy: -347.285054
where:
bonds (distance) C4'-P energy: -76.613
bonds (distance) P-C4' energy: -68.484
flat angles C4'-P-C4' energy: -79.191
flat angles P-C4'-P energy: -31.874
tors. eta vs tors. theta energy: -91.123
Dist. restrs. and SS energy: 4.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -853.502592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.502592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.716586 (E_RNA)
where:
Base-Base interactions energy: -528.679
where: short stacking energy: -226.860
Base-Backbone interact. energy: 1.250
local terms energy: -334.288161
where:
bonds (distance) C4'-P energy: -75.349
bonds (distance) P-C4' energy: -74.483
flat angles C4'-P-C4' energy: -75.185
flat angles P-C4'-P energy: -43.427
tors. eta vs tors. theta energy: -65.844
Dist. restrs. and SS energy: 8.214 (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: 1
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -842.144661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.144661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.886682 (E_RNA)
where:
Base-Base interactions energy: -530.254
where: short stacking energy: -218.831
Base-Backbone interact. energy: -0.463
local terms energy: -315.169416
where:
bonds (distance) C4'-P energy: -64.728
bonds (distance) P-C4' energy: -78.345
flat angles C4'-P-C4' energy: -59.601
flat angles P-C4'-P energy: -42.170
tors. eta vs tors. theta energy: -70.326
Dist. restrs. and SS energy: 3.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -747.863727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.863727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.349702 (E_RNA)
where:
Base-Base interactions energy: -473.625
where: short stacking energy: -187.800
Base-Backbone interact. energy: 1.097
local terms energy: -284.821527
where:
bonds (distance) C4'-P energy: -56.381
bonds (distance) P-C4' energy: -74.192
flat angles C4'-P-C4' energy: -73.924
flat angles P-C4'-P energy: -38.010
tors. eta vs tors. theta energy: -42.314
Dist. restrs. and SS energy: 9.486 (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: 8
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -766.449726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.449726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.209602 (E_RNA)
where:
Base-Base interactions energy: -480.682
where: short stacking energy: -192.986
Base-Backbone interact. energy: -0.295
local terms energy: -290.232390
where:
bonds (distance) C4'-P energy: -53.744
bonds (distance) P-C4' energy: -65.372
flat angles C4'-P-C4' energy: -76.911
flat angles P-C4'-P energy: -42.626
tors. eta vs tors. theta energy: -51.579
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: 1, replica: 7
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1277.161679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.161679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.989255 (E_RNA)
where:
Base-Base interactions energy: -874.500
where: short stacking energy: -346.619
Base-Backbone interact. energy: -2.348
local terms energy: -404.141568
where:
bonds (distance) C4'-P energy: -71.946
bonds (distance) P-C4' energy: -71.292
flat angles C4'-P-C4' energy: -87.498
flat angles P-C4'-P energy: -68.491
tors. eta vs tors. theta energy: -104.915
Dist. restrs. and SS energy: 3.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1268.589738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.589738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.387772 (E_RNA)
where:
Base-Base interactions energy: -858.426
where: short stacking energy: -343.991
Base-Backbone interact. energy: -1.881
local terms energy: -413.080803
where:
bonds (distance) C4'-P energy: -67.309
bonds (distance) P-C4' energy: -75.836
flat angles C4'-P-C4' energy: -87.186
flat angles P-C4'-P energy: -61.797
tors. eta vs tors. theta energy: -120.954
Dist. restrs. and SS energy: 4.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1191.426620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.426620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.021054 (E_RNA)
where:
Base-Base interactions energy: -812.603
where: short stacking energy: -297.304
Base-Backbone interact. energy: -2.113
local terms energy: -380.305110
where:
bonds (distance) C4'-P energy: -71.620
bonds (distance) P-C4' energy: -71.667
flat angles C4'-P-C4' energy: -85.607
flat angles P-C4'-P energy: -59.368
tors. eta vs tors. theta energy: -92.042
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1086.088192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.088192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.180341 (E_RNA)
where:
Base-Base interactions energy: -708.825
where: short stacking energy: -297.266
Base-Backbone interact. energy: -0.470
local terms energy: -382.885692
where:
bonds (distance) C4'-P energy: -84.551
bonds (distance) P-C4' energy: -70.612
flat angles C4'-P-C4' energy: -78.951
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -100.486
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: 5, replica: 5
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -999.822818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.822818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.362182 (E_RNA)
where:
Base-Base interactions energy: -657.916
where: short stacking energy: -289.902
Base-Backbone interact. energy: -1.824
local terms energy: -345.622095
where:
bonds (distance) C4'-P energy: -77.777
bonds (distance) P-C4' energy: -56.584
flat angles C4'-P-C4' energy: -84.619
flat angles P-C4'-P energy: -47.375
tors. eta vs tors. theta energy: -79.267
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: 6, replica: 10
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -993.344382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.344382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.916024 (E_RNA)
where:
Base-Base interactions energy: -649.456
where: short stacking energy: -270.532
Base-Backbone interact. energy: -0.263
local terms energy: -349.196257
where:
bonds (distance) C4'-P energy: -71.471
bonds (distance) P-C4' energy: -63.973
flat angles C4'-P-C4' energy: -84.424
flat angles P-C4'-P energy: -46.562
tors. eta vs tors. theta energy: -82.767
Dist. restrs. and SS energy: 5.572 (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: 2
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -902.198848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.198848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.707582 (E_RNA)
where:
Base-Base interactions energy: -583.595
where: short stacking energy: -234.827
Base-Backbone interact. energy: 0.857
local terms energy: -323.969514
where:
bonds (distance) C4'-P energy: -76.637
bonds (distance) P-C4' energy: -71.225
flat angles C4'-P-C4' energy: -68.484
flat angles P-C4'-P energy: -36.594
tors. eta vs tors. theta energy: -71.028
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: 8, replica: 1
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -831.685175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.685175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.559103 (E_RNA)
where:
Base-Base interactions energy: -540.114
where: short stacking energy: -212.308
Base-Backbone interact. energy: 0.393
local terms energy: -299.838487
where:
bonds (distance) C4'-P energy: -49.770
bonds (distance) P-C4' energy: -77.372
flat angles C4'-P-C4' energy: -54.317
flat angles P-C4'-P energy: -58.298
tors. eta vs tors. theta energy: -60.081
Dist. restrs. and SS energy: 7.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -739.569273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.569273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.829974 (E_RNA)
where:
Base-Base interactions energy: -453.771
where: short stacking energy: -177.822
Base-Backbone interact. energy: -1.796
local terms energy: -297.262632
where:
bonds (distance) C4'-P energy: -56.190
bonds (distance) P-C4' energy: -58.612
flat angles C4'-P-C4' energy: -72.033
flat angles P-C4'-P energy: -58.874
tors. eta vs tors. theta energy: -51.554
Dist. restrs. and SS energy: 13.261 (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: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -775.661378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.661378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.407127 (E_RNA)
where:
Base-Base interactions energy: -511.855
where: short stacking energy: -187.929
Base-Backbone interact. energy: -2.070
local terms energy: -266.482767
where:
bonds (distance) C4'-P energy: -57.914
bonds (distance) P-C4' energy: -60.223
flat angles C4'-P-C4' energy: -72.087
flat angles P-C4'-P energy: -19.480
tors. eta vs tors. theta energy: -56.777
Dist. restrs. and SS energy: 4.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1294.775197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.775197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.052839 (E_RNA)
where:
Base-Base interactions energy: -870.967
where: short stacking energy: -361.205
Base-Backbone interact. energy: -3.639
local terms energy: -423.446475
where:
bonds (distance) C4'-P energy: -79.846
bonds (distance) P-C4' energy: -80.419
flat angles C4'-P-C4' energy: -89.638
flat angles P-C4'-P energy: -55.844
tors. eta vs tors. theta energy: -117.699
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1235.688800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.688800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.594818 (E_RNA)
where:
Base-Base interactions energy: -826.465
where: short stacking energy: -340.979
Base-Backbone interact. energy: -2.316
local terms energy: -413.813623
where:
bonds (distance) C4'-P energy: -72.743
bonds (distance) P-C4' energy: -75.307
flat angles C4'-P-C4' energy: -90.464
flat angles P-C4'-P energy: -65.988
tors. eta vs tors. theta energy: -109.312
Dist. restrs. and SS energy: 6.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1176.796733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.796733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.822740 (E_RNA)
where:
Base-Base interactions energy: -801.060
where: short stacking energy: -293.822
Base-Backbone interact. energy: -0.928
local terms energy: -379.833995
where:
bonds (distance) C4'-P energy: -69.793
bonds (distance) P-C4' energy: -73.390
flat angles C4'-P-C4' energy: -77.376
flat angles P-C4'-P energy: -62.164
tors. eta vs tors. theta energy: -97.111
Dist. restrs. and SS energy: 5.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1089.174556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.174556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.487921 (E_RNA)
where:
Base-Base interactions energy: -735.981
where: short stacking energy: -300.672
Base-Backbone interact. energy: -0.524
local terms energy: -356.983401
where:
bonds (distance) C4'-P energy: -66.120
bonds (distance) P-C4' energy: -68.074
flat angles C4'-P-C4' energy: -75.339
flat angles P-C4'-P energy: -54.933
tors. eta vs tors. theta energy: -92.518
Dist. restrs. and SS energy: 4.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -991.116889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.363857 (E_RNA)
where:
Base-Base interactions energy: -633.534
where: short stacking energy: -239.618
Base-Backbone interact. energy: -1.449
local terms energy: -360.380090
where:
bonds (distance) C4'-P energy: -82.656
bonds (distance) P-C4' energy: -72.586
flat angles C4'-P-C4' energy: -74.653
flat angles P-C4'-P energy: -52.691
tors. eta vs tors. theta energy: -77.795
Dist. restrs. and SS energy: 4.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -934.251165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.251165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.688457 (E_RNA)
where:
Base-Base interactions energy: -616.500
where: short stacking energy: -262.281
Base-Backbone interact. energy: -1.369
local terms energy: -322.820117
where:
bonds (distance) C4'-P energy: -62.936
bonds (distance) P-C4' energy: -68.179
flat angles C4'-P-C4' energy: -81.340
flat angles P-C4'-P energy: -30.709
tors. eta vs tors. theta energy: -79.656
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: 7, replica: 1
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -835.842501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.842501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.876372 (E_RNA)
where:
Base-Base interactions energy: -523.253
where: short stacking energy: -210.111
Base-Backbone interact. energy: 1.318
local terms energy: -318.941357
where:
bonds (distance) C4'-P energy: -67.992
bonds (distance) P-C4' energy: -63.129
flat angles C4'-P-C4' energy: -75.990
flat angles P-C4'-P energy: -54.632
tors. eta vs tors. theta energy: -57.198
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -838.242237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.242237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.359849 (E_RNA)
where:
Base-Base interactions energy: -541.088
where: short stacking energy: -206.662
Base-Backbone interact. energy: -1.377
local terms energy: -299.894588
where:
bonds (distance) C4'-P energy: -62.774
bonds (distance) P-C4' energy: -69.265
flat angles C4'-P-C4' energy: -67.214
flat angles P-C4'-P energy: -46.082
tors. eta vs tors. theta energy: -54.559
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: 9, replica: 8
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -775.860926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.860926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.332989 (E_RNA)
where:
Base-Base interactions energy: -513.289
where: short stacking energy: -212.633
Base-Backbone interact. energy: -0.772
local terms energy: -266.272163
where:
bonds (distance) C4'-P energy: -50.155
bonds (distance) P-C4' energy: -59.408
flat angles C4'-P-C4' energy: -65.082
flat angles P-C4'-P energy: -31.560
tors. eta vs tors. theta energy: -60.067
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -734.493019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.493019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.929709 (E_RNA)
where:
Base-Base interactions energy: -468.086
where: short stacking energy: -179.420
Base-Backbone interact. energy: -0.861
local terms energy: -273.983377
where:
bonds (distance) C4'-P energy: -57.009
bonds (distance) P-C4' energy: -69.082
flat angles C4'-P-C4' energy: -57.399
flat angles P-C4'-P energy: -33.838
tors. eta vs tors. theta energy: -56.655
Dist. restrs. and SS energy: 8.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1286.997129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.997129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.351685 (E_RNA)
where:
Base-Base interactions energy: -866.691
where: short stacking energy: -346.914
Base-Backbone interact. energy: -2.327
local terms energy: -421.333864
where:
bonds (distance) C4'-P energy: -72.023
bonds (distance) P-C4' energy: -81.649
flat angles C4'-P-C4' energy: -90.966
flat angles P-C4'-P energy: -60.892
tors. eta vs tors. theta energy: -115.804
Dist. restrs. and SS energy: 3.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1255.330033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.330033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.564732 (E_RNA)
where:
Base-Base interactions energy: -843.832
where: short stacking energy: -340.737
Base-Backbone interact. energy: 0.283
local terms energy: -418.015903
where:
bonds (distance) C4'-P energy: -73.364
bonds (distance) P-C4' energy: -80.686
flat angles C4'-P-C4' energy: -89.252
flat angles P-C4'-P energy: -57.153
tors. eta vs tors. theta energy: -117.561
Dist. restrs. and SS energy: 6.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1205.161829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.161829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.094672 (E_RNA)
where:
Base-Base interactions energy: -820.169
where: short stacking energy: -301.407
Base-Backbone interact. energy: -4.129
local terms energy: -386.797158
where:
bonds (distance) C4'-P energy: -71.599
bonds (distance) P-C4' energy: -81.828
flat angles C4'-P-C4' energy: -85.322
flat angles P-C4'-P energy: -56.416
tors. eta vs tors. theta energy: -91.632
Dist. restrs. and SS energy: 5.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1109.068528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.068528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.001821 (E_RNA)
where:
Base-Base interactions energy: -743.048
where: short stacking energy: -303.989
Base-Backbone interact. energy: -0.618
local terms energy: -371.335919
where:
bonds (distance) C4'-P energy: -62.805
bonds (distance) P-C4' energy: -74.831
flat angles C4'-P-C4' energy: -85.134
flat angles P-C4'-P energy: -52.101
tors. eta vs tors. theta energy: -96.466
Dist. restrs. and SS energy: 5.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1001.481746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.481746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.061323 (E_RNA)
where:
Base-Base interactions energy: -661.552
where: short stacking energy: -263.330
Base-Backbone interact. energy: -0.295
local terms energy: -345.215019
where:
bonds (distance) C4'-P energy: -57.913
bonds (distance) P-C4' energy: -75.958
flat angles C4'-P-C4' energy: -92.296
flat angles P-C4'-P energy: -37.756
tors. eta vs tors. theta energy: -81.291
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: 10
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -977.932112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.932112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.098977 (E_RNA)
where:
Base-Base interactions energy: -646.149
where: short stacking energy: -249.733
Base-Backbone interact. energy: -1.187
local terms energy: -336.762464
where:
bonds (distance) C4'-P energy: -70.743
bonds (distance) P-C4' energy: -69.491
flat angles C4'-P-C4' energy: -73.153
flat angles P-C4'-P energy: -36.840
tors. eta vs tors. theta energy: -86.536
Dist. restrs. and SS energy: 6.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -838.854839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.854839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.099507 (E_RNA)
where:
Base-Base interactions energy: -539.286
where: short stacking energy: -219.216
Base-Backbone interact. energy: 1.642
local terms energy: -306.455435
where:
bonds (distance) C4'-P energy: -66.564
bonds (distance) P-C4' energy: -66.488
flat angles C4'-P-C4' energy: -69.550
flat angles P-C4'-P energy: -46.591
tors. eta vs tors. theta energy: -57.262
Dist. restrs. and SS energy: 5.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -846.655027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.655027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.222430 (E_RNA)
where:
Base-Base interactions energy: -542.012
where: short stacking energy: -224.972
Base-Backbone interact. energy: -0.709
local terms energy: -313.500875
where:
bonds (distance) C4'-P energy: -58.901
bonds (distance) P-C4' energy: -75.978
flat angles C4'-P-C4' energy: -69.459
flat angles P-C4'-P energy: -44.184
tors. eta vs tors. theta energy: -64.979
Dist. restrs. and SS energy: 9.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -790.311656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.311656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.826217 (E_RNA)
where:
Base-Base interactions energy: -503.312
where: short stacking energy: -208.930
Base-Backbone interact. energy: 0.006
local terms energy: -293.519835
where:
bonds (distance) C4'-P energy: -52.135
bonds (distance) P-C4' energy: -53.233
flat angles C4'-P-C4' energy: -71.974
flat angles P-C4'-P energy: -43.777
tors. eta vs tors. theta energy: -72.402
Dist. restrs. and SS energy: 6.515 (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: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -731.970051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.970051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.669619 (E_RNA)
where:
Base-Base interactions energy: -477.592
where: short stacking energy: -177.674
Base-Backbone interact. energy: -0.251
local terms energy: -258.826894
where:
bonds (distance) C4'-P energy: -63.424
bonds (distance) P-C4' energy: -63.450
flat angles C4'-P-C4' energy: -58.765
flat angles P-C4'-P energy: -27.255
tors. eta vs tors. theta energy: -45.933
Dist. restrs. and SS energy: 4.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1271.764360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.764360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.458163 (E_RNA)
where:
Base-Base interactions energy: -864.765
where: short stacking energy: -352.726
Base-Backbone interact. energy: -1.225
local terms energy: -411.467884
where:
bonds (distance) C4'-P energy: -72.786
bonds (distance) P-C4' energy: -84.748
flat angles C4'-P-C4' energy: -80.878
flat angles P-C4'-P energy: -54.809
tors. eta vs tors. theta energy: -118.246
Dist. restrs. and SS energy: 5.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1265.424237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.424237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.485525 (E_RNA)
where:
Base-Base interactions energy: -850.155
where: short stacking energy: -339.129
Base-Backbone interact. energy: -2.141
local terms energy: -417.189674
where:
bonds (distance) C4'-P energy: -78.484
bonds (distance) P-C4' energy: -79.938
flat angles C4'-P-C4' energy: -86.669
flat angles P-C4'-P energy: -60.936
tors. eta vs tors. theta energy: -111.162
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: 3, replica: 3
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1205.733322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.733322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.040212 (E_RNA)
where:
Base-Base interactions energy: -837.874
where: short stacking energy: -268.518
Base-Backbone interact. energy: -2.490
local terms energy: -372.676485
where:
bonds (distance) C4'-P energy: -77.735
bonds (distance) P-C4' energy: -80.313
flat angles C4'-P-C4' energy: -85.802
flat angles P-C4'-P energy: -48.741
tors. eta vs tors. theta energy: -80.086
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: 4, replica: 9
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1111.984307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.984307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.978584 (E_RNA)
where:
Base-Base interactions energy: -754.809
where: short stacking energy: -314.049
Base-Backbone interact. energy: 0.482
local terms energy: -361.651420
where:
bonds (distance) C4'-P energy: -60.466
bonds (distance) P-C4' energy: -70.294
flat angles C4'-P-C4' energy: -81.834
flat angles P-C4'-P energy: -57.370
tors. eta vs tors. theta energy: -91.688
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: 5, replica: 10
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1026.829772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.829772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.229733 (E_RNA)
where:
Base-Base interactions energy: -684.934
where: short stacking energy: -279.969
Base-Backbone interact. energy: -2.536
local terms energy: -343.759965
where:
bonds (distance) C4'-P energy: -70.406
bonds (distance) P-C4' energy: -64.587
flat angles C4'-P-C4' energy: -73.192
flat angles P-C4'-P energy: -48.517
tors. eta vs tors. theta energy: -87.056
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -935.240471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.240471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.845319 (E_RNA)
where:
Base-Base interactions energy: -596.539
where: short stacking energy: -237.141
Base-Backbone interact. energy: 0.257
local terms energy: -342.563597
where:
bonds (distance) C4'-P energy: -75.885
bonds (distance) P-C4' energy: -75.028
flat angles C4'-P-C4' energy: -79.096
flat angles P-C4'-P energy: -43.633
tors. eta vs tors. theta energy: -68.922
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -898.728329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.728329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.159151 (E_RNA)
where:
Base-Base interactions energy: -569.650
where: short stacking energy: -235.146
Base-Backbone interact. energy: 0.364
local terms energy: -334.872363
where:
bonds (distance) C4'-P energy: -80.156
bonds (distance) P-C4' energy: -70.150
flat angles C4'-P-C4' energy: -67.511
flat angles P-C4'-P energy: -51.445
tors. eta vs tors. theta energy: -65.610
Dist. restrs. and SS energy: 5.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -836.986959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.986959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.383301 (E_RNA)
where:
Base-Base interactions energy: -550.910
where: short stacking energy: -222.002
Base-Backbone interact. energy: 0.242
local terms energy: -290.715416
where:
bonds (distance) C4'-P energy: -61.441
bonds (distance) P-C4' energy: -67.789
flat angles C4'-P-C4' energy: -63.459
flat angles P-C4'-P energy: -37.663
tors. eta vs tors. theta energy: -60.364
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -786.657840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.657840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.321690 (E_RNA)
where:
Base-Base interactions energy: -504.490
where: short stacking energy: -216.740
Base-Backbone interact. energy: 3.132
local terms energy: -290.963997
where:
bonds (distance) C4'-P energy: -59.180
bonds (distance) P-C4' energy: -73.507
flat angles C4'-P-C4' energy: -65.507
flat angles P-C4'-P energy: -38.154
tors. eta vs tors. theta energy: -54.616
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -749.385133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.385133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.009135 (E_RNA)
where:
Base-Base interactions energy: -457.244
where: short stacking energy: -186.474
Base-Backbone interact. energy: -2.042
local terms energy: -296.723909
where:
bonds (distance) C4'-P energy: -61.208
bonds (distance) P-C4' energy: -59.574
flat angles C4'-P-C4' energy: -73.928
flat angles P-C4'-P energy: -49.112
tors. eta vs tors. theta energy: -52.902
Dist. restrs. and SS energy: 6.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1266.922810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.922810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.255641 (E_RNA)
where:
Base-Base interactions energy: -830.861
where: short stacking energy: -336.405
Base-Backbone interact. energy: 1.699
local terms energy: -443.093471
where:
bonds (distance) C4'-P energy: -77.547
bonds (distance) P-C4' energy: -85.901
flat angles C4'-P-C4' energy: -93.594
flat angles P-C4'-P energy: -65.701
tors. eta vs tors. theta energy: -120.351
Dist. restrs. and SS energy: 5.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1256.001872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.001872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.807841 (E_RNA)
where:
Base-Base interactions energy: -863.197
where: short stacking energy: -351.224
Base-Backbone interact. energy: -1.305
local terms energy: -394.305471
where:
bonds (distance) C4'-P energy: -71.651
bonds (distance) P-C4' energy: -66.871
flat angles C4'-P-C4' energy: -83.081
flat angles P-C4'-P energy: -54.406
tors. eta vs tors. theta energy: -118.296
Dist. restrs. and SS energy: 2.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1165.143501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.143501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.783797 (E_RNA)
where:
Base-Base interactions energy: -810.149
where: short stacking energy: -284.351
Base-Backbone interact. energy: -2.860
local terms energy: -355.774931
where:
bonds (distance) C4'-P energy: -67.520
bonds (distance) P-C4' energy: -72.228
flat angles C4'-P-C4' energy: -83.144
flat angles P-C4'-P energy: -45.786
tors. eta vs tors. theta energy: -87.098
Dist. restrs. and SS energy: 3.640 (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: 9
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1095.826575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.826575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.267503 (E_RNA)
where:
Base-Base interactions energy: -720.408
where: short stacking energy: -292.427
Base-Backbone interact. energy: -0.917
local terms energy: -380.942739
where:
bonds (distance) C4'-P energy: -71.860
bonds (distance) P-C4' energy: -75.029
flat angles C4'-P-C4' energy: -84.097
flat angles P-C4'-P energy: -56.796
tors. eta vs tors. theta energy: -93.161
Dist. restrs. and SS energy: 6.441 (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: 10
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1020.124078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.124078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.093853 (E_RNA)
where:
Base-Base interactions energy: -647.258
where: short stacking energy: -270.177
Base-Backbone interact. energy: -0.694
local terms energy: -377.141671
where:
bonds (distance) C4'-P energy: -70.212
bonds (distance) P-C4' energy: -78.715
flat angles C4'-P-C4' energy: -83.408
flat angles P-C4'-P energy: -60.823
tors. eta vs tors. theta energy: -83.985
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: 6, replica: 8
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -905.797064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.797064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.334970 (E_RNA)
where:
Base-Base interactions energy: -569.466
where: short stacking energy: -253.106
Base-Backbone interact. energy: 0.502
local terms energy: -341.370481
where:
bonds (distance) C4'-P energy: -75.631
bonds (distance) P-C4' energy: -60.116
flat angles C4'-P-C4' energy: -85.056
flat angles P-C4'-P energy: -44.992
tors. eta vs tors. theta energy: -75.576
Dist. restrs. and SS energy: 4.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -924.528359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.528359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.011098 (E_RNA)
where:
Base-Base interactions energy: -616.168
where: short stacking energy: -220.907
Base-Backbone interact. energy: -2.473
local terms energy: -310.369943
where:
bonds (distance) C4'-P energy: -81.843
bonds (distance) P-C4' energy: -64.788
flat angles C4'-P-C4' energy: -65.226
flat angles P-C4'-P energy: -37.055
tors. eta vs tors. theta energy: -61.459
Dist. restrs. and SS energy: 4.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -816.430045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.430045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.295420 (E_RNA)
where:
Base-Base interactions energy: -520.019
where: short stacking energy: -192.141
Base-Backbone interact. energy: 0.646
local terms energy: -302.922313
where:
bonds (distance) C4'-P energy: -75.141
bonds (distance) P-C4' energy: -55.466
flat angles C4'-P-C4' energy: -64.973
flat angles P-C4'-P energy: -44.545
tors. eta vs tors. theta energy: -62.797
Dist. restrs. and SS energy: 5.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -758.250790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.250790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.325124 (E_RNA)
where:
Base-Base interactions energy: -478.490
where: short stacking energy: -185.962
Base-Backbone interact. energy: -2.515
local terms energy: -283.320129
where:
bonds (distance) C4'-P energy: -67.873
bonds (distance) P-C4' energy: -70.526
flat angles C4'-P-C4' energy: -59.577
flat angles P-C4'-P energy: -34.436
tors. eta vs tors. theta energy: -50.909
Dist. restrs. and SS energy: 6.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -695.831479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.831479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.038493 (E_RNA)
where:
Base-Base interactions energy: -424.525
where: short stacking energy: -162.571
Base-Backbone interact. energy: 1.060
local terms energy: -274.573820
where:
bonds (distance) C4'-P energy: -60.471
bonds (distance) P-C4' energy: -61.963
flat angles C4'-P-C4' energy: -68.489
flat angles P-C4'-P energy: -37.143
tors. eta vs tors. theta energy: -46.508
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: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1274.518764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.518764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.404383 (E_RNA)
where:
Base-Base interactions energy: -854.301
where: short stacking energy: -338.809
Base-Backbone interact. energy: -0.031
local terms energy: -424.073074
where:
bonds (distance) C4'-P energy: -74.951
bonds (distance) P-C4' energy: -89.454
flat angles C4'-P-C4' energy: -92.026
flat angles P-C4'-P energy: -52.224
tors. eta vs tors. theta energy: -115.419
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1260.181717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.181717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.942619 (E_RNA)
where:
Base-Base interactions energy: -849.985
where: short stacking energy: -342.775
Base-Backbone interact. energy: -1.439
local terms energy: -416.518226
where:
bonds (distance) C4'-P energy: -80.165
bonds (distance) P-C4' energy: -65.381
flat angles C4'-P-C4' energy: -87.595
flat angles P-C4'-P energy: -64.521
tors. eta vs tors. theta energy: -118.858
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: 3, replica: 3
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1175.742976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.742976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.254151 (E_RNA)
where:
Base-Base interactions energy: -776.486
where: short stacking energy: -311.284
Base-Backbone interact. energy: -1.222
local terms energy: -403.546349
where:
bonds (distance) C4'-P energy: -82.602
bonds (distance) P-C4' energy: -85.106
flat angles C4'-P-C4' energy: -87.369
flat angles P-C4'-P energy: -60.009
tors. eta vs tors. theta energy: -88.460
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: 4, replica: 9
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1086.867730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.867730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.558243 (E_RNA)
where:
Base-Base interactions energy: -709.218
where: short stacking energy: -303.656
Base-Backbone interact. energy: 1.037
local terms energy: -382.378015
where:
bonds (distance) C4'-P energy: -69.871
bonds (distance) P-C4' energy: -70.028
flat angles C4'-P-C4' energy: -83.586
flat angles P-C4'-P energy: -52.692
tors. eta vs tors. theta energy: -106.200
Dist. restrs. and SS energy: 3.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1043.321107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.321107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.078440 (E_RNA)
where:
Base-Base interactions energy: -691.520
where: short stacking energy: -273.894
Base-Backbone interact. energy: 1.851
local terms energy: -358.408911
where:
bonds (distance) C4'-P energy: -57.618
bonds (distance) P-C4' energy: -67.553
flat angles C4'-P-C4' energy: -91.012
flat angles P-C4'-P energy: -47.549
tors. eta vs tors. theta energy: -94.677
Dist. restrs. and SS energy: 4.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -887.712419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.712419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.579633 (E_RNA)
where:
Base-Base interactions energy: -583.277
where: short stacking energy: -232.294
Base-Backbone interact. energy: -1.886
local terms energy: -307.416625
where:
bonds (distance) C4'-P energy: -74.102
bonds (distance) P-C4' energy: -75.163
flat angles C4'-P-C4' energy: -61.409
flat angles P-C4'-P energy: -38.868
tors. eta vs tors. theta energy: -57.875
Dist. restrs. and SS energy: 4.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -892.233652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.233652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.296965 (E_RNA)
where:
Base-Base interactions energy: -594.966
where: short stacking energy: -235.890
Base-Backbone interact. energy: 2.499
local terms energy: -304.829668
where:
bonds (distance) C4'-P energy: -68.901
bonds (distance) P-C4' energy: -59.594
flat angles C4'-P-C4' energy: -66.856
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -68.538
Dist. restrs. and SS energy: 5.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -849.356541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.356541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.298607 (E_RNA)
where:
Base-Base interactions energy: -529.208
where: short stacking energy: -228.295
Base-Backbone interact. energy: -0.587
local terms energy: -325.504060
where:
bonds (distance) C4'-P energy: -66.212
bonds (distance) P-C4' energy: -60.376
flat angles C4'-P-C4' energy: -72.927
flat angles P-C4'-P energy: -48.329
tors. eta vs tors. theta energy: -77.660
Dist. restrs. and SS energy: 5.942 (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: 6
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -736.117010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.117010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.969077 (E_RNA)
where:
Base-Base interactions energy: -460.432
where: short stacking energy: -205.087
Base-Backbone interact. energy: -0.738
local terms energy: -281.798459
where:
bonds (distance) C4'-P energy: -59.703
bonds (distance) P-C4' energy: -74.243
flat angles C4'-P-C4' energy: -66.712
flat angles P-C4'-P energy: -39.760
tors. eta vs tors. theta energy: -41.381
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: 10, replica: 1
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -797.680303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.680303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.238384 (E_RNA)
where:
Base-Base interactions energy: -491.240
where: short stacking energy: -205.237
Base-Backbone interact. energy: -0.373
local terms energy: -310.626076
where:
bonds (distance) C4'-P energy: -54.636
bonds (distance) P-C4' energy: -69.744
flat angles C4'-P-C4' energy: -71.084
flat angles P-C4'-P energy: -48.474
tors. eta vs tors. theta energy: -66.687
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: 1, replica: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1283.246433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.246433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.389578 (E_RNA)
where:
Base-Base interactions energy: -856.148
where: short stacking energy: -336.952
Base-Backbone interact. energy: -2.230
local terms energy: -429.011575
where:
bonds (distance) C4'-P energy: -83.078
bonds (distance) P-C4' energy: -81.171
flat angles C4'-P-C4' energy: -89.145
flat angles P-C4'-P energy: -62.056
tors. eta vs tors. theta energy: -113.561
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: 2, replica: 3
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1217.503074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.503074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.150676 (E_RNA)
where:
Base-Base interactions energy: -838.934
where: short stacking energy: -320.643
Base-Backbone interact. energy: -2.961
local terms energy: -380.256592
where:
bonds (distance) C4'-P energy: -86.834
bonds (distance) P-C4' energy: -63.174
flat angles C4'-P-C4' energy: -78.546
flat angles P-C4'-P energy: -53.613
tors. eta vs tors. theta energy: -98.089
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1222.584334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.584334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.916275 (E_RNA)
where:
Base-Base interactions energy: -817.952
where: short stacking energy: -339.136
Base-Backbone interact. energy: -0.360
local terms energy: -410.603708
where:
bonds (distance) C4'-P energy: -74.195
bonds (distance) P-C4' energy: -79.824
flat angles C4'-P-C4' energy: -78.293
flat angles P-C4'-P energy: -64.578
tors. eta vs tors. theta energy: -113.715
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1101.860288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.860288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.569101 (E_RNA)
where:
Base-Base interactions energy: -722.781
where: short stacking energy: -279.098
Base-Backbone interact. energy: 2.153
local terms energy: -385.940872
where:
bonds (distance) C4'-P energy: -70.118
bonds (distance) P-C4' energy: -72.981
flat angles C4'-P-C4' energy: -83.181
flat angles P-C4'-P energy: -63.705
tors. eta vs tors. theta energy: -95.956
Dist. restrs. and SS energy: 4.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1015.397181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.397181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.229240 (E_RNA)
where:
Base-Base interactions energy: -666.585
where: short stacking energy: -279.536
Base-Backbone interact. energy: -0.602
local terms energy: -354.042599
where:
bonds (distance) C4'-P energy: -71.752
bonds (distance) P-C4' energy: -66.783
flat angles C4'-P-C4' energy: -77.970
flat angles P-C4'-P energy: -49.916
tors. eta vs tors. theta energy: -87.621
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: 6, replica: 8
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -908.986276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.986276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.492017 (E_RNA)
where:
Base-Base interactions energy: -581.759
where: short stacking energy: -235.571
Base-Backbone interact. energy: -2.157
local terms energy: -329.576624
where:
bonds (distance) C4'-P energy: -66.852
bonds (distance) P-C4' energy: -72.685
flat angles C4'-P-C4' energy: -83.954
flat angles P-C4'-P energy: -41.152
tors. eta vs tors. theta energy: -64.934
Dist. restrs. and SS energy: 4.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -885.977505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.977505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.018212 (E_RNA)
where:
Base-Base interactions energy: -598.546
where: short stacking energy: -233.932
Base-Backbone interact. energy: -0.642
local terms energy: -291.829721
where:
bonds (distance) C4'-P energy: -76.263
bonds (distance) P-C4' energy: -46.690
flat angles C4'-P-C4' energy: -56.748
flat angles P-C4'-P energy: -38.803
tors. eta vs tors. theta energy: -73.325
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: 8, replica: 2
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -857.886920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.886920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.457466 (E_RNA)
where:
Base-Base interactions energy: -573.401
where: short stacking energy: -228.355
Base-Backbone interact. energy: 0.027
local terms energy: -288.084295
where:
bonds (distance) C4'-P energy: -53.167
bonds (distance) P-C4' energy: -73.172
flat angles C4'-P-C4' energy: -61.536
flat angles P-C4'-P energy: -44.387
tors. eta vs tors. theta energy: -55.822
Dist. restrs. and SS energy: 3.571 (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: 159
Temperature: 1.300000
Total energy: -747.961776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.961776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.615784 (E_RNA)
where:
Base-Base interactions energy: -457.891
where: short stacking energy: -191.904
Base-Backbone interact. energy: -2.267
local terms energy: -295.458427
where:
bonds (distance) C4'-P energy: -64.372
bonds (distance) P-C4' energy: -67.904
flat angles C4'-P-C4' energy: -59.319
flat angles P-C4'-P energy: -52.530
tors. eta vs tors. theta energy: -51.333
Dist. restrs. and SS energy: 7.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -779.399473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.399473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.914511 (E_RNA)
where:
Base-Base interactions energy: -494.254
where: short stacking energy: -207.189
Base-Backbone interact. energy: -0.213
local terms energy: -288.447547
where:
bonds (distance) C4'-P energy: -67.094
bonds (distance) P-C4' energy: -53.408
flat angles C4'-P-C4' energy: -64.035
flat angles P-C4'-P energy: -46.927
tors. eta vs tors. theta energy: -56.983
Dist. restrs. and SS energy: 3.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1268.304408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.304408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.762511 (E_RNA)
where:
Base-Base interactions energy: -851.545
where: short stacking energy: -346.398
Base-Backbone interact. energy: -1.617
local terms energy: -420.600015
where:
bonds (distance) C4'-P energy: -79.586
bonds (distance) P-C4' energy: -75.308
flat angles C4'-P-C4' energy: -88.304
flat angles P-C4'-P energy: -62.914
tors. eta vs tors. theta energy: -114.488
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: 2, replica: 3
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1222.971196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.971196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.998185 (E_RNA)
where:
Base-Base interactions energy: -820.065
where: short stacking energy: -317.648
Base-Backbone interact. energy: -6.531
local terms energy: -401.402192
where:
bonds (distance) C4'-P energy: -76.833
bonds (distance) P-C4' energy: -81.455
flat angles C4'-P-C4' energy: -84.512
flat angles P-C4'-P energy: -58.289
tors. eta vs tors. theta energy: -100.313
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1218.317369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.317369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.711875 (E_RNA)
where:
Base-Base interactions energy: -822.305
where: short stacking energy: -339.246
Base-Backbone interact. energy: 5.188
local terms energy: -407.595031
where:
bonds (distance) C4'-P energy: -80.394
bonds (distance) P-C4' energy: -76.214
flat angles C4'-P-C4' energy: -90.571
flat angles P-C4'-P energy: -50.422
tors. eta vs tors. theta energy: -109.994
Dist. restrs. and SS energy: 6.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1130.691183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.067067 (E_RNA)
where:
Base-Base interactions energy: -763.338
where: short stacking energy: -319.570
Base-Backbone interact. energy: 2.551
local terms energy: -374.280084
where:
bonds (distance) C4'-P energy: -65.991
bonds (distance) P-C4' energy: -68.323
flat angles C4'-P-C4' energy: -85.052
flat angles P-C4'-P energy: -48.897
tors. eta vs tors. theta energy: -106.017
Dist. restrs. and SS energy: 4.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1048.087910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.087910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.412178 (E_RNA)
where:
Base-Base interactions energy: -683.657
where: short stacking energy: -284.757
Base-Backbone interact. energy: -0.054
local terms energy: -367.701196
where:
bonds (distance) C4'-P energy: -81.449
bonds (distance) P-C4' energy: -73.074
flat angles C4'-P-C4' energy: -70.430
flat angles P-C4'-P energy: -43.751
tors. eta vs tors. theta energy: -98.997
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -907.161418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.161418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.762711 (E_RNA)
where:
Base-Base interactions energy: -571.897
where: short stacking energy: -239.744
Base-Backbone interact. energy: -1.192
local terms energy: -338.672900
where:
bonds (distance) C4'-P energy: -75.178
bonds (distance) P-C4' energy: -62.059
flat angles C4'-P-C4' energy: -70.729
flat angles P-C4'-P energy: -53.360
tors. eta vs tors. theta energy: -77.346
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: 7, replica: 5
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -886.757564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.757564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.220226 (E_RNA)
where:
Base-Base interactions energy: -599.034
where: short stacking energy: -225.930
Base-Backbone interact. energy: 1.523
local terms energy: -292.709322
where:
bonds (distance) C4'-P energy: -55.965
bonds (distance) P-C4' energy: -64.090
flat angles C4'-P-C4' energy: -68.413
flat angles P-C4'-P energy: -37.478
tors. eta vs tors. theta energy: -66.764
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: 8, replica: 2
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -829.906700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.906700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.121164 (E_RNA)
where:
Base-Base interactions energy: -530.606
where: short stacking energy: -209.250
Base-Backbone interact. energy: -0.161
local terms energy: -305.354533
where:
bonds (distance) C4'-P energy: -63.240
bonds (distance) P-C4' energy: -58.771
flat angles C4'-P-C4' energy: -69.481
flat angles P-C4'-P energy: -42.519
tors. eta vs tors. theta energy: -71.344
Dist. restrs. and SS energy: 6.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -821.870365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.870365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.224774 (E_RNA)
where:
Base-Base interactions energy: -530.443
where: short stacking energy: -205.883
Base-Backbone interact. energy: 1.959
local terms energy: -298.740964
where:
bonds (distance) C4'-P energy: -55.118
bonds (distance) P-C4' energy: -69.879
flat angles C4'-P-C4' energy: -75.474
flat angles P-C4'-P energy: -41.779
tors. eta vs tors. theta energy: -56.491
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: 10, replica: 6
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -710.577546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.577546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.883967 (E_RNA)
where:
Base-Base interactions energy: -468.401
where: short stacking energy: -185.945
Base-Backbone interact. energy: 0.163
local terms energy: -255.646447
where:
bonds (distance) C4'-P energy: -49.954
bonds (distance) P-C4' energy: -51.494
flat angles C4'-P-C4' energy: -61.016
flat angles P-C4'-P energy: -49.361
tors. eta vs tors. theta energy: -43.822
Dist. restrs. and SS energy: 13.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1272.205570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.205570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.028305 (E_RNA)
where:
Base-Base interactions energy: -856.957
where: short stacking energy: -348.400
Base-Backbone interact. energy: -1.013
local terms energy: -418.058686
where:
bonds (distance) C4'-P energy: -75.227
bonds (distance) P-C4' energy: -75.312
flat angles C4'-P-C4' energy: -89.278
flat angles P-C4'-P energy: -62.537
tors. eta vs tors. theta energy: -115.704
Dist. restrs. and SS energy: 3.823 (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: 7
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1242.058047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.058047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.957861 (E_RNA)
where:
Base-Base interactions energy: -826.180
where: short stacking energy: -345.504
Base-Backbone interact. energy: -1.305
local terms energy: -419.473332
where:
bonds (distance) C4'-P energy: -78.061
bonds (distance) P-C4' energy: -88.275
flat angles C4'-P-C4' energy: -87.071
flat angles P-C4'-P energy: -49.214
tors. eta vs tors. theta energy: -116.853
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: 3, replica: 3
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1219.487485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.487485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.020927 (E_RNA)
where:
Base-Base interactions energy: -834.692
where: short stacking energy: -301.664
Base-Backbone interact. energy: -6.031
local terms energy: -383.297366
where:
bonds (distance) C4'-P energy: -76.065
bonds (distance) P-C4' energy: -65.049
flat angles C4'-P-C4' energy: -90.351
flat angles P-C4'-P energy: -55.334
tors. eta vs tors. theta energy: -96.498
Dist. restrs. and SS energy: 4.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1121.545320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.545320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.461108 (E_RNA)
where:
Base-Base interactions energy: -736.920
where: short stacking energy: -297.436
Base-Backbone interact. energy: 0.255
local terms energy: -388.795278
where:
bonds (distance) C4'-P energy: -77.542
bonds (distance) P-C4' energy: -84.160
flat angles C4'-P-C4' energy: -76.347
flat angles P-C4'-P energy: -54.588
tors. eta vs tors. theta energy: -96.158
Dist. restrs. and SS energy: 3.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1050.556283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.556283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.125633 (E_RNA)
where:
Base-Base interactions energy: -688.034
where: short stacking energy: -258.732
Base-Backbone interact. energy: 1.258
local terms energy: -368.349529
where:
bonds (distance) C4'-P energy: -74.540
bonds (distance) P-C4' energy: -72.033
flat angles C4'-P-C4' energy: -78.724
flat angles P-C4'-P energy: -53.041
tors. eta vs tors. theta energy: -90.012
Dist. restrs. and SS energy: 4.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -943.666551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.666551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.628649 (E_RNA)
where:
Base-Base interactions energy: -592.595
where: short stacking energy: -249.297
Base-Backbone interact. energy: -0.930
local terms energy: -354.102903
where:
bonds (distance) C4'-P energy: -79.847
bonds (distance) P-C4' energy: -65.082
flat angles C4'-P-C4' energy: -82.808
flat angles P-C4'-P energy: -51.831
tors. eta vs tors. theta energy: -74.534
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: 7, replica: 5
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -934.953752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.953752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.231470 (E_RNA)
where:
Base-Base interactions energy: -615.201
where: short stacking energy: -259.687
Base-Backbone interact. energy: 2.128
local terms energy: -327.158442
where:
bonds (distance) C4'-P energy: -55.211
bonds (distance) P-C4' energy: -63.354
flat angles C4'-P-C4' energy: -75.577
flat angles P-C4'-P energy: -51.013
tors. eta vs tors. theta energy: -82.004
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -863.247490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.247490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.923903 (E_RNA)
where:
Base-Base interactions energy: -541.521
where: short stacking energy: -235.562
Base-Backbone interact. energy: -1.434
local terms energy: -324.968629
where:
bonds (distance) C4'-P energy: -72.277
bonds (distance) P-C4' energy: -78.546
flat angles C4'-P-C4' energy: -76.226
flat angles P-C4'-P energy: -34.569
tors. eta vs tors. theta energy: -63.351
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: 2
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -785.758381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.758381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.634316 (E_RNA)
where:
Base-Base interactions energy: -502.914
where: short stacking energy: -192.339
Base-Backbone interact. energy: 0.469
local terms energy: -288.189164
where:
bonds (distance) C4'-P energy: -48.421
bonds (distance) P-C4' energy: -60.864
flat angles C4'-P-C4' energy: -70.370
flat angles P-C4'-P energy: -47.097
tors. eta vs tors. theta energy: -61.437
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -704.925186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.925186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.920960 (E_RNA)
where:
Base-Base interactions energy: -456.788
where: short stacking energy: -185.084
Base-Backbone interact. energy: 0.758
local terms energy: -256.890516
where:
bonds (distance) C4'-P energy: -58.240
bonds (distance) P-C4' energy: -61.360
flat angles C4'-P-C4' energy: -64.124
flat angles P-C4'-P energy: -28.813
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 7.996 (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: 4
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1293.035980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.035980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.027257 (E_RNA)
where:
Base-Base interactions energy: -872.801
where: short stacking energy: -348.734
Base-Backbone interact. energy: -2.489
local terms energy: -421.736858
where:
bonds (distance) C4'-P energy: -71.920
bonds (distance) P-C4' energy: -77.552
flat angles C4'-P-C4' energy: -90.735
flat angles P-C4'-P energy: -60.934
tors. eta vs tors. theta energy: -120.595
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1230.219598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.219598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.315530 (E_RNA)
where:
Base-Base interactions energy: -824.381
where: short stacking energy: -334.404
Base-Backbone interact. energy: -2.098
local terms energy: -412.836626
where:
bonds (distance) C4'-P energy: -75.459
bonds (distance) P-C4' energy: -74.998
flat angles C4'-P-C4' energy: -89.238
flat angles P-C4'-P energy: -61.353
tors. eta vs tors. theta energy: -111.789
Dist. restrs. and SS energy: 9.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1186.580495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.580495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.023167 (E_RNA)
where:
Base-Base interactions energy: -812.939
where: short stacking energy: -302.946
Base-Backbone interact. energy: -4.036
local terms energy: -375.048419
where:
bonds (distance) C4'-P energy: -66.507
bonds (distance) P-C4' energy: -69.579
flat angles C4'-P-C4' energy: -84.148
flat angles P-C4'-P energy: -54.976
tors. eta vs tors. theta energy: -99.839
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1116.405801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.405801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.556566 (E_RNA)
where:
Base-Base interactions energy: -727.881
where: short stacking energy: -315.454
Base-Backbone interact. energy: -0.681
local terms energy: -392.994641
where:
bonds (distance) C4'-P energy: -75.744
bonds (distance) P-C4' energy: -66.333
flat angles C4'-P-C4' energy: -81.939
flat angles P-C4'-P energy: -62.905
tors. eta vs tors. theta energy: -106.072
Dist. restrs. and SS energy: 5.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1065.130200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.130200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.677222 (E_RNA)
where:
Base-Base interactions energy: -693.168
where: short stacking energy: -289.018
Base-Backbone interact. energy: -1.487
local terms energy: -375.021756
where:
bonds (distance) C4'-P energy: -70.432
bonds (distance) P-C4' energy: -78.153
flat angles C4'-P-C4' energy: -79.999
flat angles P-C4'-P energy: -51.205
tors. eta vs tors. theta energy: -95.232
Dist. restrs. and SS energy: 4.547 (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: 8
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -920.280426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.280426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.430042 (E_RNA)
where:
Base-Base interactions energy: -577.602
where: short stacking energy: -241.944
Base-Backbone interact. energy: -0.955
local terms energy: -346.873193
where:
bonds (distance) C4'-P energy: -78.167
bonds (distance) P-C4' energy: -61.031
flat angles C4'-P-C4' energy: -66.472
flat angles P-C4'-P energy: -56.961
tors. eta vs tors. theta energy: -84.242
Dist. restrs. and SS energy: 5.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -903.402082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.402082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.835097 (E_RNA)
where:
Base-Base interactions energy: -587.766
where: short stacking energy: -219.938
Base-Backbone interact. energy: -1.948
local terms energy: -317.121363
where:
bonds (distance) C4'-P energy: -66.877
bonds (distance) P-C4' energy: -61.649
flat angles C4'-P-C4' energy: -81.093
flat angles P-C4'-P energy: -46.446
tors. eta vs tors. theta energy: -61.056
Dist. restrs. and SS energy: 3.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -814.714183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.714183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.653235 (E_RNA)
where:
Base-Base interactions energy: -526.883
where: short stacking energy: -205.556
Base-Backbone interact. energy: 0.214
local terms energy: -291.984547
where:
bonds (distance) C4'-P energy: -56.520
bonds (distance) P-C4' energy: -72.058
flat angles C4'-P-C4' energy: -69.527
flat angles P-C4'-P energy: -32.808
tors. eta vs tors. theta energy: -61.072
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -798.101006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.101006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.282939 (E_RNA)
where:
Base-Base interactions energy: -511.699
where: short stacking energy: -192.872
Base-Backbone interact. energy: 2.280
local terms energy: -294.864458
where:
bonds (distance) C4'-P energy: -61.993
bonds (distance) P-C4' energy: -61.334
flat angles C4'-P-C4' energy: -83.698
flat angles P-C4'-P energy: -40.750
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 6.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -744.989856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.989856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.441083 (E_RNA)
where:
Base-Base interactions energy: -502.133
where: short stacking energy: -194.958
Base-Backbone interact. energy: 3.315
local terms energy: -254.623291
where:
bonds (distance) C4'-P energy: -62.348
bonds (distance) P-C4' energy: -58.096
flat angles C4'-P-C4' energy: -54.665
flat angles P-C4'-P energy: -36.279
tors. eta vs tors. theta energy: -43.235
Dist. restrs. and SS energy: 8.451 (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: 4
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1301.669093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.669093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.569835 (E_RNA)
where:
Base-Base interactions energy: -883.297
where: short stacking energy: -354.481
Base-Backbone interact. energy: 0.146
local terms energy: -423.419222
where:
bonds (distance) C4'-P energy: -83.143
bonds (distance) P-C4' energy: -90.778
flat angles C4'-P-C4' energy: -77.399
flat angles P-C4'-P energy: -55.562
tors. eta vs tors. theta energy: -116.537
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: 2, replica: 7
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1217.903380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.903380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.443126 (E_RNA)
where:
Base-Base interactions energy: -803.947
where: short stacking energy: -332.856
Base-Backbone interact. energy: 2.112
local terms energy: -421.608410
where:
bonds (distance) C4'-P energy: -68.190
bonds (distance) P-C4' energy: -87.017
flat angles C4'-P-C4' energy: -87.753
flat angles P-C4'-P energy: -62.617
tors. eta vs tors. theta energy: -116.032
Dist. restrs. and SS energy: 5.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1178.330084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.330084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.794922 (E_RNA)
where:
Base-Base interactions energy: -804.698
where: short stacking energy: -306.067
Base-Backbone interact. energy: 3.290
local terms energy: -381.386814
where:
bonds (distance) C4'-P energy: -75.278
bonds (distance) P-C4' energy: -77.340
flat angles C4'-P-C4' energy: -78.504
flat angles P-C4'-P energy: -52.941
tors. eta vs tors. theta energy: -97.324
Dist. restrs. and SS energy: 4.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1091.474084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.474084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.453174 (E_RNA)
where:
Base-Base interactions energy: -700.116
where: short stacking energy: -298.309
Base-Backbone interact. energy: -1.033
local terms energy: -395.304395
where:
bonds (distance) C4'-P energy: -75.690
bonds (distance) P-C4' energy: -71.100
flat angles C4'-P-C4' energy: -84.846
flat angles P-C4'-P energy: -57.150
tors. eta vs tors. theta energy: -106.518
Dist. restrs. and SS energy: 4.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1104.762628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.762628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.923335 (E_RNA)
where:
Base-Base interactions energy: -730.327
where: short stacking energy: -304.394
Base-Backbone interact. energy: 0.363
local terms energy: -378.958409
where:
bonds (distance) C4'-P energy: -70.609
bonds (distance) P-C4' energy: -72.923
flat angles C4'-P-C4' energy: -86.469
flat angles P-C4'-P energy: -51.668
tors. eta vs tors. theta energy: -97.289
Dist. restrs. and SS energy: 4.161 (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: 5
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -973.419837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.419837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.413962 (E_RNA)
where:
Base-Base interactions energy: -627.413
where: short stacking energy: -254.624
Base-Backbone interact. energy: -1.382
local terms energy: -349.619219
where:
bonds (distance) C4'-P energy: -76.332
bonds (distance) P-C4' energy: -71.406
flat angles C4'-P-C4' energy: -80.198
flat angles P-C4'-P energy: -46.735
tors. eta vs tors. theta energy: -74.948
Dist. restrs. and SS energy: 4.994 (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: 8
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -890.875612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.875612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.536747 (E_RNA)
where:
Base-Base interactions energy: -564.462
where: short stacking energy: -230.055
Base-Backbone interact. energy: 1.499
local terms energy: -334.573133
where:
bonds (distance) C4'-P energy: -75.692
bonds (distance) P-C4' energy: -80.940
flat angles C4'-P-C4' energy: -55.639
flat angles P-C4'-P energy: -44.757
tors. eta vs tors. theta energy: -77.545
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: 8, replica: 1
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -819.136305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.398106 (E_RNA)
where:
Base-Base interactions energy: -530.643
where: short stacking energy: -212.183
Base-Backbone interact. energy: -0.839
local terms energy: -293.916267
where:
bonds (distance) C4'-P energy: -58.772
bonds (distance) P-C4' energy: -77.587
flat angles C4'-P-C4' energy: -64.924
flat angles P-C4'-P energy: -38.282
tors. eta vs tors. theta energy: -54.351
Dist. restrs. and SS energy: 6.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -780.112455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.112455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.881686 (E_RNA)
where:
Base-Base interactions energy: -500.873
where: short stacking energy: -193.531
Base-Backbone interact. energy: -0.129
local terms energy: -283.879811
where:
bonds (distance) C4'-P energy: -64.143
bonds (distance) P-C4' energy: -62.982
flat angles C4'-P-C4' energy: -61.648
flat angles P-C4'-P energy: -40.569
tors. eta vs tors. theta energy: -54.538
Dist. restrs. and SS energy: 4.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -699.667258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.667258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.082517 (E_RNA)
where:
Base-Base interactions energy: -423.443
where: short stacking energy: -159.875
Base-Backbone interact. energy: -1.017
local terms energy: -286.622349
where:
bonds (distance) C4'-P energy: -69.217
bonds (distance) P-C4' energy: -69.092
flat angles C4'-P-C4' energy: -51.351
flat angles P-C4'-P energy: -43.425
tors. eta vs tors. theta energy: -53.537
Dist. restrs. and SS energy: 11.415 (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: 4
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1322.958971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.958971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.562560 (E_RNA)
where:
Base-Base interactions energy: -884.279
where: short stacking energy: -347.588
Base-Backbone interact. energy: -2.205
local terms energy: -441.078837
where:
bonds (distance) C4'-P energy: -82.283
bonds (distance) P-C4' energy: -88.050
flat angles C4'-P-C4' energy: -96.944
flat angles P-C4'-P energy: -56.484
tors. eta vs tors. theta energy: -117.318
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: 2, replica: 7
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1218.079836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.079836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.185995 (E_RNA)
where:
Base-Base interactions energy: -816.178
where: short stacking energy: -334.912
Base-Backbone interact. energy: -0.887
local terms energy: -404.121094
where:
bonds (distance) C4'-P energy: -70.839
bonds (distance) P-C4' energy: -81.269
flat angles C4'-P-C4' energy: -81.285
flat angles P-C4'-P energy: -56.362
tors. eta vs tors. theta energy: -114.366
Dist. restrs. and SS energy: 3.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1198.499037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.499037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.619400 (E_RNA)
where:
Base-Base interactions energy: -810.029
where: short stacking energy: -300.563
Base-Backbone interact. energy: -0.247
local terms energy: -392.343499
where:
bonds (distance) C4'-P energy: -71.673
bonds (distance) P-C4' energy: -71.548
flat angles C4'-P-C4' energy: -86.826
flat angles P-C4'-P energy: -53.769
tors. eta vs tors. theta energy: -108.528
Dist. restrs. and SS energy: 4.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1104.962152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.962152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.679271 (E_RNA)
where:
Base-Base interactions energy: -727.302
where: short stacking energy: -326.961
Base-Backbone interact. energy: -1.857
local terms energy: -379.520234
where:
bonds (distance) C4'-P energy: -75.228
bonds (distance) P-C4' energy: -80.394
flat angles C4'-P-C4' energy: -68.589
flat angles P-C4'-P energy: -56.684
tors. eta vs tors. theta energy: -98.624
Dist. restrs. and SS energy: 3.717 (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: 10
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1069.897398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.897398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.822317 (E_RNA)
where:
Base-Base interactions energy: -705.562
where: short stacking energy: -266.648
Base-Backbone interact. energy: 0.292
local terms energy: -370.552399
where:
bonds (distance) C4'-P energy: -67.409
bonds (distance) P-C4' energy: -80.084
flat angles C4'-P-C4' energy: -73.145
flat angles P-C4'-P energy: -49.603
tors. eta vs tors. theta energy: -100.310
Dist. restrs. and SS energy: 5.925 (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: 5
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -969.337819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.337819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.216216 (E_RNA)
where:
Base-Base interactions energy: -628.471
where: short stacking energy: -270.785
Base-Backbone interact. energy: -1.576
local terms energy: -344.169502
where:
bonds (distance) C4'-P energy: -63.443
bonds (distance) P-C4' energy: -61.425
flat angles C4'-P-C4' energy: -87.952
flat angles P-C4'-P energy: -50.744
tors. eta vs tors. theta energy: -80.606
Dist. restrs. and SS energy: 4.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -851.011499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.011499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.612661 (E_RNA)
where:
Base-Base interactions energy: -550.188
where: short stacking energy: -214.070
Base-Backbone interact. energy: 0.176
local terms energy: -304.600533
where:
bonds (distance) C4'-P energy: -51.586
bonds (distance) P-C4' energy: -70.540
flat angles C4'-P-C4' energy: -79.664
flat angles P-C4'-P energy: -40.068
tors. eta vs tors. theta energy: -62.743
Dist. restrs. and SS energy: 3.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -850.779766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.779766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.286620 (E_RNA)
where:
Base-Base interactions energy: -539.229
where: short stacking energy: -207.291
Base-Backbone interact. energy: -0.401
local terms energy: -315.656753
where:
bonds (distance) C4'-P energy: -63.003
bonds (distance) P-C4' energy: -67.143
flat angles C4'-P-C4' energy: -71.105
flat angles P-C4'-P energy: -49.815
tors. eta vs tors. theta energy: -64.591
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -715.712085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.712085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.919429 (E_RNA)
where:
Base-Base interactions energy: -457.375
where: short stacking energy: -189.893
Base-Backbone interact. energy: -1.248
local terms energy: -271.296488
where:
bonds (distance) C4'-P energy: -58.269
bonds (distance) P-C4' energy: -72.619
flat angles C4'-P-C4' energy: -49.747
flat angles P-C4'-P energy: -46.899
tors. eta vs tors. theta energy: -43.762
Dist. restrs. and SS energy: 14.207 (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: 2
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -752.887460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.887460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.989562 (E_RNA)
where:
Base-Base interactions energy: -483.371
where: short stacking energy: -173.530
Base-Backbone interact. energy: -1.532
local terms energy: -272.086642
where:
bonds (distance) C4'-P energy: -67.542
bonds (distance) P-C4' energy: -62.939
flat angles C4'-P-C4' energy: -59.028
flat angles P-C4'-P energy: -33.345
tors. eta vs tors. theta energy: -49.232
Dist. restrs. and SS energy: 4.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1309.480352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.480352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.456682 (E_RNA)
where:
Base-Base interactions energy: -902.255
where: short stacking energy: -356.606
Base-Backbone interact. energy: -1.532
local terms energy: -409.670074
where:
bonds (distance) C4'-P energy: -76.649
bonds (distance) P-C4' energy: -67.082
flat angles C4'-P-C4' energy: -91.623
flat angles P-C4'-P energy: -51.596
tors. eta vs tors. theta energy: -122.720
Dist. restrs. and SS energy: 3.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1220.471848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.471848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.911343 (E_RNA)
where:
Base-Base interactions energy: -804.064
where: short stacking energy: -327.904
Base-Backbone interact. energy: 0.355
local terms energy: -421.201399
where:
bonds (distance) C4'-P energy: -80.184
bonds (distance) P-C4' energy: -82.969
flat angles C4'-P-C4' energy: -86.564
flat angles P-C4'-P energy: -59.622
tors. eta vs tors. theta energy: -111.862
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: 3, replica: 3
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1200.987303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.987303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.527394 (E_RNA)
where:
Base-Base interactions energy: -828.619
where: short stacking energy: -304.947
Base-Backbone interact. energy: -3.406
local terms energy: -372.502222
where:
bonds (distance) C4'-P energy: -67.693
bonds (distance) P-C4' energy: -62.588
flat angles C4'-P-C4' energy: -82.440
flat angles P-C4'-P energy: -51.591
tors. eta vs tors. theta energy: -108.189
Dist. restrs. and SS energy: 3.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1120.429634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.072254 (E_RNA)
where:
Base-Base interactions energy: -748.567
where: short stacking energy: -309.164
Base-Backbone interact. energy: -2.905
local terms energy: -374.600595
where:
bonds (distance) C4'-P energy: -76.734
bonds (distance) P-C4' energy: -63.392
flat angles C4'-P-C4' energy: -74.239
flat angles P-C4'-P energy: -54.716
tors. eta vs tors. theta energy: -105.519
Dist. restrs. and SS energy: 5.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1109.269453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.269453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.614595 (E_RNA)
where:
Base-Base interactions energy: -741.067
where: short stacking energy: -308.546
Base-Backbone interact. energy: 4.627
local terms energy: -377.174841
where:
bonds (distance) C4'-P energy: -81.571
bonds (distance) P-C4' energy: -72.209
flat angles C4'-P-C4' energy: -79.469
flat angles P-C4'-P energy: -37.784
tors. eta vs tors. theta energy: -106.141
Dist. restrs. and SS energy: 4.345 (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: 5
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -986.404004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.404004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.000470 (E_RNA)
where:
Base-Base interactions energy: -642.295
where: short stacking energy: -250.385
Base-Backbone interact. energy: -1.548
local terms energy: -347.157943
where:
bonds (distance) C4'-P energy: -79.637
bonds (distance) P-C4' energy: -75.321
flat angles C4'-P-C4' energy: -60.237
flat angles P-C4'-P energy: -52.032
tors. eta vs tors. theta energy: -79.931
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -826.498282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.498282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.348662 (E_RNA)
where:
Base-Base interactions energy: -504.510
where: short stacking energy: -211.523
Base-Backbone interact. energy: -0.253
local terms energy: -326.586157
where:
bonds (distance) C4'-P energy: -67.005
bonds (distance) P-C4' energy: -78.803
flat angles C4'-P-C4' energy: -73.929
flat angles P-C4'-P energy: -45.998
tors. eta vs tors. theta energy: -60.851
Dist. restrs. and SS energy: 4.850 (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: 8
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -841.337814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.337814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.119303 (E_RNA)
where:
Base-Base interactions energy: -566.669
where: short stacking energy: -238.575
Base-Backbone interact. energy: 1.329
local terms energy: -280.779701
where:
bonds (distance) C4'-P energy: -42.111
bonds (distance) P-C4' energy: -76.681
flat angles C4'-P-C4' energy: -54.325
flat angles P-C4'-P energy: -43.729
tors. eta vs tors. theta energy: -63.933
Dist. restrs. and SS energy: 4.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -749.443777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.443777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.568647 (E_RNA)
where:
Base-Base interactions energy: -467.843
where: short stacking energy: -195.379
Base-Backbone interact. energy: -2.148
local terms energy: -288.577666
where:
bonds (distance) C4'-P energy: -65.958
bonds (distance) P-C4' energy: -69.072
flat angles C4'-P-C4' energy: -54.653
flat angles P-C4'-P energy: -45.755
tors. eta vs tors. theta energy: -53.139
Dist. restrs. and SS energy: 9.125 (S_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: 165
Temperature: 1.350000
Total energy: -748.980179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.980179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.230775 (E_RNA)
where:
Base-Base interactions energy: -473.460
where: short stacking energy: -183.843
Base-Backbone interact. energy: -0.968
local terms energy: -283.802698
where:
bonds (distance) C4'-P energy: -67.755
bonds (distance) P-C4' energy: -60.539
flat angles C4'-P-C4' energy: -61.561
flat angles P-C4'-P energy: -44.648
tors. eta vs tors. theta energy: -49.300
Dist. restrs. and SS energy: 9.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1255.312870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.312870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.742077 (E_RNA)
where:
Base-Base interactions energy: -846.883
where: short stacking energy: -342.382
Base-Backbone interact. energy: 0.488
local terms energy: -416.347682
where:
bonds (distance) C4'-P energy: -84.109
bonds (distance) P-C4' energy: -67.657
flat angles C4'-P-C4' energy: -82.464
flat angles P-C4'-P energy: -63.868
tors. eta vs tors. theta energy: -118.250
Dist. restrs. and SS energy: 7.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1276.227804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.227804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.615544 (E_RNA)
where:
Base-Base interactions energy: -858.336
where: short stacking energy: -346.589
Base-Backbone interact. energy: -2.307
local terms energy: -419.972406
where:
bonds (distance) C4'-P energy: -79.544
bonds (distance) P-C4' energy: -80.848
flat angles C4'-P-C4' energy: -86.202
flat angles P-C4'-P energy: -61.665
tors. eta vs tors. theta energy: -111.714
Dist. restrs. and SS energy: 4.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1199.340007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.340007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.201287 (E_RNA)
where:
Base-Base interactions energy: -815.912
where: short stacking energy: -301.312
Base-Backbone interact. energy: -1.309
local terms energy: -385.980277
where:
bonds (distance) C4'-P energy: -74.446
bonds (distance) P-C4' energy: -74.151
flat angles C4'-P-C4' energy: -83.875
flat angles P-C4'-P energy: -54.734
tors. eta vs tors. theta energy: -98.774
Dist. restrs. and SS energy: 3.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1125.647881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.647881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.264567 (E_RNA)
where:
Base-Base interactions energy: -748.524
where: short stacking energy: -331.372
Base-Backbone interact. energy: 0.006
local terms energy: -380.746061
where:
bonds (distance) C4'-P energy: -62.140
bonds (distance) P-C4' energy: -62.716
flat angles C4'-P-C4' energy: -96.156
flat angles P-C4'-P energy: -49.013
tors. eta vs tors. theta energy: -110.720
Dist. restrs. and SS energy: 3.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1089.816407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.816407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.857318 (E_RNA)
where:
Base-Base interactions energy: -718.633
where: short stacking energy: -286.873
Base-Backbone interact. energy: 2.799
local terms energy: -381.022482
where:
bonds (distance) C4'-P energy: -63.792
bonds (distance) P-C4' energy: -79.015
flat angles C4'-P-C4' energy: -88.634
flat angles P-C4'-P energy: -50.035
tors. eta vs tors. theta energy: -99.547
Dist. restrs. and SS energy: 7.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -968.820574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.820574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.365507 (E_RNA)
where:
Base-Base interactions energy: -635.918
where: short stacking energy: -268.579
Base-Backbone interact. energy: -1.140
local terms energy: -336.307126
where:
bonds (distance) C4'-P energy: -60.008
bonds (distance) P-C4' energy: -63.749
flat angles C4'-P-C4' energy: -80.717
flat angles P-C4'-P energy: -54.018
tors. eta vs tors. theta energy: -77.815
Dist. restrs. and SS energy: 4.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -827.604805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.604805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.994506 (E_RNA)
where:
Base-Base interactions energy: -533.030
where: short stacking energy: -213.987
Base-Backbone interact. energy: 1.049
local terms energy: -300.013129
where:
bonds (distance) C4'-P energy: -65.593
bonds (distance) P-C4' energy: -74.630
flat angles C4'-P-C4' energy: -59.949
flat angles P-C4'-P energy: -40.834
tors. eta vs tors. theta energy: -59.008
Dist. restrs. and SS energy: 4.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -831.157504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.157504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.583425 (E_RNA)
where:
Base-Base interactions energy: -520.164
where: short stacking energy: -214.348
Base-Backbone interact. energy: 2.459
local terms energy: -317.878367
where:
bonds (distance) C4'-P energy: -62.961
bonds (distance) P-C4' energy: -76.004
flat angles C4'-P-C4' energy: -64.900
flat angles P-C4'-P energy: -38.954
tors. eta vs tors. theta energy: -75.060
Dist. restrs. and SS energy: 4.426 (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: 2
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -742.208571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.208571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.624310 (E_RNA)
where:
Base-Base interactions energy: -481.524
where: short stacking energy: -192.252
Base-Backbone interact. energy: 0.364
local terms energy: -277.463989
where:
bonds (distance) C4'-P energy: -73.200
bonds (distance) P-C4' energy: -64.206
flat angles C4'-P-C4' energy: -56.610
flat angles P-C4'-P energy: -38.062
tors. eta vs tors. theta energy: -45.385
Dist. restrs. and SS energy: 16.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -715.049822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.049822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.499293 (E_RNA)
where:
Base-Base interactions energy: -467.486
where: short stacking energy: -189.691
Base-Backbone interact. energy: -0.181
local terms energy: -260.832422
where:
bonds (distance) C4'-P energy: -57.156
bonds (distance) P-C4' energy: -63.090
flat angles C4'-P-C4' energy: -58.999
flat angles P-C4'-P energy: -34.266
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 13.449 (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: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1269.246305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.246305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.680622 (E_RNA)
where:
Base-Base interactions energy: -861.643
where: short stacking energy: -361.768
Base-Backbone interact. energy: -1.143
local terms energy: -411.895211
where:
bonds (distance) C4'-P energy: -74.290
bonds (distance) P-C4' energy: -77.640
flat angles C4'-P-C4' energy: -89.309
flat angles P-C4'-P energy: -54.381
tors. eta vs tors. theta energy: -116.274
Dist. restrs. and SS energy: 5.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1274.348799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.348799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.059252 (E_RNA)
where:
Base-Base interactions energy: -858.781
where: short stacking energy: -342.648
Base-Backbone interact. energy: -0.817
local terms energy: -419.461454
where:
bonds (distance) C4'-P energy: -83.026
bonds (distance) P-C4' energy: -85.643
flat angles C4'-P-C4' energy: -77.372
flat angles P-C4'-P energy: -58.596
tors. eta vs tors. theta energy: -114.824
Dist. restrs. and SS energy: 4.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1194.142347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.142347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.291895 (E_RNA)
where:
Base-Base interactions energy: -809.299
where: short stacking energy: -298.959
Base-Backbone interact. energy: -3.805
local terms energy: -385.187503
where:
bonds (distance) C4'-P energy: -78.297
bonds (distance) P-C4' energy: -77.108
flat angles C4'-P-C4' energy: -75.318
flat angles P-C4'-P energy: -64.794
tors. eta vs tors. theta energy: -89.670
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1125.264071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.264071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.732500 (E_RNA)
where:
Base-Base interactions energy: -764.966
where: short stacking energy: -311.945
Base-Backbone interact. energy: -1.245
local terms energy: -363.521581
where:
bonds (distance) C4'-P energy: -58.653
bonds (distance) P-C4' energy: -67.762
flat angles C4'-P-C4' energy: -78.501
flat angles P-C4'-P energy: -58.791
tors. eta vs tors. theta energy: -99.816
Dist. restrs. and SS energy: 4.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1085.467138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.467138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.212658 (E_RNA)
where:
Base-Base interactions energy: -728.741
where: short stacking energy: -283.560
Base-Backbone interact. energy: -0.514
local terms energy: -361.958043
where:
bonds (distance) C4'-P energy: -67.303
bonds (distance) P-C4' energy: -73.978
flat angles C4'-P-C4' energy: -78.595
flat angles P-C4'-P energy: -51.574
tors. eta vs tors. theta energy: -90.507
Dist. restrs. and SS energy: 5.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -997.660015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.660015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.477261 (E_RNA)
where:
Base-Base interactions energy: -635.251
where: short stacking energy: -266.411
Base-Backbone interact. energy: -1.124
local terms energy: -366.101922
where:
bonds (distance) C4'-P energy: -69.406
bonds (distance) P-C4' energy: -82.260
flat angles C4'-P-C4' energy: -73.433
flat angles P-C4'-P energy: -49.834
tors. eta vs tors. theta energy: -91.169
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -850.274940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.274940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.986534 (E_RNA)
where:
Base-Base interactions energy: -548.528
where: short stacking energy: -221.401
Base-Backbone interact. energy: -1.997
local terms energy: -304.461896
where:
bonds (distance) C4'-P energy: -75.597
bonds (distance) P-C4' energy: -70.080
flat angles C4'-P-C4' energy: -69.293
flat angles P-C4'-P energy: -40.218
tors. eta vs tors. theta energy: -49.274
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: 8, replica: 8
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -806.153753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.153753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.359639 (E_RNA)
where:
Base-Base interactions energy: -531.515
where: short stacking energy: -209.846
Base-Backbone interact. energy: -1.663
local terms energy: -277.181109
where:
bonds (distance) C4'-P energy: -59.624
bonds (distance) P-C4' energy: -54.090
flat angles C4'-P-C4' energy: -69.182
flat angles P-C4'-P energy: -37.305
tors. eta vs tors. theta energy: -56.980
Dist. restrs. and SS energy: 4.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -774.815917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.815917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.568933 (E_RNA)
where:
Base-Base interactions energy: -496.572
where: short stacking energy: -191.362
Base-Backbone interact. energy: -0.731
local terms energy: -283.266206
where:
bonds (distance) C4'-P energy: -56.977
bonds (distance) P-C4' energy: -65.863
flat angles C4'-P-C4' energy: -71.218
flat angles P-C4'-P energy: -39.160
tors. eta vs tors. theta energy: -50.048
Dist. restrs. and SS energy: 5.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -729.308987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.308987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.065868 (E_RNA)
where:
Base-Base interactions energy: -468.341
where: short stacking energy: -187.348
Base-Backbone interact. energy: -0.829
local terms energy: -265.896447
where:
bonds (distance) C4'-P energy: -55.974
bonds (distance) P-C4' energy: -51.074
flat angles C4'-P-C4' energy: -67.875
flat angles P-C4'-P energy: -31.178
tors. eta vs tors. theta energy: -59.796
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: 1, replica: 4
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1285.025864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.025864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.682196 (E_RNA)
where:
Base-Base interactions energy: -882.254
where: short stacking energy: -340.111
Base-Backbone interact. energy: -0.331
local terms energy: -406.096874
where:
bonds (distance) C4'-P energy: -71.257
bonds (distance) P-C4' energy: -73.318
flat angles C4'-P-C4' energy: -85.406
flat angles P-C4'-P energy: -53.498
tors. eta vs tors. theta energy: -122.617
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1237.972354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.972354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.015025 (E_RNA)
where:
Base-Base interactions energy: -830.613
where: short stacking energy: -359.087
Base-Backbone interact. energy: -1.563
local terms energy: -411.839138
where:
bonds (distance) C4'-P energy: -63.691
bonds (distance) P-C4' energy: -83.845
flat angles C4'-P-C4' energy: -82.937
flat angles P-C4'-P energy: -62.686
tors. eta vs tors. theta energy: -118.679
Dist. restrs. and SS energy: 6.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1179.976750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.976750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.582544 (E_RNA)
where:
Base-Base interactions energy: -800.405
where: short stacking energy: -297.137
Base-Backbone interact. energy: -2.424
local terms energy: -381.753469
where:
bonds (distance) C4'-P energy: -72.442
bonds (distance) P-C4' energy: -78.668
flat angles C4'-P-C4' energy: -73.111
flat angles P-C4'-P energy: -56.689
tors. eta vs tors. theta energy: -100.844
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1132.956690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.956690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.437237 (E_RNA)
where:
Base-Base interactions energy: -755.280
where: short stacking energy: -313.371
Base-Backbone interact. energy: -0.423
local terms energy: -379.734472
where:
bonds (distance) C4'-P energy: -70.851
bonds (distance) P-C4' energy: -73.352
flat angles C4'-P-C4' energy: -84.769
flat angles P-C4'-P energy: -47.035
tors. eta vs tors. theta energy: -103.727
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1064.336368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.336368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.549561 (E_RNA)
where:
Base-Base interactions energy: -712.481
where: short stacking energy: -281.917
Base-Backbone interact. energy: -1.674
local terms energy: -353.394698
where:
bonds (distance) C4'-P energy: -64.245
bonds (distance) P-C4' energy: -76.789
flat angles C4'-P-C4' energy: -82.996
flat angles P-C4'-P energy: -44.113
tors. eta vs tors. theta energy: -85.253
Dist. restrs. and SS energy: 3.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -1025.861994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.861994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.353716 (E_RNA)
where:
Base-Base interactions energy: -692.266
where: short stacking energy: -281.975
Base-Backbone interact. energy: -1.074
local terms energy: -337.014266
where:
bonds (distance) C4'-P energy: -77.703
bonds (distance) P-C4' energy: -72.508
flat angles C4'-P-C4' energy: -64.890
flat angles P-C4'-P energy: -35.739
tors. eta vs tors. theta energy: -86.174
Dist. restrs. and SS energy: 4.492 (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: 8
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -823.007775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.007775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.234240 (E_RNA)
where:
Base-Base interactions energy: -520.690
where: short stacking energy: -221.361
Base-Backbone interact. energy: -1.098
local terms energy: -304.446204
where:
bonds (distance) C4'-P energy: -68.658
bonds (distance) P-C4' energy: -56.300
flat angles C4'-P-C4' energy: -72.973
flat angles P-C4'-P energy: -48.350
tors. eta vs tors. theta energy: -58.165
Dist. restrs. and SS energy: 3.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -819.562321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.562321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.533324 (E_RNA)
where:
Base-Base interactions energy: -513.426
where: short stacking energy: -200.020
Base-Backbone interact. energy: 0.429
local terms energy: -311.536195
where:
bonds (distance) C4'-P energy: -68.834
bonds (distance) P-C4' energy: -75.593
flat angles C4'-P-C4' energy: -65.758
flat angles P-C4'-P energy: -45.007
tors. eta vs tors. theta energy: -56.345
Dist. restrs. and SS energy: 4.971 (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: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -758.436632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.436632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.055833 (E_RNA)
where:
Base-Base interactions energy: -491.838
where: short stacking energy: -195.328
Base-Backbone interact. energy: 11.545
local terms energy: -287.762913
where:
bonds (distance) C4'-P energy: -53.185
bonds (distance) P-C4' energy: -72.768
flat angles C4'-P-C4' energy: -69.577
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -50.737
Dist. restrs. and SS energy: 9.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -779.098667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.098667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.943458 (E_RNA)
where:
Base-Base interactions energy: -507.353
where: short stacking energy: -188.521
Base-Backbone interact. energy: -0.531
local terms energy: -277.058629
where:
bonds (distance) C4'-P energy: -62.808
bonds (distance) P-C4' energy: -55.831
flat angles C4'-P-C4' energy: -71.580
flat angles P-C4'-P energy: -37.269
tors. eta vs tors. theta energy: -49.570
Dist. restrs. and SS energy: 5.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1307.604651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.604651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.819082 (E_RNA)
where:
Base-Base interactions energy: -898.938
where: short stacking energy: -355.641
Base-Backbone interact. energy: -1.817
local terms energy: -412.064217
where:
bonds (distance) C4'-P energy: -71.861
bonds (distance) P-C4' energy: -79.971
flat angles C4'-P-C4' energy: -86.043
flat angles P-C4'-P energy: -49.410
tors. eta vs tors. theta energy: -124.780
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: 2, replica: 3
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1244.949423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.949423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.601774 (E_RNA)
where:
Base-Base interactions energy: -841.947
where: short stacking energy: -340.015
Base-Backbone interact. energy: -3.230
local terms energy: -404.424932
where:
bonds (distance) C4'-P energy: -84.844
bonds (distance) P-C4' energy: -69.038
flat angles C4'-P-C4' energy: -85.979
flat angles P-C4'-P energy: -54.662
tors. eta vs tors. theta energy: -109.902
Dist. restrs. and SS energy: 4.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1208.630349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.814717 (E_RNA)
where:
Base-Base interactions energy: -815.578
where: short stacking energy: -326.788
Base-Backbone interact. energy: -1.220
local terms energy: -396.017271
where:
bonds (distance) C4'-P energy: -80.100
bonds (distance) P-C4' energy: -75.844
flat angles C4'-P-C4' energy: -77.604
flat angles P-C4'-P energy: -49.548
tors. eta vs tors. theta energy: -112.922
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: 4, replica: 9
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1132.148095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.148095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.835166 (E_RNA)
where:
Base-Base interactions energy: -741.992
where: short stacking energy: -306.336
Base-Backbone interact. energy: -0.975
local terms energy: -393.868341
where:
bonds (distance) C4'-P energy: -80.643
bonds (distance) P-C4' energy: -74.233
flat angles C4'-P-C4' energy: -77.883
flat angles P-C4'-P energy: -57.693
tors. eta vs tors. theta energy: -103.417
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: 5, replica: 5
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1077.336843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.336843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.686421 (E_RNA)
where:
Base-Base interactions energy: -728.181
where: short stacking energy: -297.354
Base-Backbone interact. energy: -0.518
local terms energy: -353.987337
where:
bonds (distance) C4'-P energy: -62.489
bonds (distance) P-C4' energy: -68.243
flat angles C4'-P-C4' energy: -81.620
flat angles P-C4'-P energy: -42.624
tors. eta vs tors. theta energy: -99.011
Dist. restrs. and SS energy: 5.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1061.334588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.334588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.901107 (E_RNA)
where:
Base-Base interactions energy: -691.964
where: short stacking energy: -287.201
Base-Backbone interact. energy: -1.624
local terms energy: -372.313447
where:
bonds (distance) C4'-P energy: -79.362
bonds (distance) P-C4' energy: -70.970
flat angles C4'-P-C4' energy: -81.266
flat angles P-C4'-P energy: -46.574
tors. eta vs tors. theta energy: -94.142
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -830.870188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.870188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.814771 (E_RNA)
where:
Base-Base interactions energy: -530.214
where: short stacking energy: -235.252
Base-Backbone interact. energy: -2.757
local terms energy: -303.843786
where:
bonds (distance) C4'-P energy: -58.868
bonds (distance) P-C4' energy: -71.060
flat angles C4'-P-C4' energy: -57.128
flat angles P-C4'-P energy: -45.644
tors. eta vs tors. theta energy: -71.144
Dist. restrs. and SS energy: 5.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -839.550428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.550428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.302292 (E_RNA)
where:
Base-Base interactions energy: -533.232
where: short stacking energy: -233.369
Base-Backbone interact. energy: -0.570
local terms energy: -314.500689
where:
bonds (distance) C4'-P energy: -62.938
bonds (distance) P-C4' energy: -81.666
flat angles C4'-P-C4' energy: -61.091
flat angles P-C4'-P energy: -46.306
tors. eta vs tors. theta energy: -62.500
Dist. restrs. and SS energy: 8.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -766.355503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.355503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.340178 (E_RNA)
where:
Base-Base interactions energy: -484.890
where: short stacking energy: -185.694
Base-Backbone interact. energy: 0.628
local terms energy: -292.078455
where:
bonds (distance) C4'-P energy: -65.302
bonds (distance) P-C4' energy: -80.719
flat angles C4'-P-C4' energy: -62.461
flat angles P-C4'-P energy: -33.988
tors. eta vs tors. theta energy: -49.609
Dist. restrs. and SS energy: 9.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -747.221899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.221899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.012220 (E_RNA)
where:
Base-Base interactions energy: -483.009
where: short stacking energy: -189.238
Base-Backbone interact. energy: 2.045
local terms energy: -272.048277
where:
bonds (distance) C4'-P energy: -62.540
bonds (distance) P-C4' energy: -72.887
flat angles C4'-P-C4' energy: -59.060
flat angles P-C4'-P energy: -25.754
tors. eta vs tors. theta energy: -51.806
Dist. restrs. and SS energy: 5.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1302.152636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.152636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.038942 (E_RNA)
where:
Base-Base interactions energy: -870.607
where: short stacking energy: -360.805
Base-Backbone interact. energy: -2.360
local terms energy: -433.071708
where:
bonds (distance) C4'-P energy: -74.915
bonds (distance) P-C4' energy: -77.936
flat angles C4'-P-C4' energy: -94.573
flat angles P-C4'-P energy: -57.288
tors. eta vs tors. theta energy: -128.360
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1247.511344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.511344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.205386 (E_RNA)
where:
Base-Base interactions energy: -862.987
where: short stacking energy: -324.411
Base-Backbone interact. energy: -0.919
local terms energy: -388.299788
where:
bonds (distance) C4'-P energy: -69.071
bonds (distance) P-C4' energy: -73.636
flat angles C4'-P-C4' energy: -78.521
flat angles P-C4'-P energy: -56.892
tors. eta vs tors. theta energy: -110.180
Dist. restrs. and SS energy: 4.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1181.823614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.823614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.676460 (E_RNA)
where:
Base-Base interactions energy: -778.696
where: short stacking energy: -321.469
Base-Backbone interact. energy: 1.235
local terms energy: -409.215437
where:
bonds (distance) C4'-P energy: -75.832
bonds (distance) P-C4' energy: -79.143
flat angles C4'-P-C4' energy: -86.644
flat angles P-C4'-P energy: -58.178
tors. eta vs tors. theta energy: -109.418
Dist. restrs. and SS energy: 4.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1119.418405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.418405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.813523 (E_RNA)
where:
Base-Base interactions energy: -722.770
where: short stacking energy: -294.773
Base-Backbone interact. energy: -1.701
local terms energy: -399.342627
where:
bonds (distance) C4'-P energy: -84.212
bonds (distance) P-C4' energy: -76.954
flat angles C4'-P-C4' energy: -86.273
flat angles P-C4'-P energy: -48.528
tors. eta vs tors. theta energy: -103.375
Dist. restrs. and SS energy: 4.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1058.247089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.247089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.538853 (E_RNA)
where:
Base-Base interactions energy: -711.160
where: short stacking energy: -286.553
Base-Backbone interact. energy: 1.107
local terms energy: -351.485775
where:
bonds (distance) C4'-P energy: -60.388
bonds (distance) P-C4' energy: -73.326
flat angles C4'-P-C4' energy: -79.898
flat angles P-C4'-P energy: -43.928
tors. eta vs tors. theta energy: -93.945
Dist. restrs. and SS energy: 3.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -998.230275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.230275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.251905 (E_RNA)
where:
Base-Base interactions energy: -653.605
where: short stacking energy: -255.424
Base-Backbone interact. energy: -0.692
local terms energy: -348.955560
where:
bonds (distance) C4'-P energy: -64.905
bonds (distance) P-C4' energy: -82.174
flat angles C4'-P-C4' energy: -75.313
flat angles P-C4'-P energy: -45.872
tors. eta vs tors. theta energy: -80.692
Dist. restrs. and SS energy: 5.022 (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: 170
Temperature: 1.200000
Total energy: -848.290773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.290773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.740665 (E_RNA)
where:
Base-Base interactions energy: -558.050
where: short stacking energy: -236.246
Base-Backbone interact. energy: -2.460
local terms energy: -292.230500
where:
bonds (distance) C4'-P energy: -58.131
bonds (distance) P-C4' energy: -76.433
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -36.813
tors. eta vs tors. theta energy: -53.513
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: 8
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -824.180198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.180198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.974297 (E_RNA)
where:
Base-Base interactions energy: -528.304
where: short stacking energy: -220.798
Base-Backbone interact. energy: -2.122
local terms energy: -298.548120
where:
bonds (distance) C4'-P energy: -60.236
bonds (distance) P-C4' energy: -73.795
flat angles C4'-P-C4' energy: -54.200
flat angles P-C4'-P energy: -49.922
tors. eta vs tors. theta energy: -60.395
Dist. restrs. and SS energy: 4.794 (S_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: 170
Temperature: 1.300000
Total energy: -798.448293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.448293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.095315 (E_RNA)
where:
Base-Base interactions energy: -521.527
where: short stacking energy: -196.878
Base-Backbone interact. energy: 0.975
local terms energy: -281.543946
where:
bonds (distance) C4'-P energy: -54.120
bonds (distance) P-C4' energy: -54.017
flat angles C4'-P-C4' energy: -71.385
flat angles P-C4'-P energy: -36.780
tors. eta vs tors. theta energy: -65.241
Dist. restrs. and SS energy: 3.647 (S_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: 170
Temperature: 1.350000
Total energy: -719.346365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.346365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.092021 (E_RNA)
where:
Base-Base interactions energy: -457.799
where: short stacking energy: -182.735
Base-Backbone interact. energy: -0.025
local terms energy: -271.268066
where:
bonds (distance) C4'-P energy: -65.495
bonds (distance) P-C4' energy: -70.415
flat angles C4'-P-C4' energy: -50.431
flat angles P-C4'-P energy: -41.792
tors. eta vs tors. theta energy: -43.136
Dist. restrs. and SS energy: 9.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1319.230633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.230633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.774664 (E_RNA)
where:
Base-Base interactions energy: -904.379
where: short stacking energy: -362.293
Base-Backbone interact. energy: -2.361
local terms energy: -417.034419
where:
bonds (distance) C4'-P energy: -76.625
bonds (distance) P-C4' energy: -74.421
flat angles C4'-P-C4' energy: -84.102
flat angles P-C4'-P energy: -57.722
tors. eta vs tors. theta energy: -124.165
Dist. restrs. and SS energy: 4.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1249.305768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.305768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.299200 (E_RNA)
where:
Base-Base interactions energy: -852.199
where: short stacking energy: -332.301
Base-Backbone interact. energy: -2.646
local terms energy: -399.454066
where:
bonds (distance) C4'-P energy: -79.079
bonds (distance) P-C4' energy: -80.486
flat angles C4'-P-C4' energy: -90.683
flat angles P-C4'-P energy: -44.088
tors. eta vs tors. theta energy: -105.118
Dist. restrs. and SS energy: 4.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1158.617358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.156438 (E_RNA)
where:
Base-Base interactions energy: -788.671
where: short stacking energy: -329.190
Base-Backbone interact. energy: 1.494
local terms energy: -375.979389
where:
bonds (distance) C4'-P energy: -62.087
bonds (distance) P-C4' energy: -76.620
flat angles C4'-P-C4' energy: -73.142
flat angles P-C4'-P energy: -61.199
tors. eta vs tors. theta energy: -102.931
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: 4, replica: 9
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1113.722048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.722048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.218867 (E_RNA)
where:
Base-Base interactions energy: -739.228
where: short stacking energy: -308.080
Base-Backbone interact. energy: 0.793
local terms energy: -379.784319
where:
bonds (distance) C4'-P energy: -72.822
bonds (distance) P-C4' energy: -74.897
flat angles C4'-P-C4' energy: -76.800
flat angles P-C4'-P energy: -54.327
tors. eta vs tors. theta energy: -100.939
Dist. restrs. and SS energy: 4.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1052.292920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.292920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.805075 (E_RNA)
where:
Base-Base interactions energy: -697.851
where: short stacking energy: -288.226
Base-Backbone interact. energy: -1.515
local terms energy: -356.439023
where:
bonds (distance) C4'-P energy: -76.458
bonds (distance) P-C4' energy: -70.797
flat angles C4'-P-C4' energy: -76.140
flat angles P-C4'-P energy: -36.062
tors. eta vs tors. theta energy: -96.981
Dist. restrs. and SS energy: 3.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -954.723663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.723663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.864350 (E_RNA)
where:
Base-Base interactions energy: -621.110
where: short stacking energy: -265.859
Base-Backbone interact. energy: -0.126
local terms energy: -339.628380
where:
bonds (distance) C4'-P energy: -62.725
bonds (distance) P-C4' energy: -68.852
flat angles C4'-P-C4' energy: -79.372
flat angles P-C4'-P energy: -52.738
tors. eta vs tors. theta energy: -75.942
Dist. restrs. and SS energy: 6.141 (S_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: 171
Temperature: 1.200000
Total energy: -1007.939334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.939334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.589963 (E_RNA)
where:
Base-Base interactions energy: -651.024
where: short stacking energy: -261.797
Base-Backbone interact. energy: -0.097
local terms energy: -361.468880
where:
bonds (distance) C4'-P energy: -73.475
bonds (distance) P-C4' energy: -75.636
flat angles C4'-P-C4' energy: -79.856
flat angles P-C4'-P energy: -47.715
tors. eta vs tors. theta energy: -84.787
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -826.051484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.051484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.298134 (E_RNA)
where:
Base-Base interactions energy: -521.638
where: short stacking energy: -215.212
Base-Backbone interact. energy: -2.068
local terms energy: -307.592845
where:
bonds (distance) C4'-P energy: -62.432
bonds (distance) P-C4' energy: -71.517
flat angles C4'-P-C4' energy: -75.057
flat angles P-C4'-P energy: -43.029
tors. eta vs tors. theta energy: -55.557
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: 9, replica: 2
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -777.531422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.531422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.248395 (E_RNA)
where:
Base-Base interactions energy: -502.537
where: short stacking energy: -188.449
Base-Backbone interact. energy: -0.520
local terms energy: -279.191830
where:
bonds (distance) C4'-P energy: -63.087
bonds (distance) P-C4' energy: -57.783
flat angles C4'-P-C4' energy: -66.121
flat angles P-C4'-P energy: -43.475
tors. eta vs tors. theta energy: -48.726
Dist. restrs. and SS energy: 4.717 (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: 6
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -735.632772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.632772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.718753 (E_RNA)
where:
Base-Base interactions energy: -491.379
where: short stacking energy: -193.746
Base-Backbone interact. energy: 4.881
local terms energy: -267.220470
where:
bonds (distance) C4'-P energy: -57.125
bonds (distance) P-C4' energy: -61.868
flat angles C4'-P-C4' energy: -47.006
flat angles P-C4'-P energy: -44.854
tors. eta vs tors. theta energy: -56.368
Dist. restrs. and SS energy: 18.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1299.858504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.858504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.969069 (E_RNA)
where:
Base-Base interactions energy: -883.574
where: short stacking energy: -346.297
Base-Backbone interact. energy: -0.246
local terms energy: -419.149513
where:
bonds (distance) C4'-P energy: -72.604
bonds (distance) P-C4' energy: -84.845
flat angles C4'-P-C4' energy: -86.381
flat angles P-C4'-P energy: -59.852
tors. eta vs tors. theta energy: -115.468
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: 2, replica: 3
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1241.673062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.673062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.394283 (E_RNA)
where:
Base-Base interactions energy: -843.855
where: short stacking energy: -324.139
Base-Backbone interact. energy: -3.891
local terms energy: -399.647782
where:
bonds (distance) C4'-P energy: -72.177
bonds (distance) P-C4' energy: -86.275
flat angles C4'-P-C4' energy: -83.549
flat angles P-C4'-P energy: -51.829
tors. eta vs tors. theta energy: -105.817
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: 3, replica: 7
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1222.460008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.460008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.767641 (E_RNA)
where:
Base-Base interactions energy: -824.450
where: short stacking energy: -345.326
Base-Backbone interact. energy: 1.508
local terms energy: -404.825010
where:
bonds (distance) C4'-P energy: -69.385
bonds (distance) P-C4' energy: -73.044
flat angles C4'-P-C4' energy: -93.979
flat angles P-C4'-P energy: -55.394
tors. eta vs tors. theta energy: -113.023
Dist. restrs. and SS energy: 5.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1096.658898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.658898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.136936 (E_RNA)
where:
Base-Base interactions energy: -719.169
where: short stacking energy: -296.534
Base-Backbone interact. energy: -0.730
local terms energy: -380.238382
where:
bonds (distance) C4'-P energy: -83.090
bonds (distance) P-C4' energy: -81.276
flat angles C4'-P-C4' energy: -72.996
flat angles P-C4'-P energy: -51.401
tors. eta vs tors. theta energy: -91.475
Dist. restrs. and SS energy: 3.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -984.256843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.256843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.641155 (E_RNA)
where:
Base-Base interactions energy: -657.546
where: short stacking energy: -268.467
Base-Backbone interact. energy: -0.214
local terms energy: -332.880782
where:
bonds (distance) C4'-P energy: -63.342
bonds (distance) P-C4' energy: -75.713
flat angles C4'-P-C4' energy: -67.903
flat angles P-C4'-P energy: -51.283
tors. eta vs tors. theta energy: -74.640
Dist. restrs. and SS energy: 6.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1013.344099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.344099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.605095 (E_RNA)
where:
Base-Base interactions energy: -651.581
where: short stacking energy: -276.298
Base-Backbone interact. energy: 2.124
local terms energy: -368.148386
where:
bonds (distance) C4'-P energy: -77.425
bonds (distance) P-C4' energy: -67.610
flat angles C4'-P-C4' energy: -82.693
flat angles P-C4'-P energy: -53.505
tors. eta vs tors. theta energy: -86.916
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -981.528549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.528549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.941161 (E_RNA)
where:
Base-Base interactions energy: -651.144
where: short stacking energy: -259.992
Base-Backbone interact. energy: 0.518
local terms energy: -335.314621
where:
bonds (distance) C4'-P energy: -62.652
bonds (distance) P-C4' energy: -75.205
flat angles C4'-P-C4' energy: -69.397
flat angles P-C4'-P energy: -49.735
tors. eta vs tors. theta energy: -78.325
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -848.812448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.812448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.677619 (E_RNA)
where:
Base-Base interactions energy: -545.668
where: short stacking energy: -210.461
Base-Backbone interact. energy: -0.055
local terms energy: -307.955160
where:
bonds (distance) C4'-P energy: -68.060
bonds (distance) P-C4' energy: -71.122
flat angles C4'-P-C4' energy: -67.201
flat angles P-C4'-P energy: -40.841
tors. eta vs tors. theta energy: -60.730
Dist. restrs. and SS energy: 4.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -809.964217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.964217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.460989 (E_RNA)
where:
Base-Base interactions energy: -535.368
where: short stacking energy: -210.583
Base-Backbone interact. energy: -2.510
local terms energy: -277.583113
where:
bonds (distance) C4'-P energy: -58.263
bonds (distance) P-C4' energy: -52.034
flat angles C4'-P-C4' energy: -70.945
flat angles P-C4'-P energy: -33.376
tors. eta vs tors. theta energy: -62.965
Dist. restrs. and SS energy: 5.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -721.331906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.331906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.614991 (E_RNA)
where:
Base-Base interactions energy: -438.986
where: short stacking energy: -190.904
Base-Backbone interact. energy: -1.119
local terms energy: -288.509254
where:
bonds (distance) C4'-P energy: -55.654
bonds (distance) P-C4' energy: -66.592
flat angles C4'-P-C4' energy: -59.172
flat angles P-C4'-P energy: -48.199
tors. eta vs tors. theta energy: -58.892
Dist. restrs. and SS energy: 7.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1307.065666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.065666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.272345 (E_RNA)
where:
Base-Base interactions energy: -902.802
where: short stacking energy: -343.841
Base-Backbone interact. energy: -0.830
local terms energy: -407.640535
where:
bonds (distance) C4'-P energy: -75.065
bonds (distance) P-C4' energy: -75.007
flat angles C4'-P-C4' energy: -89.558
flat angles P-C4'-P energy: -53.538
tors. eta vs tors. theta energy: -114.472
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1237.606402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.606402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.567474 (E_RNA)
where:
Base-Base interactions energy: -834.101
where: short stacking energy: -304.748
Base-Backbone interact. energy: -1.672
local terms energy: -406.794280
where:
bonds (distance) C4'-P energy: -81.219
bonds (distance) P-C4' energy: -73.404
flat angles C4'-P-C4' energy: -87.887
flat angles P-C4'-P energy: -54.575
tors. eta vs tors. theta energy: -109.709
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: 3, replica: 7
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1155.339379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.339379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.753491 (E_RNA)
where:
Base-Base interactions energy: -773.409
where: short stacking energy: -307.835
Base-Backbone interact. energy: -1.026
local terms energy: -384.319096
where:
bonds (distance) C4'-P energy: -71.241
bonds (distance) P-C4' energy: -85.109
flat angles C4'-P-C4' energy: -79.714
flat angles P-C4'-P energy: -45.856
tors. eta vs tors. theta energy: -102.399
Dist. restrs. and SS energy: 3.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1079.175611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.175611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.056181 (E_RNA)
where:
Base-Base interactions energy: -721.477
where: short stacking energy: -304.146
Base-Backbone interact. energy: 0.120
local terms energy: -364.699418
where:
bonds (distance) C4'-P energy: -58.052
bonds (distance) P-C4' energy: -66.737
flat angles C4'-P-C4' energy: -88.200
flat angles P-C4'-P energy: -55.534
tors. eta vs tors. theta energy: -96.178
Dist. restrs. and SS energy: 6.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -923.783582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.783582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.401397 (E_RNA)
where:
Base-Base interactions energy: -575.611
where: short stacking energy: -259.773
Base-Backbone interact. energy: -0.457
local terms energy: -351.333188
where:
bonds (distance) C4'-P energy: -74.152
bonds (distance) P-C4' energy: -77.077
flat angles C4'-P-C4' energy: -72.065
flat angles P-C4'-P energy: -41.956
tors. eta vs tors. theta energy: -86.084
Dist. restrs. and SS energy: 3.618 (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: 10
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -1008.809927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.809927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.204928 (E_RNA)
where:
Base-Base interactions energy: -641.630
where: short stacking energy: -257.355
Base-Backbone interact. energy: 1.336
local terms energy: -373.911002
where:
bonds (distance) C4'-P energy: -72.562
bonds (distance) P-C4' energy: -84.606
flat angles C4'-P-C4' energy: -75.559
flat angles P-C4'-P energy: -55.737
tors. eta vs tors. theta energy: -85.447
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -1029.153236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.153236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.774694 (E_RNA)
where:
Base-Base interactions energy: -679.437
where: short stacking energy: -285.312
Base-Backbone interact. energy: 2.250
local terms energy: -356.587504
where:
bonds (distance) C4'-P energy: -74.587
bonds (distance) P-C4' energy: -64.769
flat angles C4'-P-C4' energy: -68.758
flat angles P-C4'-P energy: -52.762
tors. eta vs tors. theta energy: -95.712
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -808.405206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.405206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.945869 (E_RNA)
where:
Base-Base interactions energy: -520.109
where: short stacking energy: -199.105
Base-Backbone interact. energy: -1.359
local terms energy: -291.478434
where:
bonds (distance) C4'-P energy: -68.034
bonds (distance) P-C4' energy: -77.333
flat angles C4'-P-C4' energy: -56.604
flat angles P-C4'-P energy: -31.171
tors. eta vs tors. theta energy: -58.337
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -755.057328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.057328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.005577 (E_RNA)
where:
Base-Base interactions energy: -450.764
where: short stacking energy: -171.971
Base-Backbone interact. energy: 2.800
local terms energy: -313.041363
where:
bonds (distance) C4'-P energy: -69.524
bonds (distance) P-C4' energy: -74.613
flat angles C4'-P-C4' energy: -71.510
flat angles P-C4'-P energy: -47.583
tors. eta vs tors. theta energy: -49.811
Dist. restrs. and SS energy: 5.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -682.373093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.373093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.815728 (E_RNA)
where:
Base-Base interactions energy: -414.957
where: short stacking energy: -179.034
Base-Backbone interact. energy: 3.313
local terms energy: -279.172284
where:
bonds (distance) C4'-P energy: -66.307
bonds (distance) P-C4' energy: -58.478
flat angles C4'-P-C4' energy: -66.815
flat angles P-C4'-P energy: -43.419
tors. eta vs tors. theta energy: -44.153
Dist. restrs. and SS energy: 8.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1307.049230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.049230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.027140 (E_RNA)
where:
Base-Base interactions energy: -873.757
where: short stacking energy: -348.175
Base-Backbone interact. energy: 0.789
local terms energy: -438.059461
where:
bonds (distance) C4'-P energy: -79.029
bonds (distance) P-C4' energy: -81.412
flat angles C4'-P-C4' energy: -88.507
flat angles P-C4'-P energy: -64.814
tors. eta vs tors. theta energy: -124.297
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1235.939071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.939071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.256141 (E_RNA)
where:
Base-Base interactions energy: -836.868
where: short stacking energy: -327.773
Base-Backbone interact. energy: -1.226
local terms energy: -405.162317
where:
bonds (distance) C4'-P energy: -79.003
bonds (distance) P-C4' energy: -85.138
flat angles C4'-P-C4' energy: -73.548
flat angles P-C4'-P energy: -55.612
tors. eta vs tors. theta energy: -111.861
Dist. restrs. and SS energy: 7.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1160.821622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.821622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.505953 (E_RNA)
where:
Base-Base interactions energy: -777.590
where: short stacking energy: -301.076
Base-Backbone interact. energy: -0.986
local terms energy: -385.929552
where:
bonds (distance) C4'-P energy: -66.661
bonds (distance) P-C4' energy: -77.759
flat angles C4'-P-C4' energy: -85.450
flat angles P-C4'-P energy: -58.308
tors. eta vs tors. theta energy: -97.752
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: 4, replica: 9
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1117.707084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.707084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.300719 (E_RNA)
where:
Base-Base interactions energy: -743.067
where: short stacking energy: -302.090
Base-Backbone interact. energy: -0.216
local terms energy: -378.017251
where:
bonds (distance) C4'-P energy: -66.647
bonds (distance) P-C4' energy: -67.375
flat angles C4'-P-C4' energy: -88.943
flat angles P-C4'-P energy: -59.669
tors. eta vs tors. theta energy: -95.383
Dist. restrs. and SS energy: 3.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1046.135034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.135034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.555345 (E_RNA)
where:
Base-Base interactions energy: -683.290
where: short stacking energy: -278.685
Base-Backbone interact. energy: -0.885
local terms energy: -367.380035
where:
bonds (distance) C4'-P energy: -71.726
bonds (distance) P-C4' energy: -73.330
flat angles C4'-P-C4' energy: -82.844
flat angles P-C4'-P energy: -49.166
tors. eta vs tors. theta energy: -90.314
Dist. restrs. and SS energy: 5.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -876.400189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.400189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.699016 (E_RNA)
where:
Base-Base interactions energy: -561.834
where: short stacking energy: -219.466
Base-Backbone interact. energy: -0.559
local terms energy: -318.305675
where:
bonds (distance) C4'-P energy: -72.428
bonds (distance) P-C4' energy: -71.097
flat angles C4'-P-C4' energy: -69.058
flat angles P-C4'-P energy: -50.315
tors. eta vs tors. theta energy: -55.408
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -985.564633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.564633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.223584 (E_RNA)
where:
Base-Base interactions energy: -644.866
where: short stacking energy: -263.988
Base-Backbone interact. energy: -1.002
local terms energy: -343.355488
where:
bonds (distance) C4'-P energy: -78.475
bonds (distance) P-C4' energy: -55.691
flat angles C4'-P-C4' energy: -76.435
flat angles P-C4'-P energy: -47.844
tors. eta vs tors. theta energy: -84.910
Dist. restrs. and SS energy: 3.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -819.757071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.757071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.572710 (E_RNA)
where:
Base-Base interactions energy: -501.894
where: short stacking energy: -192.436
Base-Backbone interact. energy: 4.729
local terms energy: -327.408026
where:
bonds (distance) C4'-P energy: -62.671
bonds (distance) P-C4' energy: -73.777
flat angles C4'-P-C4' energy: -81.351
flat angles P-C4'-P energy: -45.717
tors. eta vs tors. theta energy: -63.891
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: 9, replica: 2
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -827.667407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.667407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.034776 (E_RNA)
where:
Base-Base interactions energy: -537.813
where: short stacking energy: -219.620
Base-Backbone interact. energy: -0.439
local terms energy: -293.782625
where:
bonds (distance) C4'-P energy: -65.948
bonds (distance) P-C4' energy: -54.992
flat angles C4'-P-C4' energy: -77.220
flat angles P-C4'-P energy: -37.285
tors. eta vs tors. theta energy: -58.338
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -687.785520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.785520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.999839 (E_RNA)
where:
Base-Base interactions energy: -443.253
where: short stacking energy: -170.154
Base-Backbone interact. energy: -1.915
local terms energy: -249.832476
where:
bonds (distance) C4'-P energy: -69.262
bonds (distance) P-C4' energy: -57.212
flat angles C4'-P-C4' energy: -50.999
flat angles P-C4'-P energy: -34.691
tors. eta vs tors. theta energy: -37.669
Dist. restrs. and SS energy: 7.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1337.964380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.964380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.813020 (E_RNA)
where:
Base-Base interactions energy: -907.333
where: short stacking energy: -357.449
Base-Backbone interact. energy: -1.789
local terms energy: -432.690431
where:
bonds (distance) C4'-P energy: -80.230
bonds (distance) P-C4' energy: -76.625
flat angles C4'-P-C4' energy: -93.871
flat angles P-C4'-P energy: -56.875
tors. eta vs tors. theta energy: -125.090
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: 2, replica: 3
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1234.143915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.143915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.932141 (E_RNA)
where:
Base-Base interactions energy: -846.855
where: short stacking energy: -324.159
Base-Backbone interact. energy: -2.803
local terms energy: -388.273960
where:
bonds (distance) C4'-P energy: -72.116
bonds (distance) P-C4' energy: -68.072
flat angles C4'-P-C4' energy: -86.509
flat angles P-C4'-P energy: -56.515
tors. eta vs tors. theta energy: -105.063
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: 3, replica: 7
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1168.970493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.970493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.595192 (E_RNA)
where:
Base-Base interactions energy: -784.152
where: short stacking energy: -315.838
Base-Backbone interact. energy: -1.661
local terms energy: -386.782226
where:
bonds (distance) C4'-P energy: -68.393
bonds (distance) P-C4' energy: -68.314
flat angles C4'-P-C4' energy: -83.526
flat angles P-C4'-P energy: -57.540
tors. eta vs tors. theta energy: -109.010
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: 4, replica: 9
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1099.289088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.289088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.064176 (E_RNA)
where:
Base-Base interactions energy: -741.538
where: short stacking energy: -305.959
Base-Backbone interact. energy: -1.893
local terms energy: -360.632988
where:
bonds (distance) C4'-P energy: -56.946
bonds (distance) P-C4' energy: -71.869
flat angles C4'-P-C4' energy: -82.149
flat angles P-C4'-P energy: -51.836
tors. eta vs tors. theta energy: -97.834
Dist. restrs. and SS energy: 4.775 (S_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: 175
Temperature: 1.100000
Total energy: -1041.724683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.724683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.210849 (E_RNA)
where:
Base-Base interactions energy: -708.630
where: short stacking energy: -286.985
Base-Backbone interact. energy: 0.870
local terms energy: -338.450427
where:
bonds (distance) C4'-P energy: -71.424
bonds (distance) P-C4' energy: -65.798
flat angles C4'-P-C4' energy: -62.561
flat angles P-C4'-P energy: -53.789
tors. eta vs tors. theta energy: -84.879
Dist. restrs. and SS energy: 4.486 (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: 5
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1018.886864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.886864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.844104 (E_RNA)
where:
Base-Base interactions energy: -691.933
where: short stacking energy: -275.795
Base-Backbone interact. energy: 0.543
local terms energy: -332.453912
where:
bonds (distance) C4'-P energy: -71.775
bonds (distance) P-C4' energy: -60.026
flat angles C4'-P-C4' energy: -74.668
flat angles P-C4'-P energy: -38.167
tors. eta vs tors. theta energy: -87.818
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: 7, replica: 1
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -846.272583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.272583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.332560 (E_RNA)
where:
Base-Base interactions energy: -518.405
where: short stacking energy: -227.453
Base-Backbone interact. energy: -0.392
local terms energy: -331.536055
where:
bonds (distance) C4'-P energy: -72.656
bonds (distance) P-C4' energy: -59.643
flat angles C4'-P-C4' energy: -69.066
flat angles P-C4'-P energy: -49.596
tors. eta vs tors. theta energy: -80.575
Dist. restrs. and SS energy: 4.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -821.317926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.317926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.417187 (E_RNA)
where:
Base-Base interactions energy: -531.751
where: short stacking energy: -221.208
Base-Backbone interact. energy: 1.055
local terms energy: -292.720987
where:
bonds (distance) C4'-P energy: -68.515
bonds (distance) P-C4' energy: -64.320
flat angles C4'-P-C4' energy: -68.456
flat angles P-C4'-P energy: -31.858
tors. eta vs tors. theta energy: -59.574
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: 9, replica: 2
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -809.080784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.080784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.267898 (E_RNA)
where:
Base-Base interactions energy: -523.815
where: short stacking energy: -231.252
Base-Backbone interact. energy: -1.442
local terms energy: -288.011141
where:
bonds (distance) C4'-P energy: -57.308
bonds (distance) P-C4' energy: -66.246
flat angles C4'-P-C4' energy: -63.533
flat angles P-C4'-P energy: -36.408
tors. eta vs tors. theta energy: -64.516
Dist. restrs. and SS energy: 4.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -686.409656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.409656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.739658 (E_RNA)
where:
Base-Base interactions energy: -445.075
where: short stacking energy: -174.253
Base-Backbone interact. energy: 0.508
local terms energy: -253.172840
where:
bonds (distance) C4'-P energy: -49.642
bonds (distance) P-C4' energy: -54.264
flat angles C4'-P-C4' energy: -71.250
flat angles P-C4'-P energy: -39.615
tors. eta vs tors. theta energy: -38.401
Dist. restrs. and SS energy: 11.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1311.712743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.712743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.837529 (E_RNA)
where:
Base-Base interactions energy: -889.769
where: short stacking energy: -361.030
Base-Backbone interact. energy: -1.782
local terms energy: -423.286666
where:
bonds (distance) C4'-P energy: -81.161
bonds (distance) P-C4' energy: -77.961
flat angles C4'-P-C4' energy: -80.942
flat angles P-C4'-P energy: -67.627
tors. eta vs tors. theta energy: -115.596
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1232.080269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.080269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.379639 (E_RNA)
where:
Base-Base interactions energy: -832.931
where: short stacking energy: -314.537
Base-Backbone interact. energy: -0.311
local terms energy: -403.137414
where:
bonds (distance) C4'-P energy: -72.067
bonds (distance) P-C4' energy: -78.482
flat angles C4'-P-C4' energy: -94.052
flat angles P-C4'-P energy: -55.008
tors. eta vs tors. theta energy: -103.528
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1156.153401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.153401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.763978 (E_RNA)
where:
Base-Base interactions energy: -783.691
where: short stacking energy: -311.838
Base-Backbone interact. energy: -1.219
local terms energy: -377.854142
where:
bonds (distance) C4'-P energy: -68.670
bonds (distance) P-C4' energy: -63.745
flat angles C4'-P-C4' energy: -86.739
flat angles P-C4'-P energy: -56.435
tors. eta vs tors. theta energy: -102.265
Dist. restrs. and SS energy: 6.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1092.643775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.643775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.670050 (E_RNA)
where:
Base-Base interactions energy: -707.852
where: short stacking energy: -278.595
Base-Backbone interact. energy: -1.008
local terms energy: -387.810518
where:
bonds (distance) C4'-P energy: -69.611
bonds (distance) P-C4' energy: -86.144
flat angles C4'-P-C4' energy: -70.926
flat angles P-C4'-P energy: -63.047
tors. eta vs tors. theta energy: -98.083
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: 5, replica: 10
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1030.218483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.218483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.649643 (E_RNA)
where:
Base-Base interactions energy: -671.440
where: short stacking energy: -270.256
Base-Backbone interact. energy: -1.731
local terms energy: -362.479371
where:
bonds (distance) C4'-P energy: -78.466
bonds (distance) P-C4' energy: -74.152
flat angles C4'-P-C4' energy: -74.181
flat angles P-C4'-P energy: -52.592
tors. eta vs tors. theta energy: -83.089
Dist. restrs. and SS energy: 5.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -1032.694753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.694753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.263240 (E_RNA)
where:
Base-Base interactions energy: -697.241
where: short stacking energy: -265.018
Base-Backbone interact. energy: -1.262
local terms energy: -338.759720
where:
bonds (distance) C4'-P energy: -65.572
bonds (distance) P-C4' energy: -72.482
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -47.820
tors. eta vs tors. theta energy: -88.088
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: 7, replica: 1
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -868.302818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.302818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.490237 (E_RNA)
where:
Base-Base interactions energy: -565.477
where: short stacking energy: -251.139
Base-Backbone interact. energy: -1.970
local terms energy: -307.044009
where:
bonds (distance) C4'-P energy: -64.416
bonds (distance) P-C4' energy: -65.129
flat angles C4'-P-C4' energy: -73.698
flat angles P-C4'-P energy: -46.286
tors. eta vs tors. theta energy: -57.515
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -814.483379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.483379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.190930 (E_RNA)
where:
Base-Base interactions energy: -504.318
where: short stacking energy: -202.627
Base-Backbone interact. energy: -0.418
local terms energy: -311.454954
where:
bonds (distance) C4'-P energy: -58.708
bonds (distance) P-C4' energy: -59.323
flat angles C4'-P-C4' energy: -73.138
flat angles P-C4'-P energy: -51.066
tors. eta vs tors. theta energy: -69.220
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: 9, replica: 2
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -790.765192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.765192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.902806 (E_RNA)
where:
Base-Base interactions energy: -534.761
where: short stacking energy: -205.277
Base-Backbone interact. energy: -1.167
local terms energy: -259.974738
where:
bonds (distance) C4'-P energy: -55.646
bonds (distance) P-C4' energy: -67.177
flat angles C4'-P-C4' energy: -57.967
flat angles P-C4'-P energy: -30.829
tors. eta vs tors. theta energy: -48.356
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -701.265371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.265371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.616919 (E_RNA)
where:
Base-Base interactions energy: -442.574
where: short stacking energy: -166.882
Base-Backbone interact. energy: 4.386
local terms energy: -270.429017
where:
bonds (distance) C4'-P energy: -67.558
bonds (distance) P-C4' energy: -56.849
flat angles C4'-P-C4' energy: -62.058
flat angles P-C4'-P energy: -38.213
tors. eta vs tors. theta energy: -45.751
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: 4
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1337.065678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.065678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.068822 (E_RNA)
where:
Base-Base interactions energy: -917.243
where: short stacking energy: -379.068
Base-Backbone interact. energy: -1.618
local terms energy: -422.208609
where:
bonds (distance) C4'-P energy: -75.578
bonds (distance) P-C4' energy: -68.430
flat angles C4'-P-C4' energy: -89.038
flat angles P-C4'-P energy: -61.808
tors. eta vs tors. theta energy: -127.355
Dist. restrs. and SS energy: 4.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1237.484835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.484835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.863063 (E_RNA)
where:
Base-Base interactions energy: -849.282
where: short stacking energy: -321.856
Base-Backbone interact. energy: -1.928
local terms energy: -390.653676
where:
bonds (distance) C4'-P energy: -67.992
bonds (distance) P-C4' energy: -71.278
flat angles C4'-P-C4' energy: -93.092
flat angles P-C4'-P energy: -56.607
tors. eta vs tors. theta energy: -101.684
Dist. restrs. and SS energy: 4.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1157.242109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.151974 (E_RNA)
where:
Base-Base interactions energy: -790.611
where: short stacking energy: -305.076
Base-Backbone interact. energy: -0.085
local terms energy: -374.455904
where:
bonds (distance) C4'-P energy: -68.722
bonds (distance) P-C4' energy: -63.120
flat angles C4'-P-C4' energy: -82.562
flat angles P-C4'-P energy: -57.205
tors. eta vs tors. theta energy: -102.847
Dist. restrs. and SS energy: 7.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1081.551566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.551566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.618442 (E_RNA)
where:
Base-Base interactions energy: -718.161
where: short stacking energy: -284.904
Base-Backbone interact. energy: -1.613
local terms energy: -365.844721
where:
bonds (distance) C4'-P energy: -63.691
bonds (distance) P-C4' energy: -84.464
flat angles C4'-P-C4' energy: -85.723
flat angles P-C4'-P energy: -50.103
tors. eta vs tors. theta energy: -81.864
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1046.688385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.688385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.841284 (E_RNA)
where:
Base-Base interactions energy: -688.124
where: short stacking energy: -270.991
Base-Backbone interact. energy: -0.087
local terms energy: -363.630401
where:
bonds (distance) C4'-P energy: -67.413
bonds (distance) P-C4' energy: -78.586
flat angles C4'-P-C4' energy: -82.613
flat angles P-C4'-P energy: -49.488
tors. eta vs tors. theta energy: -85.530
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -966.384706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.384706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.407945 (E_RNA)
where:
Base-Base interactions energy: -642.954
where: short stacking energy: -260.798
Base-Backbone interact. energy: -1.684
local terms energy: -326.769974
where:
bonds (distance) C4'-P energy: -65.338
bonds (distance) P-C4' energy: -64.162
flat angles C4'-P-C4' energy: -71.842
flat angles P-C4'-P energy: -48.586
tors. eta vs tors. theta energy: -76.842
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -871.382405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.382405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.015015 (E_RNA)
where:
Base-Base interactions energy: -578.691
where: short stacking energy: -235.084
Base-Backbone interact. energy: 1.682
local terms energy: -302.005833
where:
bonds (distance) C4'-P energy: -69.233
bonds (distance) P-C4' energy: -46.744
flat angles C4'-P-C4' energy: -71.417
flat angles P-C4'-P energy: -54.568
tors. eta vs tors. theta energy: -60.044
Dist. restrs. and SS energy: 7.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -821.303236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.303236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.208503 (E_RNA)
where:
Base-Base interactions energy: -512.718
where: short stacking energy: -203.211
Base-Backbone interact. energy: 0.027
local terms energy: -309.517675
where:
bonds (distance) C4'-P energy: -60.933
bonds (distance) P-C4' energy: -76.033
flat angles C4'-P-C4' energy: -69.989
flat angles P-C4'-P energy: -35.521
tors. eta vs tors. theta energy: -67.041
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: 9, replica: 2
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -806.404423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.404423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.152628 (E_RNA)
where:
Base-Base interactions energy: -544.918
where: short stacking energy: -212.647
Base-Backbone interact. energy: -0.117
local terms energy: -266.117871
where:
bonds (distance) C4'-P energy: -66.069
bonds (distance) P-C4' energy: -53.987
flat angles C4'-P-C4' energy: -59.870
flat angles P-C4'-P energy: -35.415
tors. eta vs tors. theta energy: -50.777
Dist. restrs. and SS energy: 4.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -716.031547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.031547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.136268 (E_RNA)
where:
Base-Base interactions energy: -456.992
where: short stacking energy: -184.600
Base-Backbone interact. energy: 2.692
local terms energy: -267.836036
where:
bonds (distance) C4'-P energy: -61.107
bonds (distance) P-C4' energy: -65.097
flat angles C4'-P-C4' energy: -66.829
flat angles P-C4'-P energy: -28.221
tors. eta vs tors. theta energy: -46.582
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: 1, replica: 4
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1331.387441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.387441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.032320 (E_RNA)
where:
Base-Base interactions energy: -923.171
where: short stacking energy: -366.151
Base-Backbone interact. energy: -1.867
local terms energy: -410.994336
where:
bonds (distance) C4'-P energy: -72.887
bonds (distance) P-C4' energy: -81.016
flat angles C4'-P-C4' energy: -82.025
flat angles P-C4'-P energy: -52.391
tors. eta vs tors. theta energy: -122.675
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1259.519790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.519790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.120111 (E_RNA)
where:
Base-Base interactions energy: -868.404
where: short stacking energy: -316.317
Base-Backbone interact. energy: -4.670
local terms energy: -390.046887
where:
bonds (distance) C4'-P energy: -72.755
bonds (distance) P-C4' energy: -72.819
flat angles C4'-P-C4' energy: -82.199
flat angles P-C4'-P energy: -56.763
tors. eta vs tors. theta energy: -105.511
Dist. restrs. and SS energy: 3.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1143.972010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.972010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.308152 (E_RNA)
where:
Base-Base interactions energy: -772.761
where: short stacking energy: -289.680
Base-Backbone interact. energy: 0.674
local terms energy: -377.221697
where:
bonds (distance) C4'-P energy: -74.698
bonds (distance) P-C4' energy: -89.373
flat angles C4'-P-C4' energy: -79.419
flat angles P-C4'-P energy: -45.574
tors. eta vs tors. theta energy: -88.157
Dist. restrs. and SS energy: 5.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1070.132297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.132297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.166601 (E_RNA)
where:
Base-Base interactions energy: -697.720
where: short stacking energy: -286.466
Base-Backbone interact. energy: -1.465
local terms energy: -374.981748
where:
bonds (distance) C4'-P energy: -85.742
bonds (distance) P-C4' energy: -66.417
flat angles C4'-P-C4' energy: -75.486
flat angles P-C4'-P energy: -55.686
tors. eta vs tors. theta energy: -91.651
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: 5, replica: 10
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1019.157712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.157712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.244887 (E_RNA)
where:
Base-Base interactions energy: -680.307
where: short stacking energy: -277.509
Base-Backbone interact. energy: 1.598
local terms energy: -344.536124
where:
bonds (distance) C4'-P energy: -70.351
bonds (distance) P-C4' energy: -62.494
flat angles C4'-P-C4' energy: -81.000
flat angles P-C4'-P energy: -51.724
tors. eta vs tors. theta energy: -78.967
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: 6, replica: 5
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -985.524287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.524287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.259085 (E_RNA)
where:
Base-Base interactions energy: -633.352
where: short stacking energy: -273.225
Base-Backbone interact. energy: -2.683
local terms energy: -354.223322
where:
bonds (distance) C4'-P energy: -75.499
bonds (distance) P-C4' energy: -69.177
flat angles C4'-P-C4' energy: -70.440
flat angles P-C4'-P energy: -54.541
tors. eta vs tors. theta energy: -84.567
Dist. restrs. and SS energy: 4.735 (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: 1
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -866.191993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.191993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.329334 (E_RNA)
where:
Base-Base interactions energy: -540.476
where: short stacking energy: -217.132
Base-Backbone interact. energy: 1.162
local terms energy: -334.015756
where:
bonds (distance) C4'-P energy: -64.693
bonds (distance) P-C4' energy: -80.721
flat angles C4'-P-C4' energy: -66.688
flat angles P-C4'-P energy: -56.665
tors. eta vs tors. theta energy: -65.248
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -797.278107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.278107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.243624 (E_RNA)
where:
Base-Base interactions energy: -495.815
where: short stacking energy: -203.987
Base-Backbone interact. energy: -1.038
local terms energy: -304.390255
where:
bonds (distance) C4'-P energy: -71.981
bonds (distance) P-C4' energy: -72.691
flat angles C4'-P-C4' energy: -69.833
flat angles P-C4'-P energy: -38.988
tors. eta vs tors. theta energy: -50.897
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -763.237438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.237438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.319244 (E_RNA)
where:
Base-Base interactions energy: -498.158
where: short stacking energy: -199.060
Base-Backbone interact. energy: -1.932
local terms energy: -268.228866
where:
bonds (distance) C4'-P energy: -31.279
bonds (distance) P-C4' energy: -63.408
flat angles C4'-P-C4' energy: -68.161
flat angles P-C4'-P energy: -53.574
tors. eta vs tors. theta energy: -51.807
Dist. restrs. and SS energy: 5.082 (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: 6
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -695.996275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.996275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.065056 (E_RNA)
where:
Base-Base interactions energy: -459.148
where: short stacking energy: -196.992
Base-Backbone interact. energy: 5.312
local terms energy: -253.228552
where:
bonds (distance) C4'-P energy: -47.732
bonds (distance) P-C4' energy: -66.777
flat angles C4'-P-C4' energy: -65.421
flat angles P-C4'-P energy: -28.389
tors. eta vs tors. theta energy: -44.910
Dist. restrs. and SS energy: 11.069 (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: 4
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1317.969424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.470640 (E_RNA)
where:
Base-Base interactions energy: -901.419
where: short stacking energy: -369.246
Base-Backbone interact. energy: -1.560
local terms energy: -419.491537
where:
bonds (distance) C4'-P energy: -79.825
bonds (distance) P-C4' energy: -71.401
flat angles C4'-P-C4' energy: -87.856
flat angles P-C4'-P energy: -60.355
tors. eta vs tors. theta energy: -120.056
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: 2, replica: 3
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1250.181238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.181238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.578428 (E_RNA)
where:
Base-Base interactions energy: -846.852
where: short stacking energy: -326.406
Base-Backbone interact. energy: -3.309
local terms energy: -405.416806
where:
bonds (distance) C4'-P energy: -70.496
bonds (distance) P-C4' energy: -79.066
flat angles C4'-P-C4' energy: -86.335
flat angles P-C4'-P energy: -59.255
tors. eta vs tors. theta energy: -110.265
Dist. restrs. and SS energy: 5.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1156.599378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.599378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.604530 (E_RNA)
where:
Base-Base interactions energy: -772.151
where: short stacking energy: -317.147
Base-Backbone interact. energy: -0.895
local terms energy: -388.558257
where:
bonds (distance) C4'-P energy: -75.137
bonds (distance) P-C4' energy: -80.875
flat angles C4'-P-C4' energy: -73.580
flat angles P-C4'-P energy: -51.153
tors. eta vs tors. theta energy: -107.813
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1082.935096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.935096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.120599 (E_RNA)
where:
Base-Base interactions energy: -718.392
where: short stacking energy: -301.191
Base-Backbone interact. energy: -1.513
local terms energy: -367.215480
where:
bonds (distance) C4'-P energy: -78.938
bonds (distance) P-C4' energy: -71.017
flat angles C4'-P-C4' energy: -70.529
flat angles P-C4'-P energy: -59.084
tors. eta vs tors. theta energy: -87.648
Dist. restrs. and SS energy: 4.186 (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: 9
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1044.984666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.984666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.442926 (E_RNA)
where:
Base-Base interactions energy: -675.786
where: short stacking energy: -286.124
Base-Backbone interact. energy: -2.965
local terms energy: -370.691793
where:
bonds (distance) C4'-P energy: -77.992
bonds (distance) P-C4' energy: -69.359
flat angles C4'-P-C4' energy: -84.849
flat angles P-C4'-P energy: -45.790
tors. eta vs tors. theta energy: -92.701
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: 6, replica: 5
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -1000.753026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.753026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.240522 (E_RNA)
where:
Base-Base interactions energy: -664.351
where: short stacking energy: -288.711
Base-Backbone interact. energy: -0.432
local terms energy: -341.457928
where:
bonds (distance) C4'-P energy: -69.635
bonds (distance) P-C4' energy: -71.645
flat angles C4'-P-C4' energy: -73.702
flat angles P-C4'-P energy: -45.040
tors. eta vs tors. theta energy: -81.436
Dist. restrs. and SS energy: 5.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -887.875996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.875996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.882084 (E_RNA)
where:
Base-Base interactions energy: -573.674
where: short stacking energy: -238.832
Base-Backbone interact. energy: -2.010
local terms energy: -316.198173
where:
bonds (distance) C4'-P energy: -74.781
bonds (distance) P-C4' energy: -65.268
flat angles C4'-P-C4' energy: -62.800
flat angles P-C4'-P energy: -48.314
tors. eta vs tors. theta energy: -65.035
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -815.849596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.849596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.074792 (E_RNA)
where:
Base-Base interactions energy: -520.706
where: short stacking energy: -221.324
Base-Backbone interact. energy: 1.408
local terms energy: -302.776965
where:
bonds (distance) C4'-P energy: -73.695
bonds (distance) P-C4' energy: -64.789
flat angles C4'-P-C4' energy: -65.019
flat angles P-C4'-P energy: -41.755
tors. eta vs tors. theta energy: -57.518
Dist. restrs. and SS energy: 6.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -769.382721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.382721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.789537 (E_RNA)
where:
Base-Base interactions energy: -497.704
where: short stacking energy: -210.343
Base-Backbone interact. energy: 0.624
local terms energy: -275.708756
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -74.612
flat angles C4'-P-C4' energy: -65.471
flat angles P-C4'-P energy: -31.909
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 3.407 (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: 6
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -721.522591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.522591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.440599 (E_RNA)
where:
Base-Base interactions energy: -448.110
where: short stacking energy: -184.461
Base-Backbone interact. energy: 0.420
local terms energy: -281.750869
where:
bonds (distance) C4'-P energy: -64.541
bonds (distance) P-C4' energy: -61.349
flat angles C4'-P-C4' energy: -54.834
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -54.669
Dist. restrs. and SS energy: 7.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1338.673783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.673783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.090366 (E_RNA)
where:
Base-Base interactions energy: -914.323
where: short stacking energy: -377.290
Base-Backbone interact. energy: 0.414
local terms energy: -429.180861
where:
bonds (distance) C4'-P energy: -73.978
bonds (distance) P-C4' energy: -77.494
flat angles C4'-P-C4' energy: -95.348
flat angles P-C4'-P energy: -60.522
tors. eta vs tors. theta energy: -121.838
Dist. restrs. and SS energy: 4.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1238.264371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.264371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.580698 (E_RNA)
where:
Base-Base interactions energy: -831.002
where: short stacking energy: -314.027
Base-Backbone interact. energy: -1.344
local terms energy: -410.234609
where:
bonds (distance) C4'-P energy: -74.936
bonds (distance) P-C4' energy: -83.709
flat angles C4'-P-C4' energy: -88.411
flat angles P-C4'-P energy: -55.430
tors. eta vs tors. theta energy: -107.748
Dist. restrs. and SS energy: 4.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1212.827861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.827861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.687931 (E_RNA)
where:
Base-Base interactions energy: -820.251
where: short stacking energy: -343.938
Base-Backbone interact. energy: -0.605
local terms energy: -396.831160
where:
bonds (distance) C4'-P energy: -69.656
bonds (distance) P-C4' energy: -68.598
flat angles C4'-P-C4' energy: -80.769
flat angles P-C4'-P energy: -63.910
tors. eta vs tors. theta energy: -113.899
Dist. restrs. and SS energy: 4.860 (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: 10
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1052.310690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.310690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.538950 (E_RNA)
where:
Base-Base interactions energy: -675.577
where: short stacking energy: -279.641
Base-Backbone interact. energy: -0.778
local terms energy: -379.184368
where:
bonds (distance) C4'-P energy: -70.075
bonds (distance) P-C4' energy: -77.382
flat angles C4'-P-C4' energy: -91.083
flat angles P-C4'-P energy: -47.056
tors. eta vs tors. theta energy: -93.588
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: 5, replica: 9
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1044.539013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.539013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.300823 (E_RNA)
where:
Base-Base interactions energy: -683.735
where: short stacking energy: -271.483
Base-Backbone interact. energy: -1.827
local terms energy: -362.739585
where:
bonds (distance) C4'-P energy: -78.764
bonds (distance) P-C4' energy: -76.769
flat angles C4'-P-C4' energy: -70.732
flat angles P-C4'-P energy: -53.877
tors. eta vs tors. theta energy: -82.597
Dist. restrs. and SS energy: 3.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -977.392545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.392545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.644942 (E_RNA)
where:
Base-Base interactions energy: -621.646
where: short stacking energy: -246.526
Base-Backbone interact. energy: 0.422
local terms energy: -364.420782
where:
bonds (distance) C4'-P energy: -85.205
bonds (distance) P-C4' energy: -77.803
flat angles C4'-P-C4' energy: -65.749
flat angles P-C4'-P energy: -49.392
tors. eta vs tors. theta energy: -86.271
Dist. restrs. and SS energy: 8.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -862.151544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.151544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.656528 (E_RNA)
where:
Base-Base interactions energy: -561.059
where: short stacking energy: -212.787
Base-Backbone interact. energy: 0.879
local terms energy: -306.476346
where:
bonds (distance) C4'-P energy: -67.447
bonds (distance) P-C4' energy: -62.499
flat angles C4'-P-C4' energy: -60.912
flat angles P-C4'-P energy: -55.556
tors. eta vs tors. theta energy: -60.063
Dist. restrs. and SS energy: 4.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -839.891646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.891646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.329878 (E_RNA)
where:
Base-Base interactions energy: -558.514
where: short stacking energy: -216.865
Base-Backbone interact. energy: -0.931
local terms energy: -284.885438
where:
bonds (distance) C4'-P energy: -62.634
bonds (distance) P-C4' energy: -65.718
flat angles C4'-P-C4' energy: -64.328
flat angles P-C4'-P energy: -34.430
tors. eta vs tors. theta energy: -57.776
Dist. restrs. and SS energy: 4.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -798.857589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.857589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.994768 (E_RNA)
where:
Base-Base interactions energy: -501.901
where: short stacking energy: -198.186
Base-Backbone interact. energy: 0.994
local terms energy: -303.087984
where:
bonds (distance) C4'-P energy: -56.373
bonds (distance) P-C4' energy: -71.557
flat angles C4'-P-C4' energy: -79.111
flat angles P-C4'-P energy: -34.132
tors. eta vs tors. theta energy: -61.915
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: 6
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -705.898948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.898948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.674699 (E_RNA)
where:
Base-Base interactions energy: -436.257
where: short stacking energy: -179.157
Base-Backbone interact. energy: 0.350
local terms energy: -278.767704
where:
bonds (distance) C4'-P energy: -58.132
bonds (distance) P-C4' energy: -55.504
flat angles C4'-P-C4' energy: -72.634
flat angles P-C4'-P energy: -38.291
tors. eta vs tors. theta energy: -54.206
Dist. restrs. and SS energy: 8.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1317.963975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.963975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.669554 (E_RNA)
where:
Base-Base interactions energy: -889.652
where: short stacking energy: -357.520
Base-Backbone interact. energy: 0.252
local terms energy: -432.268884
where:
bonds (distance) C4'-P energy: -72.469
bonds (distance) P-C4' energy: -88.539
flat angles C4'-P-C4' energy: -84.130
flat angles P-C4'-P energy: -64.798
tors. eta vs tors. theta energy: -122.333
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1249.460273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.460273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.140241 (E_RNA)
where:
Base-Base interactions energy: -850.832
where: short stacking energy: -296.809
Base-Backbone interact. energy: -2.572
local terms energy: -401.735813
where:
bonds (distance) C4'-P energy: -63.665
bonds (distance) P-C4' energy: -92.260
flat angles C4'-P-C4' energy: -85.355
flat angles P-C4'-P energy: -61.545
tors. eta vs tors. theta energy: -98.911
Dist. restrs. and SS energy: 5.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1198.051531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.051531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.877348 (E_RNA)
where:
Base-Base interactions energy: -804.986
where: short stacking energy: -331.528
Base-Backbone interact. energy: -0.298
local terms energy: -397.593954
where:
bonds (distance) C4'-P energy: -75.808
bonds (distance) P-C4' energy: -72.377
flat angles C4'-P-C4' energy: -77.414
flat angles P-C4'-P energy: -58.626
tors. eta vs tors. theta energy: -113.368
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: 4, replica: 10
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1078.930094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.930094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.674742 (E_RNA)
where:
Base-Base interactions energy: -701.001
where: short stacking energy: -294.663
Base-Backbone interact. energy: -0.865
local terms energy: -380.809457
where:
bonds (distance) C4'-P energy: -73.443
bonds (distance) P-C4' energy: -68.807
flat angles C4'-P-C4' energy: -78.726
flat angles P-C4'-P energy: -56.195
tors. eta vs tors. theta energy: -103.639
Dist. restrs. and SS energy: 3.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1082.303447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.303447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.792363 (E_RNA)
where:
Base-Base interactions energy: -706.670
where: short stacking energy: -288.606
Base-Backbone interact. energy: 0.101
local terms energy: -380.223804
where:
bonds (distance) C4'-P energy: -74.333
bonds (distance) P-C4' energy: -69.723
flat angles C4'-P-C4' energy: -78.897
flat angles P-C4'-P energy: -62.931
tors. eta vs tors. theta energy: -94.341
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: 6, replica: 5
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -999.288781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.288781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.909613 (E_RNA)
where:
Base-Base interactions energy: -658.664
where: short stacking energy: -276.060
Base-Backbone interact. energy: 0.561
local terms energy: -345.806721
where:
bonds (distance) C4'-P energy: -72.979
bonds (distance) P-C4' energy: -67.060
flat angles C4'-P-C4' energy: -64.903
flat angles P-C4'-P energy: -53.405
tors. eta vs tors. theta energy: -87.459
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -901.141047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.141047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.386509 (E_RNA)
where:
Base-Base interactions energy: -576.465
where: short stacking energy: -237.111
Base-Backbone interact. energy: 0.530
local terms energy: -329.451143
where:
bonds (distance) C4'-P energy: -64.497
bonds (distance) P-C4' energy: -64.033
flat angles C4'-P-C4' energy: -79.984
flat angles P-C4'-P energy: -47.755
tors. eta vs tors. theta energy: -73.183
Dist. restrs. and SS energy: 4.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -833.712213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.712213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.013054 (E_RNA)
where:
Base-Base interactions energy: -511.379
where: short stacking energy: -213.467
Base-Backbone interact. energy: -0.545
local terms energy: -327.088835
where:
bonds (distance) C4'-P energy: -65.322
bonds (distance) P-C4' energy: -62.490
flat angles C4'-P-C4' energy: -75.266
flat angles P-C4'-P energy: -60.022
tors. eta vs tors. theta energy: -63.989
Dist. restrs. and SS energy: 5.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -817.386691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.386691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.513308 (E_RNA)
where:
Base-Base interactions energy: -531.815
where: short stacking energy: -215.397
Base-Backbone interact. energy: -1.078
local terms energy: -290.619856
where:
bonds (distance) C4'-P energy: -57.275
bonds (distance) P-C4' energy: -71.320
flat angles C4'-P-C4' energy: -58.858
flat angles P-C4'-P energy: -44.809
tors. eta vs tors. theta energy: -58.358
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -698.236582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.236582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.218582 (E_RNA)
where:
Base-Base interactions energy: -453.754
where: short stacking energy: -183.456
Base-Backbone interact. energy: -0.701
local terms energy: -251.763156
where:
bonds (distance) C4'-P energy: -56.063
bonds (distance) P-C4' energy: -47.695
flat angles C4'-P-C4' energy: -61.215
flat angles P-C4'-P energy: -31.980
tors. eta vs tors. theta energy: -54.810
Dist. restrs. and SS energy: 7.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1315.532836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.532836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.367345 (E_RNA)
where:
Base-Base interactions energy: -895.162
where: short stacking energy: -360.953
Base-Backbone interact. energy: -0.604
local terms energy: -423.601922
where:
bonds (distance) C4'-P energy: -79.358
bonds (distance) P-C4' energy: -84.653
flat angles C4'-P-C4' energy: -84.754
flat angles P-C4'-P energy: -55.730
tors. eta vs tors. theta energy: -119.107
Dist. restrs. and SS energy: 3.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1228.486105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.486105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.026977 (E_RNA)
where:
Base-Base interactions energy: -821.041
where: short stacking energy: -311.916
Base-Backbone interact. energy: -3.577
local terms energy: -411.408992
where:
bonds (distance) C4'-P energy: -74.536
bonds (distance) P-C4' energy: -87.485
flat angles C4'-P-C4' energy: -86.519
flat angles P-C4'-P energy: -58.555
tors. eta vs tors. theta energy: -104.313
Dist. restrs. and SS energy: 7.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1188.215180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.215180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.761918 (E_RNA)
where:
Base-Base interactions energy: -800.383
where: short stacking energy: -341.245
Base-Backbone interact. energy: -2.694
local terms energy: -389.684547
where:
bonds (distance) C4'-P energy: -60.637
bonds (distance) P-C4' energy: -70.792
flat angles C4'-P-C4' energy: -86.186
flat angles P-C4'-P energy: -56.590
tors. eta vs tors. theta energy: -115.479
Dist. restrs. and SS energy: 4.547 (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: 10
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1102.138472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.138472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.181609 (E_RNA)
where:
Base-Base interactions energy: -713.576
where: short stacking energy: -302.442
Base-Backbone interact. energy: -0.071
local terms energy: -393.534959
where:
bonds (distance) C4'-P energy: -73.383
bonds (distance) P-C4' energy: -76.999
flat angles C4'-P-C4' energy: -80.786
flat angles P-C4'-P energy: -56.119
tors. eta vs tors. theta energy: -106.247
Dist. restrs. and SS energy: 5.043 (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: 9
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1065.628768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.628768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.276910 (E_RNA)
where:
Base-Base interactions energy: -732.319
where: short stacking energy: -287.239
Base-Backbone interact. energy: -0.378
local terms energy: -336.579372
where:
bonds (distance) C4'-P energy: -58.067
bonds (distance) P-C4' energy: -71.349
flat angles C4'-P-C4' energy: -76.373
flat angles P-C4'-P energy: -44.929
tors. eta vs tors. theta energy: -85.862
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: 6, replica: 5
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -971.626351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.626351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.927443 (E_RNA)
where:
Base-Base interactions energy: -649.281
where: short stacking energy: -261.551
Base-Backbone interact. energy: -1.084
local terms energy: -325.562944
where:
bonds (distance) C4'-P energy: -73.994
bonds (distance) P-C4' energy: -73.902
flat angles C4'-P-C4' energy: -61.728
flat angles P-C4'-P energy: -38.574
tors. eta vs tors. theta energy: -77.366
Dist. restrs. and SS energy: 4.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -848.089507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.089507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.841249 (E_RNA)
where:
Base-Base interactions energy: -527.743
where: short stacking energy: -219.920
Base-Backbone interact. energy: -1.559
local terms energy: -324.538559
where:
bonds (distance) C4'-P energy: -64.398
bonds (distance) P-C4' energy: -63.845
flat angles C4'-P-C4' energy: -74.090
flat angles P-C4'-P energy: -46.705
tors. eta vs tors. theta energy: -75.501
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: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -851.936039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.936039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.483147 (E_RNA)
where:
Base-Base interactions energy: -546.209
where: short stacking energy: -235.970
Base-Backbone interact. energy: 0.419
local terms energy: -309.692940
where:
bonds (distance) C4'-P energy: -64.672
bonds (distance) P-C4' energy: -63.976
flat angles C4'-P-C4' energy: -57.686
flat angles P-C4'-P energy: -45.920
tors. eta vs tors. theta energy: -77.439
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: 9, replica: 2
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -830.805246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.805246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.867561 (E_RNA)
where:
Base-Base interactions energy: -559.368
where: short stacking energy: -231.773
Base-Backbone interact. energy: -1.133
local terms energy: -275.366589
where:
bonds (distance) C4'-P energy: -72.637
bonds (distance) P-C4' energy: -57.964
flat angles C4'-P-C4' energy: -60.511
flat angles P-C4'-P energy: -25.672
tors. eta vs tors. theta energy: -58.581
Dist. restrs. and SS energy: 5.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -722.675222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.675222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.082241 (E_RNA)
where:
Base-Base interactions energy: -472.771
where: short stacking energy: -188.751
Base-Backbone interact. energy: -1.398
local terms energy: -257.912467
where:
bonds (distance) C4'-P energy: -62.413
bonds (distance) P-C4' energy: -55.886
flat angles C4'-P-C4' energy: -58.517
flat angles P-C4'-P energy: -32.987
tors. eta vs tors. theta energy: -48.110
Dist. restrs. and SS energy: 9.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1320.262098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.262098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.137293 (E_RNA)
where:
Base-Base interactions energy: -892.539
where: short stacking energy: -353.160
Base-Backbone interact. energy: -2.124
local terms energy: -430.474575
where:
bonds (distance) C4'-P energy: -76.435
bonds (distance) P-C4' energy: -88.584
flat angles C4'-P-C4' energy: -83.406
flat angles P-C4'-P energy: -68.270
tors. eta vs tors. theta energy: -113.780
Dist. restrs. and SS energy: 4.875 (S_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: 183
Temperature: 0.950000
Total energy: -1248.631797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.631797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.023328 (E_RNA)
where:
Base-Base interactions energy: -831.794
where: short stacking energy: -318.787
Base-Backbone interact. energy: -2.335
local terms energy: -419.893990
where:
bonds (distance) C4'-P energy: -84.741
bonds (distance) P-C4' energy: -84.523
flat angles C4'-P-C4' energy: -88.522
flat angles P-C4'-P energy: -52.920
tors. eta vs tors. theta energy: -109.189
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: 3, replica: 7
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1200.954717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.954717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.762579 (E_RNA)
where:
Base-Base interactions energy: -800.493
where: short stacking energy: -347.451
Base-Backbone interact. energy: -0.530
local terms energy: -404.739101
where:
bonds (distance) C4'-P energy: -71.642
bonds (distance) P-C4' energy: -81.938
flat angles C4'-P-C4' energy: -82.663
flat angles P-C4'-P energy: -52.847
tors. eta vs tors. theta energy: -115.649
Dist. restrs. and SS energy: 4.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1092.252662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.252662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.126065 (E_RNA)
where:
Base-Base interactions energy: -720.324
where: short stacking energy: -308.221
Base-Backbone interact. energy: 0.067
local terms energy: -376.869026
where:
bonds (distance) C4'-P energy: -82.680
bonds (distance) P-C4' energy: -67.397
flat angles C4'-P-C4' energy: -83.999
flat angles P-C4'-P energy: -46.471
tors. eta vs tors. theta energy: -96.322
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: 5, replica: 9
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1058.797230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.797230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.539791 (E_RNA)
where:
Base-Base interactions energy: -701.495
where: short stacking energy: -287.739
Base-Backbone interact. energy: -2.080
local terms energy: -360.964216
where:
bonds (distance) C4'-P energy: -74.932
bonds (distance) P-C4' energy: -74.557
flat angles C4'-P-C4' energy: -74.512
flat angles P-C4'-P energy: -45.928
tors. eta vs tors. theta energy: -91.035
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: 6, replica: 5
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -963.658643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.658643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.257065 (E_RNA)
where:
Base-Base interactions energy: -648.463
where: short stacking energy: -261.141
Base-Backbone interact. energy: 0.640
local terms energy: -322.433263
where:
bonds (distance) C4'-P energy: -62.805
bonds (distance) P-C4' energy: -58.508
flat angles C4'-P-C4' energy: -69.091
flat angles P-C4'-P energy: -54.401
tors. eta vs tors. theta energy: -77.629
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -860.930880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.930880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.609277 (E_RNA)
where:
Base-Base interactions energy: -561.448
where: short stacking energy: -222.221
Base-Backbone interact. energy: 2.307
local terms energy: -309.467810
where:
bonds (distance) C4'-P energy: -65.218
bonds (distance) P-C4' energy: -63.153
flat angles C4'-P-C4' energy: -72.462
flat angles P-C4'-P energy: -43.251
tors. eta vs tors. theta energy: -65.385
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: 8, replica: 8
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -912.504030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.504030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.455788 (E_RNA)
where:
Base-Base interactions energy: -597.098
where: short stacking energy: -239.814
Base-Backbone interact. energy: 0.827
local terms energy: -321.185687
where:
bonds (distance) C4'-P energy: -80.924
bonds (distance) P-C4' energy: -63.923
flat angles C4'-P-C4' energy: -73.108
flat angles P-C4'-P energy: -39.743
tors. eta vs tors. theta energy: -63.488
Dist. restrs. and SS energy: 4.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -794.765190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.765190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.503539 (E_RNA)
where:
Base-Base interactions energy: -514.543
where: short stacking energy: -205.008
Base-Backbone interact. energy: -1.363
local terms energy: -286.597173
where:
bonds (distance) C4'-P energy: -56.924
bonds (distance) P-C4' energy: -57.512
flat angles C4'-P-C4' energy: -63.642
flat angles P-C4'-P energy: -43.940
tors. eta vs tors. theta energy: -64.579
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: 6
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -731.490277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.490277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.755072 (E_RNA)
where:
Base-Base interactions energy: -453.327
where: short stacking energy: -189.165
Base-Backbone interact. energy: 1.681
local terms energy: -289.108613
where:
bonds (distance) C4'-P energy: -64.154
bonds (distance) P-C4' energy: -69.944
flat angles C4'-P-C4' energy: -69.136
flat angles P-C4'-P energy: -43.901
tors. eta vs tors. theta energy: -41.974
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: 1, replica: 4
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1316.191286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.191286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.896121 (E_RNA)
where:
Base-Base interactions energy: -911.658
where: short stacking energy: -376.010
Base-Backbone interact. energy: -1.112
local terms energy: -408.125873
where:
bonds (distance) C4'-P energy: -72.411
bonds (distance) P-C4' energy: -74.732
flat angles C4'-P-C4' energy: -89.998
flat angles P-C4'-P energy: -59.341
tors. eta vs tors. theta energy: -111.643
Dist. restrs. and SS energy: 4.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1264.279519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.279519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.360543 (E_RNA)
where:
Base-Base interactions energy: -851.140
where: short stacking energy: -320.686
Base-Backbone interact. energy: -0.562
local terms energy: -418.658267
where:
bonds (distance) C4'-P energy: -74.597
bonds (distance) P-C4' energy: -87.372
flat angles C4'-P-C4' energy: -85.041
flat angles P-C4'-P energy: -59.087
tors. eta vs tors. theta energy: -112.561
Dist. restrs. and SS energy: 6.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1192.947515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.947515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.332264 (E_RNA)
where:
Base-Base interactions energy: -808.650
where: short stacking energy: -320.166
Base-Backbone interact. energy: -1.244
local terms energy: -388.437660
where:
bonds (distance) C4'-P energy: -68.244
bonds (distance) P-C4' energy: -77.786
flat angles C4'-P-C4' energy: -78.047
flat angles P-C4'-P energy: -58.729
tors. eta vs tors. theta energy: -105.632
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1084.289263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.289263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.633418 (E_RNA)
where:
Base-Base interactions energy: -709.090
where: short stacking energy: -297.470
Base-Backbone interact. energy: -0.503
local terms energy: -379.039588
where:
bonds (distance) C4'-P energy: -72.776
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -72.921
flat angles P-C4'-P energy: -54.619
tors. eta vs tors. theta energy: -108.542
Dist. restrs. and SS energy: 4.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1050.217935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.217935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.010669 (E_RNA)
where:
Base-Base interactions energy: -676.430
where: short stacking energy: -290.825
Base-Backbone interact. energy: -1.332
local terms energy: -376.248698
where:
bonds (distance) C4'-P energy: -80.109
bonds (distance) P-C4' energy: -67.736
flat angles C4'-P-C4' energy: -80.914
flat angles P-C4'-P energy: -53.026
tors. eta vs tors. theta energy: -94.464
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: 6, replica: 5
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -969.374584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.988886 (E_RNA)
where:
Base-Base interactions energy: -654.615
where: short stacking energy: -272.119
Base-Backbone interact. energy: -0.870
local terms energy: -319.503643
where:
bonds (distance) C4'-P energy: -42.865
bonds (distance) P-C4' energy: -63.293
flat angles C4'-P-C4' energy: -79.725
flat angles P-C4'-P energy: -52.644
tors. eta vs tors. theta energy: -80.977
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: 7, replica: 8
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -846.706077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.706077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.603227 (E_RNA)
where:
Base-Base interactions energy: -543.068
where: short stacking energy: -227.925
Base-Backbone interact. energy: -0.580
local terms energy: -307.954676
where:
bonds (distance) C4'-P energy: -66.125
bonds (distance) P-C4' energy: -62.842
flat angles C4'-P-C4' energy: -74.742
flat angles P-C4'-P energy: -42.352
tors. eta vs tors. theta energy: -61.894
Dist. restrs. and SS energy: 4.897 (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: 1
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -825.135699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.135699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.978042 (E_RNA)
where:
Base-Base interactions energy: -524.108
where: short stacking energy: -217.397
Base-Backbone interact. energy: 3.975
local terms energy: -310.844756
where:
bonds (distance) C4'-P energy: -63.515
bonds (distance) P-C4' energy: -63.184
flat angles C4'-P-C4' energy: -74.122
flat angles P-C4'-P energy: -47.729
tors. eta vs tors. theta energy: -62.295
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: 9, replica: 2
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -782.191382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.191382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.180453 (E_RNA)
where:
Base-Base interactions energy: -495.539
where: short stacking energy: -202.588
Base-Backbone interact. energy: 0.071
local terms energy: -292.711824
where:
bonds (distance) C4'-P energy: -62.776
bonds (distance) P-C4' energy: -59.071
flat angles C4'-P-C4' energy: -61.189
flat angles P-C4'-P energy: -46.960
tors. eta vs tors. theta energy: -62.716
Dist. restrs. and SS energy: 5.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -656.484152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.484152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.502026 (E_RNA)
where:
Base-Base interactions energy: -403.945
where: short stacking energy: -155.046
Base-Backbone interact. energy: -1.522
local terms energy: -259.035078
where:
bonds (distance) C4'-P energy: -69.874
bonds (distance) P-C4' energy: -57.700
flat angles C4'-P-C4' energy: -62.610
flat angles P-C4'-P energy: -32.480
tors. eta vs tors. theta energy: -36.370
Dist. restrs. and SS energy: 8.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1324.347678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.347678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.529703 (E_RNA)
where:
Base-Base interactions energy: -903.548
where: short stacking energy: -361.199
Base-Backbone interact. energy: -0.137
local terms energy: -424.845001
where:
bonds (distance) C4'-P energy: -76.861
bonds (distance) P-C4' energy: -76.046
flat angles C4'-P-C4' energy: -92.934
flat angles P-C4'-P energy: -63.538
tors. eta vs tors. theta energy: -115.467
Dist. restrs. and SS energy: 4.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1269.288931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.288931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.984806 (E_RNA)
where:
Base-Base interactions energy: -862.537
where: short stacking energy: -332.185
Base-Backbone interact. energy: 0.034
local terms energy: -412.481065
where:
bonds (distance) C4'-P energy: -72.165
bonds (distance) P-C4' energy: -80.398
flat angles C4'-P-C4' energy: -92.146
flat angles P-C4'-P energy: -57.521
tors. eta vs tors. theta energy: -110.252
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: 3, replica: 7
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -1165.075783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.075783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.588305 (E_RNA)
where:
Base-Base interactions energy: -796.420
where: short stacking energy: -313.143
Base-Backbone interact. energy: -2.087
local terms energy: -371.081246
where:
bonds (distance) C4'-P energy: -60.761
bonds (distance) P-C4' energy: -75.617
flat angles C4'-P-C4' energy: -76.275
flat angles P-C4'-P energy: -51.472
tors. eta vs tors. theta energy: -106.956
Dist. restrs. and SS energy: 4.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1102.676731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.676731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.091724 (E_RNA)
where:
Base-Base interactions energy: -717.097
where: short stacking energy: -315.162
Base-Backbone interact. energy: -1.545
local terms energy: -389.449870
where:
bonds (distance) C4'-P energy: -62.790
bonds (distance) P-C4' energy: -89.141
flat angles C4'-P-C4' energy: -82.435
flat angles P-C4'-P energy: -58.211
tors. eta vs tors. theta energy: -96.872
Dist. restrs. and SS energy: 5.415 (S_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: 185
Temperature: 1.100000
Total energy: -1017.134985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.134985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.669133 (E_RNA)
where:
Base-Base interactions energy: -654.982
where: short stacking energy: -269.645
Base-Backbone interact. energy: -0.263
local terms energy: -366.423638
where:
bonds (distance) C4'-P energy: -69.302
bonds (distance) P-C4' energy: -80.208
flat angles C4'-P-C4' energy: -75.246
flat angles P-C4'-P energy: -60.858
tors. eta vs tors. theta energy: -80.809
Dist. restrs. and SS energy: 4.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -977.027198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.027198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.973816 (E_RNA)
where:
Base-Base interactions energy: -632.026
where: short stacking energy: -271.625
Base-Backbone interact. energy: 1.001
local terms energy: -350.948873
where:
bonds (distance) C4'-P energy: -60.518
bonds (distance) P-C4' energy: -72.855
flat angles C4'-P-C4' energy: -82.885
flat angles P-C4'-P energy: -43.128
tors. eta vs tors. theta energy: -91.563
Dist. restrs. and SS energy: 4.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -852.315361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.315361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.337134 (E_RNA)
where:
Base-Base interactions energy: -545.066
where: short stacking energy: -229.725
Base-Backbone interact. energy: -1.997
local terms energy: -310.274565
where:
bonds (distance) C4'-P energy: -75.901
bonds (distance) P-C4' energy: -72.820
flat angles C4'-P-C4' energy: -72.991
flat angles P-C4'-P energy: -35.331
tors. eta vs tors. theta energy: -53.232
Dist. restrs. and SS energy: 5.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -841.609850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.609850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.789248 (E_RNA)
where:
Base-Base interactions energy: -535.018
where: short stacking energy: -225.355
Base-Backbone interact. energy: 2.743
local terms energy: -315.514047
where:
bonds (distance) C4'-P energy: -66.908
bonds (distance) P-C4' energy: -79.401
flat angles C4'-P-C4' energy: -73.427
flat angles P-C4'-P energy: -39.361
tors. eta vs tors. theta energy: -56.417
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: 9, replica: 2
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -787.779401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.779401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.806426 (E_RNA)
where:
Base-Base interactions energy: -486.316
where: short stacking energy: -191.138
Base-Backbone interact. energy: 0.273
local terms energy: -308.762878
where:
bonds (distance) C4'-P energy: -60.811
bonds (distance) P-C4' energy: -69.633
flat angles C4'-P-C4' energy: -72.322
flat angles P-C4'-P energy: -47.495
tors. eta vs tors. theta energy: -58.503
Dist. restrs. and SS energy: 7.027 (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: 185
Temperature: 1.350000
Total energy: -646.675629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.675629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.211009 (E_RNA)
where:
Base-Base interactions energy: -388.548
where: short stacking energy: -165.843
Base-Backbone interact. energy: -0.949
local terms energy: -261.714661
where:
bonds (distance) C4'-P energy: -56.525
bonds (distance) P-C4' energy: -63.344
flat angles C4'-P-C4' energy: -66.816
flat angles P-C4'-P energy: -45.368
tors. eta vs tors. theta energy: -29.660
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: 4
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1314.409047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.409047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.146885 (E_RNA)
where:
Base-Base interactions energy: -907.001
where: short stacking energy: -360.181
Base-Backbone interact. energy: 0.538
local terms energy: -411.682978
where:
bonds (distance) C4'-P energy: -79.326
bonds (distance) P-C4' energy: -69.984
flat angles C4'-P-C4' energy: -85.571
flat angles P-C4'-P energy: -54.987
tors. eta vs tors. theta energy: -121.815
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1269.307344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.307344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.405454 (E_RNA)
where:
Base-Base interactions energy: -870.759
where: short stacking energy: -322.369
Base-Backbone interact. energy: -2.942
local terms energy: -399.704920
where:
bonds (distance) C4'-P energy: -77.999
bonds (distance) P-C4' energy: -85.165
flat angles C4'-P-C4' energy: -80.989
flat angles P-C4'-P energy: -52.178
tors. eta vs tors. theta energy: -103.373
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1180.214708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.214708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.762485 (E_RNA)
where:
Base-Base interactions energy: -787.490
where: short stacking energy: -320.619
Base-Backbone interact. energy: 4.184
local terms energy: -401.456029
where:
bonds (distance) C4'-P energy: -77.558
bonds (distance) P-C4' energy: -68.277
flat angles C4'-P-C4' energy: -88.146
flat angles P-C4'-P energy: -58.502
tors. eta vs tors. theta energy: -108.973
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1102.001465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.001465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.106443 (E_RNA)
where:
Base-Base interactions energy: -743.732
where: short stacking energy: -298.376
Base-Backbone interact. energy: -2.529
local terms energy: -359.846220
where:
bonds (distance) C4'-P energy: -72.845
bonds (distance) P-C4' energy: -71.648
flat angles C4'-P-C4' energy: -79.278
flat angles P-C4'-P energy: -39.322
tors. eta vs tors. theta energy: -96.754
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1022.659980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.475997 (E_RNA)
where:
Base-Base interactions energy: -657.075
where: short stacking energy: -275.955
Base-Backbone interact. energy: -1.137
local terms energy: -369.264668
where:
bonds (distance) C4'-P energy: -79.200
bonds (distance) P-C4' energy: -71.572
flat angles C4'-P-C4' energy: -79.293
flat angles P-C4'-P energy: -46.377
tors. eta vs tors. theta energy: -92.823
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: 10
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -972.751552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.751552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.624183 (E_RNA)
where:
Base-Base interactions energy: -647.328
where: short stacking energy: -267.056
Base-Backbone interact. energy: -1.391
local terms energy: -328.905603
where:
bonds (distance) C4'-P energy: -62.560
bonds (distance) P-C4' energy: -80.990
flat angles C4'-P-C4' energy: -71.077
flat angles P-C4'-P energy: -40.867
tors. eta vs tors. theta energy: -73.412
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: 7, replica: 8
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -874.708755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.708755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.084730 (E_RNA)
where:
Base-Base interactions energy: -558.630
where: short stacking energy: -231.150
Base-Backbone interact. energy: -1.130
local terms energy: -321.325277
where:
bonds (distance) C4'-P energy: -62.522
bonds (distance) P-C4' energy: -74.625
flat angles C4'-P-C4' energy: -70.506
flat angles P-C4'-P energy: -51.870
tors. eta vs tors. theta energy: -61.804
Dist. restrs. and SS energy: 6.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -834.925198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.925198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.338568 (E_RNA)
where:
Base-Base interactions energy: -560.486
where: short stacking energy: -228.053
Base-Backbone interact. energy: 4.055
local terms energy: -283.907431
where:
bonds (distance) C4'-P energy: -55.093
bonds (distance) P-C4' energy: -70.108
flat angles C4'-P-C4' energy: -53.584
flat angles P-C4'-P energy: -39.887
tors. eta vs tors. theta energy: -65.237
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: 9, replica: 2
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -809.600039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.600039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.899831 (E_RNA)
where:
Base-Base interactions energy: -522.885
where: short stacking energy: -209.375
Base-Backbone interact. energy: -0.472
local terms energy: -290.542723
where:
bonds (distance) C4'-P energy: -60.312
bonds (distance) P-C4' energy: -65.825
flat angles C4'-P-C4' energy: -73.993
flat angles P-C4'-P energy: -36.006
tors. eta vs tors. theta energy: -54.406
Dist. restrs. and SS energy: 4.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -626.765652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.765652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.585145 (E_RNA)
where:
Base-Base interactions energy: -391.441
where: short stacking energy: -162.769
Base-Backbone interact. energy: -0.060
local terms energy: -241.084866
where:
bonds (distance) C4'-P energy: -53.912
bonds (distance) P-C4' energy: -64.877
flat angles C4'-P-C4' energy: -67.082
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -29.120
Dist. restrs. and SS energy: 5.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1339.795942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.795942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.659031 (E_RNA)
where:
Base-Base interactions energy: -916.699
where: short stacking energy: -362.109
Base-Backbone interact. energy: -1.875
local terms energy: -425.085209
where:
bonds (distance) C4'-P energy: -74.625
bonds (distance) P-C4' energy: -78.603
flat angles C4'-P-C4' energy: -90.139
flat angles P-C4'-P energy: -66.701
tors. eta vs tors. theta energy: -115.018
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: 2, replica: 3
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1264.079033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.079033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.877278 (E_RNA)
where:
Base-Base interactions energy: -871.267
where: short stacking energy: -320.902
Base-Backbone interact. energy: -2.400
local terms energy: -395.210166
where:
bonds (distance) C4'-P energy: -72.009
bonds (distance) P-C4' energy: -77.268
flat angles C4'-P-C4' energy: -82.782
flat angles P-C4'-P energy: -56.643
tors. eta vs tors. theta energy: -106.509
Dist. restrs. and SS energy: 4.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1156.566512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.566512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.814737 (E_RNA)
where:
Base-Base interactions energy: -781.660
where: short stacking energy: -318.839
Base-Backbone interact. energy: -2.062
local terms energy: -379.092368
where:
bonds (distance) C4'-P energy: -84.558
bonds (distance) P-C4' energy: -63.772
flat angles C4'-P-C4' energy: -87.192
flat angles P-C4'-P energy: -41.628
tors. eta vs tors. theta energy: -101.941
Dist. restrs. and SS energy: 6.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1099.812081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.812081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.858101 (E_RNA)
where:
Base-Base interactions energy: -729.046
where: short stacking energy: -295.108
Base-Backbone interact. energy: -1.541
local terms energy: -373.270622
where:
bonds (distance) C4'-P energy: -78.306
bonds (distance) P-C4' energy: -77.618
flat angles C4'-P-C4' energy: -76.446
flat angles P-C4'-P energy: -46.969
tors. eta vs tors. theta energy: -93.933
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: 5, replica: 5
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1040.823919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.823919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.489290 (E_RNA)
where:
Base-Base interactions energy: -686.385
where: short stacking energy: -276.782
Base-Backbone interact. energy: 1.301
local terms energy: -359.405363
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -68.042
flat angles C4'-P-C4' energy: -82.346
flat angles P-C4'-P energy: -53.977
tors. eta vs tors. theta energy: -93.916
Dist. restrs. and SS energy: 3.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -948.289722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.289722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.257343 (E_RNA)
where:
Base-Base interactions energy: -615.351
where: short stacking energy: -274.793
Base-Backbone interact. energy: -0.596
local terms energy: -336.310275
where:
bonds (distance) C4'-P energy: -64.986
bonds (distance) P-C4' energy: -68.289
flat angles C4'-P-C4' energy: -74.111
flat angles P-C4'-P energy: -45.754
tors. eta vs tors. theta energy: -83.169
Dist. restrs. and SS energy: 3.968 (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: 187
Temperature: 1.200000
Total energy: -863.601632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.601632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.329728 (E_RNA)
where:
Base-Base interactions energy: -528.802
where: short stacking energy: -234.526
Base-Backbone interact. energy: -0.878
local terms energy: -337.649829
where:
bonds (distance) C4'-P energy: -70.577
bonds (distance) P-C4' energy: -60.564
flat angles C4'-P-C4' energy: -76.149
flat angles P-C4'-P energy: -58.596
tors. eta vs tors. theta energy: -71.763
Dist. restrs. and SS energy: 3.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -862.417822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.417822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.824367 (E_RNA)
where:
Base-Base interactions energy: -560.661
where: short stacking energy: -212.518
Base-Backbone interact. energy: -0.631
local terms energy: -307.531950
where:
bonds (distance) C4'-P energy: -68.072
bonds (distance) P-C4' energy: -65.649
flat angles C4'-P-C4' energy: -74.393
flat angles P-C4'-P energy: -41.003
tors. eta vs tors. theta energy: -58.414
Dist. restrs. and SS energy: 6.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -811.448016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.448016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.316781 (E_RNA)
where:
Base-Base interactions energy: -523.886
where: short stacking energy: -213.445
Base-Backbone interact. energy: 8.802
local terms energy: -303.232263
where:
bonds (distance) C4'-P energy: -54.655
bonds (distance) P-C4' energy: -65.130
flat angles C4'-P-C4' energy: -85.272
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -60.048
Dist. restrs. and SS energy: 6.869 (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: 6
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -655.473841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.473841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.318835 (E_RNA)
where:
Base-Base interactions energy: -386.449
where: short stacking energy: -157.537
Base-Backbone interact. energy: 1.570
local terms energy: -277.440283
where:
bonds (distance) C4'-P energy: -62.287
bonds (distance) P-C4' energy: -63.889
flat angles C4'-P-C4' energy: -65.218
flat angles P-C4'-P energy: -42.490
tors. eta vs tors. theta energy: -43.556
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1336.277648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.277648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.826338 (E_RNA)
where:
Base-Base interactions energy: -911.858
where: short stacking energy: -354.959
Base-Backbone interact. energy: 2.089
local terms energy: -431.057372
where:
bonds (distance) C4'-P energy: -82.830
bonds (distance) P-C4' energy: -74.224
flat angles C4'-P-C4' energy: -88.072
flat angles P-C4'-P energy: -68.416
tors. eta vs tors. theta energy: -117.515
Dist. restrs. and SS energy: 4.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1267.261791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.261791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.726752 (E_RNA)
where:
Base-Base interactions energy: -879.677
where: short stacking energy: -327.189
Base-Backbone interact. energy: -2.359
local terms energy: -390.690993
where:
bonds (distance) C4'-P energy: -70.332
bonds (distance) P-C4' energy: -73.033
flat angles C4'-P-C4' energy: -83.759
flat angles P-C4'-P energy: -55.315
tors. eta vs tors. theta energy: -108.252
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1164.008331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.008331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.563215 (E_RNA)
where:
Base-Base interactions energy: -774.243
where: short stacking energy: -337.598
Base-Backbone interact. energy: -1.924
local terms energy: -391.396922
where:
bonds (distance) C4'-P energy: -61.983
bonds (distance) P-C4' energy: -81.407
flat angles C4'-P-C4' energy: -87.137
flat angles P-C4'-P energy: -46.916
tors. eta vs tors. theta energy: -113.953
Dist. restrs. and SS energy: 3.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1110.894033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.894033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.186432 (E_RNA)
where:
Base-Base interactions energy: -749.170
where: short stacking energy: -305.978
Base-Backbone interact. energy: -3.015
local terms energy: -363.000943
where:
bonds (distance) C4'-P energy: -60.963
bonds (distance) P-C4' energy: -71.401
flat angles C4'-P-C4' energy: -78.658
flat angles P-C4'-P energy: -51.794
tors. eta vs tors. theta energy: -100.185
Dist. restrs. and SS energy: 4.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1026.567692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.567692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.317637 (E_RNA)
where:
Base-Base interactions energy: -679.663
where: short stacking energy: -275.091
Base-Backbone interact. energy: 0.885
local terms energy: -352.539864
where:
bonds (distance) C4'-P energy: -63.514
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -81.744
flat angles P-C4'-P energy: -60.734
tors. eta vs tors. theta energy: -83.951
Dist. restrs. and SS energy: 4.750 (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: 10
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -951.743545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.743545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.171769 (E_RNA)
where:
Base-Base interactions energy: -623.113
where: short stacking energy: -239.807
Base-Backbone interact. energy: -1.215
local terms energy: -332.844245
where:
bonds (distance) C4'-P energy: -69.151
bonds (distance) P-C4' energy: -65.104
flat angles C4'-P-C4' energy: -82.689
flat angles P-C4'-P energy: -44.441
tors. eta vs tors. theta energy: -71.460
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: 7, replica: 2
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -867.905178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.905178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.437664 (E_RNA)
where:
Base-Base interactions energy: -540.187
where: short stacking energy: -235.995
Base-Backbone interact. energy: -1.651
local terms energy: -330.599708
where:
bonds (distance) C4'-P energy: -76.394
bonds (distance) P-C4' energy: -68.647
flat angles C4'-P-C4' energy: -64.179
flat angles P-C4'-P energy: -49.935
tors. eta vs tors. theta energy: -71.445
Dist. restrs. and SS energy: 4.532 (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: 8
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -824.558172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.558172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.629851 (E_RNA)
where:
Base-Base interactions energy: -532.304
where: short stacking energy: -203.603
Base-Backbone interact. energy: 0.492
local terms energy: -296.817344
where:
bonds (distance) C4'-P energy: -60.862
bonds (distance) P-C4' energy: -59.994
flat angles C4'-P-C4' energy: -68.547
flat angles P-C4'-P energy: -51.342
tors. eta vs tors. theta energy: -56.073
Dist. restrs. and SS energy: 4.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -844.970281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.970281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.520877 (E_RNA)
where:
Base-Base interactions energy: -547.841
where: short stacking energy: -225.402
Base-Backbone interact. energy: 1.356
local terms energy: -302.036106
where:
bonds (distance) C4'-P energy: -56.676
bonds (distance) P-C4' energy: -67.515
flat angles C4'-P-C4' energy: -73.153
flat angles P-C4'-P energy: -43.044
tors. eta vs tors. theta energy: -61.648
Dist. restrs. and SS energy: 3.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -644.215527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.215527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.706009 (E_RNA)
where:
Base-Base interactions energy: -390.844
where: short stacking energy: -165.336
Base-Backbone interact. energy: -1.243
local terms energy: -263.618301
where:
bonds (distance) C4'-P energy: -63.112
bonds (distance) P-C4' energy: -76.273
flat angles C4'-P-C4' energy: -60.592
flat angles P-C4'-P energy: -32.093
tors. eta vs tors. theta energy: -31.548
Dist. restrs. and SS energy: 11.490 (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: 4
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1318.895006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.895006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.959664 (E_RNA)
where:
Base-Base interactions energy: -883.568
where: short stacking energy: -365.697
Base-Backbone interact. energy: -0.903
local terms energy: -439.488323
where:
bonds (distance) C4'-P energy: -85.512
bonds (distance) P-C4' energy: -80.045
flat angles C4'-P-C4' energy: -87.268
flat angles P-C4'-P energy: -68.753
tors. eta vs tors. theta energy: -117.910
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: 2, replica: 3
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1265.798160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.798160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.723918 (E_RNA)
where:
Base-Base interactions energy: -882.959
where: short stacking energy: -327.809
Base-Backbone interact. energy: -1.506
local terms energy: -386.258598
where:
bonds (distance) C4'-P energy: -74.988
bonds (distance) P-C4' energy: -70.733
flat angles C4'-P-C4' energy: -90.095
flat angles P-C4'-P energy: -46.074
tors. eta vs tors. theta energy: -104.368
Dist. restrs. and SS energy: 4.926 (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: 7
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1191.755149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.755149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.158098 (E_RNA)
where:
Base-Base interactions energy: -789.655
where: short stacking energy: -305.770
Base-Backbone interact. energy: -2.567
local terms energy: -402.935891
where:
bonds (distance) C4'-P energy: -78.868
bonds (distance) P-C4' energy: -71.273
flat angles C4'-P-C4' energy: -85.655
flat angles P-C4'-P energy: -62.604
tors. eta vs tors. theta energy: -104.536
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: 4, replica: 9
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1129.488007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.488007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.311665 (E_RNA)
where:
Base-Base interactions energy: -756.656
where: short stacking energy: -304.762
Base-Backbone interact. energy: -2.107
local terms energy: -374.548924
where:
bonds (distance) C4'-P energy: -65.404
bonds (distance) P-C4' energy: -72.912
flat angles C4'-P-C4' energy: -84.227
flat angles P-C4'-P energy: -49.881
tors. eta vs tors. theta energy: -102.125
Dist. restrs. and SS energy: 3.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1009.434808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.434808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.927418 (E_RNA)
where:
Base-Base interactions energy: -664.528
where: short stacking energy: -285.598
Base-Backbone interact. energy: -0.993
local terms energy: -348.406019
where:
bonds (distance) C4'-P energy: -62.321
bonds (distance) P-C4' energy: -70.611
flat angles C4'-P-C4' energy: -82.108
flat angles P-C4'-P energy: -46.970
tors. eta vs tors. theta energy: -86.395
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: 6, replica: 10
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -955.507045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.507045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.796547 (E_RNA)
where:
Base-Base interactions energy: -628.585
where: short stacking energy: -249.612
Base-Backbone interact. energy: -1.084
local terms energy: -333.127927
where:
bonds (distance) C4'-P energy: -65.949
bonds (distance) P-C4' energy: -64.515
flat angles C4'-P-C4' energy: -89.530
flat angles P-C4'-P energy: -39.409
tors. eta vs tors. theta energy: -73.725
Dist. restrs. and SS energy: 7.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -876.472963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.472963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.863793 (E_RNA)
where:
Base-Base interactions energy: -565.040
where: short stacking energy: -228.195
Base-Backbone interact. energy: 0.536
local terms energy: -317.359587
where:
bonds (distance) C4'-P energy: -73.805
bonds (distance) P-C4' energy: -75.766
flat angles C4'-P-C4' energy: -69.002
flat angles P-C4'-P energy: -37.617
tors. eta vs tors. theta energy: -61.168
Dist. restrs. and SS energy: 5.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -847.461892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.461892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.127104 (E_RNA)
where:
Base-Base interactions energy: -554.467
where: short stacking energy: -212.831
Base-Backbone interact. energy: -1.167
local terms energy: -298.493314
where:
bonds (distance) C4'-P energy: -68.097
bonds (distance) P-C4' energy: -75.729
flat angles C4'-P-C4' energy: -68.701
flat angles P-C4'-P energy: -37.788
tors. eta vs tors. theta energy: -48.178
Dist. restrs. and SS energy: 6.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -745.982709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.982709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.745885 (E_RNA)
where:
Base-Base interactions energy: -459.655
where: short stacking energy: -187.768
Base-Backbone interact. energy: -0.457
local terms energy: -291.634033
where:
bonds (distance) C4'-P energy: -66.867
bonds (distance) P-C4' energy: -62.782
flat angles C4'-P-C4' energy: -66.475
flat angles P-C4'-P energy: -43.141
tors. eta vs tors. theta energy: -52.369
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: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -679.978607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.978607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.801345 (E_RNA)
where:
Base-Base interactions energy: -422.654
where: short stacking energy: -180.458
Base-Backbone interact. energy: -3.752
local terms energy: -259.395701
where:
bonds (distance) C4'-P energy: -69.361
bonds (distance) P-C4' energy: -56.943
flat angles C4'-P-C4' energy: -57.721
flat angles P-C4'-P energy: -27.712
tors. eta vs tors. theta energy: -47.659
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: 1, replica: 4
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1331.074065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.074065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.158426 (E_RNA)
where:
Base-Base interactions energy: -907.801
where: short stacking energy: -356.805
Base-Backbone interact. energy: 0.739
local terms energy: -427.096740
where:
bonds (distance) C4'-P energy: -85.126
bonds (distance) P-C4' energy: -77.642
flat angles C4'-P-C4' energy: -87.372
flat angles P-C4'-P energy: -61.989
tors. eta vs tors. theta energy: -114.968
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1257.338160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.338160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.538944 (E_RNA)
where:
Base-Base interactions energy: -854.873
where: short stacking energy: -316.707
Base-Backbone interact. energy: -3.613
local terms energy: -403.053074
where:
bonds (distance) C4'-P energy: -74.048
bonds (distance) P-C4' energy: -75.826
flat angles C4'-P-C4' energy: -84.195
flat angles P-C4'-P energy: -54.652
tors. eta vs tors. theta energy: -114.332
Dist. restrs. and SS energy: 4.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1208.346471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.346471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.845223 (E_RNA)
where:
Base-Base interactions energy: -802.712
where: short stacking energy: -344.710
Base-Backbone interact. energy: 1.943
local terms energy: -411.076609
where:
bonds (distance) C4'-P energy: -72.909
bonds (distance) P-C4' energy: -80.125
flat angles C4'-P-C4' energy: -86.224
flat angles P-C4'-P energy: -56.417
tors. eta vs tors. theta energy: -115.401
Dist. restrs. and SS energy: 3.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1124.113935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.113935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.523636 (E_RNA)
where:
Base-Base interactions energy: -768.411
where: short stacking energy: -326.754
Base-Backbone interact. energy: -2.480
local terms energy: -357.632519
where:
bonds (distance) C4'-P energy: -59.786
bonds (distance) P-C4' energy: -70.898
flat angles C4'-P-C4' energy: -78.233
flat angles P-C4'-P energy: -54.682
tors. eta vs tors. theta energy: -94.032
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1045.602902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.602902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.314770 (E_RNA)
where:
Base-Base interactions energy: -689.297
where: short stacking energy: -281.666
Base-Backbone interact. energy: 0.873
local terms energy: -362.890193
where:
bonds (distance) C4'-P energy: -57.072
bonds (distance) P-C4' energy: -79.941
flat angles C4'-P-C4' energy: -86.512
flat angles P-C4'-P energy: -50.596
tors. eta vs tors. theta energy: -88.768
Dist. restrs. and SS energy: 5.712 (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: 10
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -936.092378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.092378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.730615 (E_RNA)
where:
Base-Base interactions energy: -621.183
where: short stacking energy: -264.463
Base-Backbone interact. energy: -1.231
local terms energy: -317.317117
where:
bonds (distance) C4'-P energy: -64.089
bonds (distance) P-C4' energy: -65.608
flat angles C4'-P-C4' energy: -71.383
flat angles P-C4'-P energy: -48.888
tors. eta vs tors. theta energy: -67.350
Dist. restrs. and SS energy: 3.638 (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: 190
Temperature: 1.200000
Total energy: -902.623662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.623662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.416528 (E_RNA)
where:
Base-Base interactions energy: -595.136
where: short stacking energy: -227.105
Base-Backbone interact. energy: -1.301
local terms energy: -314.980304
where:
bonds (distance) C4'-P energy: -67.099
bonds (distance) P-C4' energy: -55.445
flat angles C4'-P-C4' energy: -76.986
flat angles P-C4'-P energy: -49.320
tors. eta vs tors. theta energy: -66.131
Dist. restrs. and SS energy: 8.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -832.187149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.187149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.665203 (E_RNA)
where:
Base-Base interactions energy: -529.908
where: short stacking energy: -220.913
Base-Backbone interact. energy: -0.515
local terms energy: -307.242442
where:
bonds (distance) C4'-P energy: -60.013
bonds (distance) P-C4' energy: -65.984
flat angles C4'-P-C4' energy: -73.509
flat angles P-C4'-P energy: -42.138
tors. eta vs tors. theta energy: -65.598
Dist. restrs. and SS energy: 5.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -800.079781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.079781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.224268 (E_RNA)
where:
Base-Base interactions energy: -510.738
where: short stacking energy: -198.050
Base-Backbone interact. energy: 2.124
local terms energy: -299.610943
where:
bonds (distance) C4'-P energy: -62.166
bonds (distance) P-C4' energy: -74.807
flat angles C4'-P-C4' energy: -65.357
flat angles P-C4'-P energy: -36.800
tors. eta vs tors. theta energy: -60.481
Dist. restrs. and SS energy: 8.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -762.998078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.998078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.369224 (E_RNA)
where:
Base-Base interactions energy: -507.574
where: short stacking energy: -183.406
Base-Backbone interact. energy: -0.457
local terms energy: -259.337865
where:
bonds (distance) C4'-P energy: -45.568
bonds (distance) P-C4' energy: -73.766
flat angles C4'-P-C4' energy: -54.691
flat angles P-C4'-P energy: -40.458
tors. eta vs tors. theta energy: -44.855
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: 1, replica: 4
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1338.485127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.485127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.368089 (E_RNA)
where:
Base-Base interactions energy: -922.073
where: short stacking energy: -386.962
Base-Backbone interact. energy: -0.594
local terms energy: -420.701158
where:
bonds (distance) C4'-P energy: -81.155
bonds (distance) P-C4' energy: -78.529
flat angles C4'-P-C4' energy: -84.765
flat angles P-C4'-P energy: -54.713
tors. eta vs tors. theta energy: -121.539
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1251.658859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.658859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.127198 (E_RNA)
where:
Base-Base interactions energy: -812.790
where: short stacking energy: -351.432
Base-Backbone interact. energy: -4.894
local terms energy: -437.443059
where:
bonds (distance) C4'-P energy: -81.513
bonds (distance) P-C4' energy: -85.427
flat angles C4'-P-C4' energy: -89.519
flat angles P-C4'-P energy: -62.305
tors. eta vs tors. theta energy: -118.680
Dist. restrs. and SS energy: 3.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1227.245400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.245400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.684193 (E_RNA)
where:
Base-Base interactions energy: -841.368
where: short stacking energy: -310.351
Base-Backbone interact. energy: -2.977
local terms energy: -388.339244
where:
bonds (distance) C4'-P energy: -76.037
bonds (distance) P-C4' energy: -74.948
flat angles C4'-P-C4' energy: -74.761
flat angles P-C4'-P energy: -57.514
tors. eta vs tors. theta energy: -105.080
Dist. restrs. and SS energy: 5.439 (S_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: 191
Temperature: 1.050000
Total energy: -1088.465101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.465101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.934316 (E_RNA)
where:
Base-Base interactions energy: -737.696
where: short stacking energy: -277.270
Base-Backbone interact. energy: 0.096
local terms energy: -355.334457
where:
bonds (distance) C4'-P energy: -66.980
bonds (distance) P-C4' energy: -70.749
flat angles C4'-P-C4' energy: -72.915
flat angles P-C4'-P energy: -55.417
tors. eta vs tors. theta energy: -89.273
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: 5, replica: 5
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1046.415447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.415447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.241401 (E_RNA)
where:
Base-Base interactions energy: -696.053
where: short stacking energy: -284.735
Base-Backbone interact. energy: -0.932
local terms energy: -354.256134
where:
bonds (distance) C4'-P energy: -76.064
bonds (distance) P-C4' energy: -67.628
flat angles C4'-P-C4' energy: -77.855
flat angles P-C4'-P energy: -48.073
tors. eta vs tors. theta energy: -84.636
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: 6, replica: 8
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -946.694218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.694218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.839751 (E_RNA)
where:
Base-Base interactions energy: -614.371
where: short stacking energy: -247.482
Base-Backbone interact. energy: 1.994
local terms energy: -342.461989
where:
bonds (distance) C4'-P energy: -70.241
bonds (distance) P-C4' energy: -78.000
flat angles C4'-P-C4' energy: -83.166
flat angles P-C4'-P energy: -33.559
tors. eta vs tors. theta energy: -77.497
Dist. restrs. and SS energy: 8.146 (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: 10
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -910.909649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.909649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.853272 (E_RNA)
where:
Base-Base interactions energy: -601.812
where: short stacking energy: -232.147
Base-Backbone interact. energy: -1.052
local terms energy: -311.989960
where:
bonds (distance) C4'-P energy: -64.866
bonds (distance) P-C4' energy: -64.123
flat angles C4'-P-C4' energy: -70.904
flat angles P-C4'-P energy: -46.295
tors. eta vs tors. theta energy: -65.803
Dist. restrs. and SS energy: 3.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -826.836727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.836727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.816508 (E_RNA)
where:
Base-Base interactions energy: -537.020
where: short stacking energy: -232.192
Base-Backbone interact. energy: -1.680
local terms energy: -293.116091
where:
bonds (distance) C4'-P energy: -64.830
bonds (distance) P-C4' energy: -72.906
flat angles C4'-P-C4' energy: -58.875
flat angles P-C4'-P energy: -36.915
tors. eta vs tors. theta energy: -59.590
Dist. restrs. and SS energy: 4.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -760.675412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.675412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.196526 (E_RNA)
where:
Base-Base interactions energy: -470.082
where: short stacking energy: -192.803
Base-Backbone interact. energy: -1.376
local terms energy: -299.738320
where:
bonds (distance) C4'-P energy: -54.495
bonds (distance) P-C4' energy: -71.621
flat angles C4'-P-C4' energy: -65.947
flat angles P-C4'-P energy: -39.284
tors. eta vs tors. theta energy: -68.391
Dist. restrs. and SS energy: 10.521 (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: 191
Temperature: 1.350000
Total energy: -767.958094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.958094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.337380 (E_RNA)
where:
Base-Base interactions energy: -487.143
where: short stacking energy: -204.841
Base-Backbone interact. energy: -1.007
local terms energy: -286.186764
where:
bonds (distance) C4'-P energy: -63.756
bonds (distance) P-C4' energy: -66.769
flat angles C4'-P-C4' energy: -63.323
flat angles P-C4'-P energy: -41.033
tors. eta vs tors. theta energy: -51.304
Dist. restrs. and SS energy: 6.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1327.924451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.924451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.222925 (E_RNA)
where:
Base-Base interactions energy: -919.063
where: short stacking energy: -375.925
Base-Backbone interact. energy: 0.690
local terms energy: -413.849930
where:
bonds (distance) C4'-P energy: -73.138
bonds (distance) P-C4' energy: -80.214
flat angles C4'-P-C4' energy: -84.633
flat angles P-C4'-P energy: -53.348
tors. eta vs tors. theta energy: -122.517
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: 2, replica: 7
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1231.753449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.753449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.667526 (E_RNA)
where:
Base-Base interactions energy: -826.672
where: short stacking energy: -324.519
Base-Backbone interact. energy: -1.552
local terms energy: -407.443446
where:
bonds (distance) C4'-P energy: -67.741
bonds (distance) P-C4' energy: -86.460
flat angles C4'-P-C4' energy: -77.701
flat angles P-C4'-P energy: -61.148
tors. eta vs tors. theta energy: -114.393
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: 3, replica: 3
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1238.207685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.207685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.509971 (E_RNA)
where:
Base-Base interactions energy: -842.845
where: short stacking energy: -310.859
Base-Backbone interact. energy: -3.975
local terms energy: -395.689815
where:
bonds (distance) C4'-P energy: -81.455
bonds (distance) P-C4' energy: -73.045
flat angles C4'-P-C4' energy: -81.153
flat angles P-C4'-P energy: -64.888
tors. eta vs tors. theta energy: -95.148
Dist. restrs. and SS energy: 4.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1109.214650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.214650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.400685 (E_RNA)
where:
Base-Base interactions energy: -759.174
where: short stacking energy: -300.633
Base-Backbone interact. energy: -2.754
local terms energy: -352.472884
where:
bonds (distance) C4'-P energy: -61.512
bonds (distance) P-C4' energy: -75.109
flat angles C4'-P-C4' energy: -71.263
flat angles P-C4'-P energy: -52.931
tors. eta vs tors. theta energy: -91.658
Dist. restrs. and SS energy: 5.186 (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: 5
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1039.519983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.519983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.220153 (E_RNA)
where:
Base-Base interactions energy: -677.799
where: short stacking energy: -282.902
Base-Backbone interact. energy: -2.770
local terms energy: -364.651665
where:
bonds (distance) C4'-P energy: -69.848
bonds (distance) P-C4' energy: -73.803
flat angles C4'-P-C4' energy: -82.038
flat angles P-C4'-P energy: -46.031
tors. eta vs tors. theta energy: -92.931
Dist. restrs. and SS energy: 5.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -924.527885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.527885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.384441 (E_RNA)
where:
Base-Base interactions energy: -617.648
where: short stacking energy: -238.102
Base-Backbone interact. energy: -0.020
local terms energy: -313.716719
where:
bonds (distance) C4'-P energy: -64.952
bonds (distance) P-C4' energy: -61.219
flat angles C4'-P-C4' energy: -70.894
flat angles P-C4'-P energy: -43.145
tors. eta vs tors. theta energy: -73.506
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -944.277320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.277320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.183180 (E_RNA)
where:
Base-Base interactions energy: -605.195
where: short stacking energy: -247.378
Base-Backbone interact. energy: -0.454
local terms energy: -342.534236
where:
bonds (distance) C4'-P energy: -73.907
bonds (distance) P-C4' energy: -77.302
flat angles C4'-P-C4' energy: -64.275
flat angles P-C4'-P energy: -49.207
tors. eta vs tors. theta energy: -77.844
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: 8, replica: 2
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -801.019670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.019670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.890392 (E_RNA)
where:
Base-Base interactions energy: -497.483
where: short stacking energy: -205.470
Base-Backbone interact. energy: 0.464
local terms energy: -309.871702
where:
bonds (distance) C4'-P energy: -67.801
bonds (distance) P-C4' energy: -65.708
flat angles C4'-P-C4' energy: -72.861
flat angles P-C4'-P energy: -46.803
tors. eta vs tors. theta energy: -56.700
Dist. restrs. and SS energy: 5.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -759.047239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.047239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.023996 (E_RNA)
where:
Base-Base interactions energy: -486.989
where: short stacking energy: -193.480
Base-Backbone interact. energy: -0.259
local terms energy: -280.776172
where:
bonds (distance) C4'-P energy: -66.918
bonds (distance) P-C4' energy: -63.550
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -40.219
tors. eta vs tors. theta energy: -40.871
Dist. restrs. and SS energy: 8.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -750.265470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.265470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.615629 (E_RNA)
where:
Base-Base interactions energy: -478.818
where: short stacking energy: -191.396
Base-Backbone interact. energy: -0.806
local terms energy: -274.991252
where:
bonds (distance) C4'-P energy: -59.778
bonds (distance) P-C4' energy: -71.914
flat angles C4'-P-C4' energy: -40.330
flat angles P-C4'-P energy: -46.282
tors. eta vs tors. theta energy: -56.687
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: 1, replica: 4
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1328.932091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.932091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.886877 (E_RNA)
where:
Base-Base interactions energy: -905.796
where: short stacking energy: -369.748
Base-Backbone interact. energy: -0.409
local terms energy: -426.681335
where:
bonds (distance) C4'-P energy: -76.338
bonds (distance) P-C4' energy: -73.647
flat angles C4'-P-C4' energy: -97.660
flat angles P-C4'-P energy: -56.913
tors. eta vs tors. theta energy: -122.123
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: 2, replica: 7
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1227.043937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.043937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.391946 (E_RNA)
where:
Base-Base interactions energy: -825.797
where: short stacking energy: -342.759
Base-Backbone interact. energy: -2.662
local terms energy: -401.933286
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -85.186
flat angles C4'-P-C4' energy: -84.933
flat angles P-C4'-P energy: -54.109
tors. eta vs tors. theta energy: -109.942
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1209.488005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.488005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.931450 (E_RNA)
where:
Base-Base interactions energy: -830.063
where: short stacking energy: -309.876
Base-Backbone interact. energy: -2.119
local terms energy: -382.749273
where:
bonds (distance) C4'-P energy: -71.288
bonds (distance) P-C4' energy: -66.953
flat angles C4'-P-C4' energy: -77.979
flat angles P-C4'-P energy: -65.150
tors. eta vs tors. theta energy: -101.380
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1082.577020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.577020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.762258 (E_RNA)
where:
Base-Base interactions energy: -722.209
where: short stacking energy: -282.276
Base-Backbone interact. energy: -0.965
local terms energy: -363.587740
where:
bonds (distance) C4'-P energy: -76.258
bonds (distance) P-C4' energy: -78.722
flat angles C4'-P-C4' energy: -70.353
flat angles P-C4'-P energy: -44.037
tors. eta vs tors. theta energy: -94.218
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1057.954804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.482238 (E_RNA)
where:
Base-Base interactions energy: -714.866
where: short stacking energy: -287.435
Base-Backbone interact. energy: -1.145
local terms energy: -345.470909
where:
bonds (distance) C4'-P energy: -61.400
bonds (distance) P-C4' energy: -66.931
flat angles C4'-P-C4' energy: -74.480
flat angles P-C4'-P energy: -47.625
tors. eta vs tors. theta energy: -95.034
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -973.651752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.651752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.297969 (E_RNA)
where:
Base-Base interactions energy: -628.538
where: short stacking energy: -259.106
Base-Backbone interact. energy: 2.283
local terms energy: -354.043210
where:
bonds (distance) C4'-P energy: -76.449
bonds (distance) P-C4' energy: -79.121
flat angles C4'-P-C4' energy: -67.135
flat angles P-C4'-P energy: -48.266
tors. eta vs tors. theta energy: -83.073
Dist. restrs. and SS energy: 6.646 (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: 10
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -889.651613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.651613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.285326 (E_RNA)
where:
Base-Base interactions energy: -581.973
where: short stacking energy: -227.373
Base-Backbone interact. energy: -0.433
local terms energy: -311.879425
where:
bonds (distance) C4'-P energy: -68.383
bonds (distance) P-C4' energy: -55.308
flat angles C4'-P-C4' energy: -66.208
flat angles P-C4'-P energy: -50.883
tors. eta vs tors. theta energy: -71.098
Dist. restrs. and SS energy: 4.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -838.991247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.991247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.339741 (E_RNA)
where:
Base-Base interactions energy: -515.392
where: short stacking energy: -208.607
Base-Backbone interact. energy: -2.528
local terms energy: -325.419637
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -76.925
flat angles C4'-P-C4' energy: -68.103
flat angles P-C4'-P energy: -42.757
tors. eta vs tors. theta energy: -75.994
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -735.075004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.075004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.571409 (E_RNA)
where:
Base-Base interactions energy: -447.600
where: short stacking energy: -173.641
Base-Backbone interact. energy: -1.481
local terms energy: -293.490255
where:
bonds (distance) C4'-P energy: -58.617
bonds (distance) P-C4' energy: -76.711
flat angles C4'-P-C4' energy: -62.765
flat angles P-C4'-P energy: -41.030
tors. eta vs tors. theta energy: -54.368
Dist. restrs. and SS energy: 7.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -748.640547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.640547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.803605 (E_RNA)
where:
Base-Base interactions energy: -488.771
where: short stacking energy: -210.402
Base-Backbone interact. energy: -0.271
local terms energy: -264.762427
where:
bonds (distance) C4'-P energy: -62.529
bonds (distance) P-C4' energy: -63.328
flat angles C4'-P-C4' energy: -58.183
flat angles P-C4'-P energy: -37.569
tors. eta vs tors. theta energy: -43.153
Dist. restrs. and SS energy: 5.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1326.083936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.083936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.567055 (E_RNA)
where:
Base-Base interactions energy: -895.179
where: short stacking energy: -363.790
Base-Backbone interact. energy: -1.488
local terms energy: -433.899735
where:
bonds (distance) C4'-P energy: -82.616
bonds (distance) P-C4' energy: -85.466
flat angles C4'-P-C4' energy: -91.074
flat angles P-C4'-P energy: -62.350
tors. eta vs tors. theta energy: -112.395
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: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1216.290087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.290087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.244504 (E_RNA)
where:
Base-Base interactions energy: -813.063
where: short stacking energy: -335.033
Base-Backbone interact. energy: -2.335
local terms energy: -404.846274
where:
bonds (distance) C4'-P energy: -67.863
bonds (distance) P-C4' energy: -86.439
flat angles C4'-P-C4' energy: -86.919
flat angles P-C4'-P energy: -56.825
tors. eta vs tors. theta energy: -106.800
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: 3, replica: 3
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1205.907070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.907070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.416806 (E_RNA)
where:
Base-Base interactions energy: -835.966
where: short stacking energy: -304.415
Base-Backbone interact. energy: -4.859
local terms energy: -370.591011
where:
bonds (distance) C4'-P energy: -55.868
bonds (distance) P-C4' energy: -74.915
flat angles C4'-P-C4' energy: -75.543
flat angles P-C4'-P energy: -56.099
tors. eta vs tors. theta energy: -108.165
Dist. restrs. and SS energy: 5.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1104.102422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.102422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.367362 (E_RNA)
where:
Base-Base interactions energy: -747.105
where: short stacking energy: -300.024
Base-Backbone interact. energy: -0.992
local terms energy: -360.269882
where:
bonds (distance) C4'-P energy: -64.874
bonds (distance) P-C4' energy: -71.250
flat angles C4'-P-C4' energy: -76.711
flat angles P-C4'-P energy: -54.232
tors. eta vs tors. theta energy: -93.202
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: 5, replica: 9
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1084.970834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.970834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.766802 (E_RNA)
where:
Base-Base interactions energy: -709.830
where: short stacking energy: -278.626
Base-Backbone interact. energy: -1.669
local terms energy: -377.268102
where:
bonds (distance) C4'-P energy: -71.830
bonds (distance) P-C4' energy: -82.742
flat angles C4'-P-C4' energy: -79.003
flat angles P-C4'-P energy: -57.335
tors. eta vs tors. theta energy: -86.358
Dist. restrs. and SS energy: 3.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -948.392061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.392061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.791384 (E_RNA)
where:
Base-Base interactions energy: -616.003
where: short stacking energy: -241.477
Base-Backbone interact. energy: -2.785
local terms energy: -336.003407
where:
bonds (distance) C4'-P energy: -71.982
bonds (distance) P-C4' energy: -70.278
flat angles C4'-P-C4' energy: -69.932
flat angles P-C4'-P energy: -37.796
tors. eta vs tors. theta energy: -86.014
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: 7, replica: 2
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -858.820604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.820604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.729107 (E_RNA)
where:
Base-Base interactions energy: -545.063
where: short stacking energy: -215.962
Base-Backbone interact. energy: -0.807
local terms energy: -317.859015
where:
bonds (distance) C4'-P energy: -67.136
bonds (distance) P-C4' energy: -61.405
flat angles C4'-P-C4' energy: -70.991
flat angles P-C4'-P energy: -42.645
tors. eta vs tors. theta energy: -75.682
Dist. restrs. and SS energy: 4.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -905.833583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.833583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.752841 (E_RNA)
where:
Base-Base interactions energy: -608.600
where: short stacking energy: -238.726
Base-Backbone interact. energy: -0.592
local terms energy: -301.561048
where:
bonds (distance) C4'-P energy: -65.846
bonds (distance) P-C4' energy: -42.508
flat angles C4'-P-C4' energy: -78.381
flat angles P-C4'-P energy: -44.165
tors. eta vs tors. theta energy: -70.660
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -800.016827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.016827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.144185 (E_RNA)
where:
Base-Base interactions energy: -526.236
where: short stacking energy: -219.789
Base-Backbone interact. energy: 0.324
local terms energy: -279.232138
where:
bonds (distance) C4'-P energy: -55.132
bonds (distance) P-C4' energy: -62.833
flat angles C4'-P-C4' energy: -47.774
flat angles P-C4'-P energy: -51.722
tors. eta vs tors. theta energy: -61.770
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: 10, replica: 6
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -736.723433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.723433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.368643 (E_RNA)
where:
Base-Base interactions energy: -457.545
where: short stacking energy: -187.458
Base-Backbone interact. energy: -0.172
local terms energy: -286.651355
where:
bonds (distance) C4'-P energy: -65.972
bonds (distance) P-C4' energy: -62.912
flat angles C4'-P-C4' energy: -67.975
flat angles P-C4'-P energy: -35.180
tors. eta vs tors. theta energy: -54.612
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: 1, replica: 4
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1313.404355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.554271 (E_RNA)
where:
Base-Base interactions energy: -907.756
where: short stacking energy: -356.313
Base-Backbone interact. energy: 0.040
local terms energy: -409.838152
where:
bonds (distance) C4'-P energy: -77.748
bonds (distance) P-C4' energy: -77.768
flat angles C4'-P-C4' energy: -76.934
flat angles P-C4'-P energy: -57.103
tors. eta vs tors. theta energy: -120.284
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1197.158101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.158101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.014837 (E_RNA)
where:
Base-Base interactions energy: -810.189
where: short stacking energy: -331.073
Base-Backbone interact. energy: 3.274
local terms energy: -394.099915
where:
bonds (distance) C4'-P energy: -77.666
bonds (distance) P-C4' energy: -79.921
flat angles C4'-P-C4' energy: -76.215
flat angles P-C4'-P energy: -56.020
tors. eta vs tors. theta energy: -104.278
Dist. restrs. and SS energy: 3.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1226.278933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.278933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.580880 (E_RNA)
where:
Base-Base interactions energy: -837.329
where: short stacking energy: -318.751
Base-Backbone interact. energy: -2.526
local terms energy: -390.725691
where:
bonds (distance) C4'-P energy: -72.215
bonds (distance) P-C4' energy: -69.654
flat angles C4'-P-C4' energy: -87.476
flat angles P-C4'-P energy: -53.454
tors. eta vs tors. theta energy: -107.927
Dist. restrs. and SS energy: 4.302 (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: 5
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1087.482024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.482024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.585131 (E_RNA)
where:
Base-Base interactions energy: -718.764
where: short stacking energy: -303.594
Base-Backbone interact. energy: -2.242
local terms energy: -371.579096
where:
bonds (distance) C4'-P energy: -64.889
bonds (distance) P-C4' energy: -83.412
flat angles C4'-P-C4' energy: -72.426
flat angles P-C4'-P energy: -56.858
tors. eta vs tors. theta energy: -93.993
Dist. restrs. and SS energy: 5.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1114.361567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.361567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.240748 (E_RNA)
where:
Base-Base interactions energy: -741.376
where: short stacking energy: -284.127
Base-Backbone interact. energy: -1.557
local terms energy: -376.307957
where:
bonds (distance) C4'-P energy: -75.195
bonds (distance) P-C4' energy: -80.271
flat angles C4'-P-C4' energy: -74.973
flat angles P-C4'-P energy: -50.168
tors. eta vs tors. theta energy: -95.702
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -947.252950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.252950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.445649 (E_RNA)
where:
Base-Base interactions energy: -630.048
where: short stacking energy: -254.141
Base-Backbone interact. energy: -0.332
local terms energy: -323.064861
where:
bonds (distance) C4'-P energy: -61.912
bonds (distance) P-C4' energy: -71.624
flat angles C4'-P-C4' energy: -77.884
flat angles P-C4'-P energy: -39.710
tors. eta vs tors. theta energy: -71.935
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: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -862.324203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.324203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.439065 (E_RNA)
where:
Base-Base interactions energy: -554.254
where: short stacking energy: -225.098
Base-Backbone interact. energy: 5.602
local terms energy: -318.787418
where:
bonds (distance) C4'-P energy: -70.436
bonds (distance) P-C4' energy: -66.090
flat angles C4'-P-C4' energy: -78.883
flat angles P-C4'-P energy: -37.305
tors. eta vs tors. theta energy: -66.074
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: 8, replica: 10
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -842.619944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.619944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.341008 (E_RNA)
where:
Base-Base interactions energy: -536.341
where: short stacking energy: -214.739
Base-Backbone interact. energy: -0.954
local terms energy: -311.045340
where:
bonds (distance) C4'-P energy: -58.568
bonds (distance) P-C4' energy: -70.886
flat angles C4'-P-C4' energy: -75.517
flat angles P-C4'-P energy: -42.071
tors. eta vs tors. theta energy: -64.003
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: 9, replica: 1
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -753.729199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.729199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.289450 (E_RNA)
where:
Base-Base interactions energy: -486.900
where: short stacking energy: -187.854
Base-Backbone interact. energy: 2.336
local terms energy: -273.725379
where:
bonds (distance) C4'-P energy: -58.916
bonds (distance) P-C4' energy: -72.186
flat angles C4'-P-C4' energy: -59.345
flat angles P-C4'-P energy: -39.913
tors. eta vs tors. theta energy: -43.364
Dist. restrs. and SS energy: 4.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -710.069224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.069224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.586454 (E_RNA)
where:
Base-Base interactions energy: -438.629
where: short stacking energy: -185.615
Base-Backbone interact. energy: -2.995
local terms energy: -271.962783
where:
bonds (distance) C4'-P energy: -65.372
bonds (distance) P-C4' energy: -50.405
flat angles C4'-P-C4' energy: -66.179
flat angles P-C4'-P energy: -48.964
tors. eta vs tors. theta energy: -41.043
Dist. restrs. and SS energy: 3.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1333.555233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.555233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.004681 (E_RNA)
where:
Base-Base interactions energy: -920.863
where: short stacking energy: -357.560
Base-Backbone interact. energy: -2.628
local terms energy: -414.513910
where:
bonds (distance) C4'-P energy: -78.144
bonds (distance) P-C4' energy: -66.202
flat angles C4'-P-C4' energy: -82.227
flat angles P-C4'-P energy: -64.518
tors. eta vs tors. theta energy: -123.423
Dist. restrs. and SS energy: 4.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1213.197294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.197294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.094343 (E_RNA)
where:
Base-Base interactions energy: -806.278
where: short stacking energy: -316.496
Base-Backbone interact. energy: -1.209
local terms energy: -409.607178
where:
bonds (distance) C4'-P energy: -81.626
bonds (distance) P-C4' energy: -72.462
flat angles C4'-P-C4' energy: -83.414
flat angles P-C4'-P energy: -57.352
tors. eta vs tors. theta energy: -114.753
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: 3, replica: 3
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1207.020609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.020609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.077531 (E_RNA)
where:
Base-Base interactions energy: -827.814
where: short stacking energy: -306.473
Base-Backbone interact. energy: -3.347
local terms energy: -381.916859
where:
bonds (distance) C4'-P energy: -80.242
bonds (distance) P-C4' energy: -61.193
flat angles C4'-P-C4' energy: -88.605
flat angles P-C4'-P energy: -51.363
tors. eta vs tors. theta energy: -100.515
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1064.717134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.717134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.383427 (E_RNA)
where:
Base-Base interactions energy: -685.949
where: short stacking energy: -294.150
Base-Backbone interact. energy: -1.034
local terms energy: -382.400318
where:
bonds (distance) C4'-P energy: -74.617
bonds (distance) P-C4' energy: -79.084
flat angles C4'-P-C4' energy: -74.897
flat angles P-C4'-P energy: -58.842
tors. eta vs tors. theta energy: -94.960
Dist. restrs. and SS energy: 4.666 (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: 9
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1098.472751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.472751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.769422 (E_RNA)
where:
Base-Base interactions energy: -745.099
where: short stacking energy: -294.569
Base-Backbone interact. energy: 4.088
local terms energy: -361.758454
where:
bonds (distance) C4'-P energy: -66.801
bonds (distance) P-C4' energy: -69.263
flat angles C4'-P-C4' energy: -74.021
flat angles P-C4'-P energy: -48.868
tors. eta vs tors. theta energy: -102.805
Dist. restrs. and SS energy: 4.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -931.640741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.640741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.199527 (E_RNA)
where:
Base-Base interactions energy: -599.904
where: short stacking energy: -242.031
Base-Backbone interact. energy: -0.094
local terms energy: -336.201546
where:
bonds (distance) C4'-P energy: -67.983
bonds (distance) P-C4' energy: -78.231
flat angles C4'-P-C4' energy: -65.773
flat angles P-C4'-P energy: -56.418
tors. eta vs tors. theta energy: -67.797
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: 7, replica: 2
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -865.639547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.639547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.489416 (E_RNA)
where:
Base-Base interactions energy: -563.829
where: short stacking energy: -227.049
Base-Backbone interact. energy: -2.294
local terms energy: -305.365670
where:
bonds (distance) C4'-P energy: -65.051
bonds (distance) P-C4' energy: -71.398
flat angles C4'-P-C4' energy: -61.198
flat angles P-C4'-P energy: -38.999
tors. eta vs tors. theta energy: -68.719
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: 8, replica: 10
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -873.826072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.826072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.777076 (E_RNA)
where:
Base-Base interactions energy: -570.855
where: short stacking energy: -219.425
Base-Backbone interact. energy: -0.730
local terms energy: -306.192002
where:
bonds (distance) C4'-P energy: -67.682
bonds (distance) P-C4' energy: -70.101
flat angles C4'-P-C4' energy: -66.851
flat angles P-C4'-P energy: -43.211
tors. eta vs tors. theta energy: -58.346
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -769.033744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.033744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.275270 (E_RNA)
where:
Base-Base interactions energy: -480.392
where: short stacking energy: -209.499
Base-Backbone interact. energy: -1.530
local terms energy: -294.352475
where:
bonds (distance) C4'-P energy: -71.276
bonds (distance) P-C4' energy: -70.452
flat angles C4'-P-C4' energy: -67.888
flat angles P-C4'-P energy: -34.068
tors. eta vs tors. theta energy: -50.669
Dist. restrs. and SS energy: 7.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -713.667831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.667831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.318299 (E_RNA)
where:
Base-Base interactions energy: -453.672
where: short stacking energy: -197.335
Base-Backbone interact. energy: -1.938
local terms energy: -262.708620
where:
bonds (distance) C4'-P energy: -47.724
bonds (distance) P-C4' energy: -65.486
flat angles C4'-P-C4' energy: -61.503
flat angles P-C4'-P energy: -37.436
tors. eta vs tors. theta energy: -50.559
Dist. restrs. and SS energy: 4.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1311.289946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.289946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.309262 (E_RNA)
where:
Base-Base interactions energy: -889.828
where: short stacking energy: -381.660
Base-Backbone interact. energy: -0.749
local terms energy: -425.732431
where:
bonds (distance) C4'-P energy: -80.445
bonds (distance) P-C4' energy: -83.530
flat angles C4'-P-C4' energy: -87.200
flat angles P-C4'-P energy: -52.503
tors. eta vs tors. theta energy: -122.056
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: 2, replica: 3
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1252.471087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.471087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.217886 (E_RNA)
where:
Base-Base interactions energy: -865.737
where: short stacking energy: -342.239
Base-Backbone interact. energy: 1.244
local terms energy: -392.725700
where:
bonds (distance) C4'-P energy: -72.614
bonds (distance) P-C4' energy: -69.026
flat angles C4'-P-C4' energy: -91.544
flat angles P-C4'-P energy: -61.488
tors. eta vs tors. theta energy: -98.054
Dist. restrs. and SS energy: 4.747 (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: 7
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1160.881915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.881915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.281655 (E_RNA)
where:
Base-Base interactions energy: -770.437
where: short stacking energy: -322.781
Base-Backbone interact. energy: 0.610
local terms energy: -395.455102
where:
bonds (distance) C4'-P energy: -77.649
bonds (distance) P-C4' energy: -75.942
flat angles C4'-P-C4' energy: -83.284
flat angles P-C4'-P energy: -56.525
tors. eta vs tors. theta energy: -102.056
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1074.367174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.367174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.216242 (E_RNA)
where:
Base-Base interactions energy: -699.214
where: short stacking energy: -282.552
Base-Backbone interact. energy: -1.696
local terms energy: -377.306375
where:
bonds (distance) C4'-P energy: -73.170
bonds (distance) P-C4' energy: -63.086
flat angles C4'-P-C4' energy: -93.504
flat angles P-C4'-P energy: -59.150
tors. eta vs tors. theta energy: -88.396
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: 5, replica: 9
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1118.430210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.430210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.370290 (E_RNA)
where:
Base-Base interactions energy: -759.797
where: short stacking energy: -281.303
Base-Backbone interact. energy: -1.827
local terms energy: -362.746119
where:
bonds (distance) C4'-P energy: -66.002
bonds (distance) P-C4' energy: -68.945
flat angles C4'-P-C4' energy: -80.737
flat angles P-C4'-P energy: -52.902
tors. eta vs tors. theta energy: -94.160
Dist. restrs. and SS energy: 5.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -928.998401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.998401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.587346 (E_RNA)
where:
Base-Base interactions energy: -595.276
where: short stacking energy: -251.788
Base-Backbone interact. energy: 0.017
local terms energy: -337.328558
where:
bonds (distance) C4'-P energy: -80.226
bonds (distance) P-C4' energy: -74.356
flat angles C4'-P-C4' energy: -67.965
flat angles P-C4'-P energy: -52.938
tors. eta vs tors. theta energy: -61.845
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -847.635609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.635609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.233627 (E_RNA)
where:
Base-Base interactions energy: -526.054
where: short stacking energy: -211.078
Base-Backbone interact. energy: -1.231
local terms energy: -324.948852
where:
bonds (distance) C4'-P energy: -66.808
bonds (distance) P-C4' energy: -82.219
flat angles C4'-P-C4' energy: -65.877
flat angles P-C4'-P energy: -46.820
tors. eta vs tors. theta energy: -63.224
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: 8, replica: 10
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -872.385328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.385328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.911427 (E_RNA)
where:
Base-Base interactions energy: -541.518
where: short stacking energy: -236.556
Base-Backbone interact. energy: -0.788
local terms energy: -335.605513
where:
bonds (distance) C4'-P energy: -68.893
bonds (distance) P-C4' energy: -77.566
flat angles C4'-P-C4' energy: -69.808
flat angles P-C4'-P energy: -45.732
tors. eta vs tors. theta energy: -73.606
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -810.282147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.898285 (E_RNA)
where:
Base-Base interactions energy: -518.920
where: short stacking energy: -220.943
Base-Backbone interact. energy: -2.558
local terms energy: -295.420494
where:
bonds (distance) C4'-P energy: -71.820
bonds (distance) P-C4' energy: -69.051
flat angles C4'-P-C4' energy: -51.930
flat angles P-C4'-P energy: -43.241
tors. eta vs tors. theta energy: -59.378
Dist. restrs. and SS energy: 6.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -726.790756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.790756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.569674 (E_RNA)
where:
Base-Base interactions energy: -465.284
where: short stacking energy: -190.298
Base-Backbone interact. energy: -0.268
local terms energy: -272.017598
where:
bonds (distance) C4'-P energy: -58.229
bonds (distance) P-C4' energy: -67.607
flat angles C4'-P-C4' energy: -69.306
flat angles P-C4'-P energy: -31.757
tors. eta vs tors. theta energy: -45.119
Dist. restrs. and SS energy: 10.779 (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: 4
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1309.304752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.304752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.183290 (E_RNA)
where:
Base-Base interactions energy: -907.532
where: short stacking energy: -358.413
Base-Backbone interact. energy: -0.190
local terms energy: -406.460797
where:
bonds (distance) C4'-P energy: -66.684
bonds (distance) P-C4' energy: -82.799
flat angles C4'-P-C4' energy: -81.460
flat angles P-C4'-P energy: -55.524
tors. eta vs tors. theta energy: -119.993
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1270.618247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.618247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.356998 (E_RNA)
where:
Base-Base interactions energy: -888.269
where: short stacking energy: -336.280
Base-Backbone interact. energy: -2.890
local terms energy: -384.198585
where:
bonds (distance) C4'-P energy: -64.211
bonds (distance) P-C4' energy: -74.142
flat angles C4'-P-C4' energy: -81.653
flat angles P-C4'-P energy: -59.925
tors. eta vs tors. theta energy: -104.268
Dist. restrs. and SS energy: 4.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1161.621036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.621036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.680704 (E_RNA)
where:
Base-Base interactions energy: -776.795
where: short stacking energy: -309.771
Base-Backbone interact. energy: 1.474
local terms energy: -390.360334
where:
bonds (distance) C4'-P energy: -60.017
bonds (distance) P-C4' energy: -77.444
flat angles C4'-P-C4' energy: -81.868
flat angles P-C4'-P energy: -66.567
tors. eta vs tors. theta energy: -104.464
Dist. restrs. and SS energy: 4.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1106.789318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.789318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.053375 (E_RNA)
where:
Base-Base interactions energy: -726.861
where: short stacking energy: -308.855
Base-Backbone interact. energy: -2.010
local terms energy: -382.181782
where:
bonds (distance) C4'-P energy: -78.656
bonds (distance) P-C4' energy: -72.940
flat angles C4'-P-C4' energy: -82.049
flat angles P-C4'-P energy: -55.756
tors. eta vs tors. theta energy: -92.780
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: 5, replica: 9
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1092.805330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.805330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.595221 (E_RNA)
where:
Base-Base interactions energy: -722.208
where: short stacking energy: -297.244
Base-Backbone interact. energy: 1.028
local terms energy: -376.415264
where:
bonds (distance) C4'-P energy: -73.946
bonds (distance) P-C4' energy: -66.228
flat angles C4'-P-C4' energy: -81.976
flat angles P-C4'-P energy: -53.977
tors. eta vs tors. theta energy: -100.288
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: 6, replica: 8
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -914.451285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.451285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.191910 (E_RNA)
where:
Base-Base interactions energy: -615.061
where: short stacking energy: -244.629
Base-Backbone interact. energy: -1.596
local terms energy: -301.535271
where:
bonds (distance) C4'-P energy: -55.792
bonds (distance) P-C4' energy: -67.172
flat angles C4'-P-C4' energy: -61.485
flat angles P-C4'-P energy: -43.240
tors. eta vs tors. theta energy: -73.846
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -915.217130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.217130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.514633 (E_RNA)
where:
Base-Base interactions energy: -594.328
where: short stacking energy: -254.998
Base-Backbone interact. energy: 2.621
local terms energy: -328.807425
where:
bonds (distance) C4'-P energy: -75.909
bonds (distance) P-C4' energy: -57.883
flat angles C4'-P-C4' energy: -67.616
flat angles P-C4'-P energy: -48.083
tors. eta vs tors. theta energy: -79.315
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: 8, replica: 10
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -817.731877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.731877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.622704 (E_RNA)
where:
Base-Base interactions energy: -535.183
where: short stacking energy: -211.912
Base-Backbone interact. energy: -1.660
local terms energy: -284.779937
where:
bonds (distance) C4'-P energy: -57.766
bonds (distance) P-C4' energy: -61.221
flat angles C4'-P-C4' energy: -66.067
flat angles P-C4'-P energy: -33.128
tors. eta vs tors. theta energy: -66.598
Dist. restrs. and SS energy: 3.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -720.803854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.803854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.284046 (E_RNA)
where:
Base-Base interactions energy: -439.639
where: short stacking energy: -183.392
Base-Backbone interact. energy: 1.046
local terms energy: -287.691436
where:
bonds (distance) C4'-P energy: -59.122
bonds (distance) P-C4' energy: -71.291
flat angles C4'-P-C4' energy: -57.430
flat angles P-C4'-P energy: -43.831
tors. eta vs tors. theta energy: -56.017
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -782.174223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.174223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.979904 (E_RNA)
where:
Base-Base interactions energy: -476.634
where: short stacking energy: -209.421
Base-Backbone interact. energy: 3.738
local terms energy: -314.083519
where:
bonds (distance) C4'-P energy: -71.609
bonds (distance) P-C4' energy: -68.442
flat angles C4'-P-C4' energy: -65.382
flat angles P-C4'-P energy: -37.181
tors. eta vs tors. theta energy: -71.471
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: 1, replica: 4
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1306.613765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.613765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.931213 (E_RNA)
where:
Base-Base interactions energy: -895.818
where: short stacking energy: -362.902
Base-Backbone interact. energy: -1.867
local terms energy: -413.246345
where:
bonds (distance) C4'-P energy: -76.689
bonds (distance) P-C4' energy: -80.420
flat angles C4'-P-C4' energy: -77.409
flat angles P-C4'-P energy: -59.144
tors. eta vs tors. theta energy: -119.584
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1252.024056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.024056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.253104 (E_RNA)
where:
Base-Base interactions energy: -848.483
where: short stacking energy: -333.854
Base-Backbone interact. energy: -4.224
local terms energy: -404.545256
where:
bonds (distance) C4'-P energy: -77.131
bonds (distance) P-C4' energy: -77.663
flat angles C4'-P-C4' energy: -87.721
flat angles P-C4'-P energy: -52.218
tors. eta vs tors. theta energy: -109.812
Dist. restrs. and SS energy: 5.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1165.201145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.201145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.913959 (E_RNA)
where:
Base-Base interactions energy: -770.298
where: short stacking energy: -312.013
Base-Backbone interact. energy: -1.846
local terms energy: -398.769879
where:
bonds (distance) C4'-P energy: -76.149
bonds (distance) P-C4' energy: -76.270
flat angles C4'-P-C4' energy: -82.388
flat angles P-C4'-P energy: -63.774
tors. eta vs tors. theta energy: -100.190
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: 4, replica: 9
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1107.263792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.263792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.394676 (E_RNA)
where:
Base-Base interactions energy: -724.158
where: short stacking energy: -300.983
Base-Backbone interact. energy: 2.990
local terms energy: -390.226015
where:
bonds (distance) C4'-P energy: -78.735
bonds (distance) P-C4' energy: -75.643
flat angles C4'-P-C4' energy: -82.119
flat angles P-C4'-P energy: -54.504
tors. eta vs tors. theta energy: -99.225
Dist. restrs. and SS energy: 4.131 (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: 5
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1052.470626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.470626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.061175 (E_RNA)
where:
Base-Base interactions energy: -732.940
where: short stacking energy: -293.363
Base-Backbone interact. energy: -0.572
local terms energy: -322.549473
where:
bonds (distance) C4'-P energy: -57.037
bonds (distance) P-C4' energy: -55.818
flat angles C4'-P-C4' energy: -74.597
flat angles P-C4'-P energy: -40.621
tors. eta vs tors. theta energy: -94.477
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: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -946.280424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.280424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.495889 (E_RNA)
where:
Base-Base interactions energy: -623.818
where: short stacking energy: -236.692
Base-Backbone interact. energy: -1.341
local terms energy: -327.337208
where:
bonds (distance) C4'-P energy: -67.867
bonds (distance) P-C4' energy: -67.278
flat angles C4'-P-C4' energy: -70.195
flat angles P-C4'-P energy: -41.277
tors. eta vs tors. theta energy: -80.721
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: 7, replica: 8
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -839.269343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.269343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.241944 (E_RNA)
where:
Base-Base interactions energy: -549.150
where: short stacking energy: -214.250
Base-Backbone interact. energy: 0.574
local terms energy: -294.666367
where:
bonds (distance) C4'-P energy: -52.687
bonds (distance) P-C4' energy: -68.196
flat angles C4'-P-C4' energy: -71.414
flat angles P-C4'-P energy: -46.129
tors. eta vs tors. theta energy: -56.242
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: 8, replica: 10
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -809.827351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.827351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.686385 (E_RNA)
where:
Base-Base interactions energy: -553.137
where: short stacking energy: -212.814
Base-Backbone interact. energy: -2.102
local terms energy: -260.446450
where:
bonds (distance) C4'-P energy: -60.759
bonds (distance) P-C4' energy: -54.633
flat angles C4'-P-C4' energy: -57.450
flat angles P-C4'-P energy: -33.552
tors. eta vs tors. theta energy: -54.052
Dist. restrs. and SS energy: 5.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -747.781026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.781026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.185794 (E_RNA)
where:
Base-Base interactions energy: -469.423
where: short stacking energy: -194.235
Base-Backbone interact. energy: -0.867
local terms energy: -285.896362
where:
bonds (distance) C4'-P energy: -79.105
bonds (distance) P-C4' energy: -59.337
flat angles C4'-P-C4' energy: -65.695
flat angles P-C4'-P energy: -32.049
tors. eta vs tors. theta energy: -49.710
Dist. restrs. and SS energy: 8.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -755.396450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.396450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.170266 (E_RNA)
where:
Base-Base interactions energy: -491.302
where: short stacking energy: -204.268
Base-Backbone interact. energy: -2.324
local terms energy: -267.544405
where:
bonds (distance) C4'-P energy: -61.478
bonds (distance) P-C4' energy: -68.943
flat angles C4'-P-C4' energy: -41.205
flat angles P-C4'-P energy: -34.639
tors. eta vs tors. theta energy: -61.280
Dist. restrs. and SS energy: 5.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1299.124093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.124093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.176369 (E_RNA)
where:
Base-Base interactions energy: -872.126
where: short stacking energy: -356.714
Base-Backbone interact. energy: -1.127
local terms energy: -429.923339
where:
bonds (distance) C4'-P energy: -81.432
bonds (distance) P-C4' energy: -87.668
flat angles C4'-P-C4' energy: -81.427
flat angles P-C4'-P energy: -57.627
tors. eta vs tors. theta energy: -121.770
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1247.624512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.624512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.569345 (E_RNA)
where:
Base-Base interactions energy: -848.732
where: short stacking energy: -301.143
Base-Backbone interact. energy: -0.336
local terms energy: -402.501657
where:
bonds (distance) C4'-P energy: -83.708
bonds (distance) P-C4' energy: -73.631
flat angles C4'-P-C4' energy: -91.176
flat angles P-C4'-P energy: -50.393
tors. eta vs tors. theta energy: -103.593
Dist. restrs. and SS energy: 3.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1166.844223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.844223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.844782 (E_RNA)
where:
Base-Base interactions energy: -801.816
where: short stacking energy: -302.646
Base-Backbone interact. energy: 0.217
local terms energy: -369.245799
where:
bonds (distance) C4'-P energy: -71.662
bonds (distance) P-C4' energy: -75.085
flat angles C4'-P-C4' energy: -72.863
flat angles P-C4'-P energy: -54.036
tors. eta vs tors. theta energy: -95.599
Dist. restrs. and SS energy: 4.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1091.344019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.344019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.319300 (E_RNA)
where:
Base-Base interactions energy: -729.313
where: short stacking energy: -288.502
Base-Backbone interact. energy: 0.230
local terms energy: -370.235886
where:
bonds (distance) C4'-P energy: -76.027
bonds (distance) P-C4' energy: -71.798
flat angles C4'-P-C4' energy: -72.203
flat angles P-C4'-P energy: -57.737
tors. eta vs tors. theta energy: -92.472
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: 5, replica: 5
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1084.090667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.090667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.854342 (E_RNA)
where:
Base-Base interactions energy: -718.514
where: short stacking energy: -305.013
Base-Backbone interact. energy: 0.756
local terms energy: -370.096710
where:
bonds (distance) C4'-P energy: -68.933
bonds (distance) P-C4' energy: -68.916
flat angles C4'-P-C4' energy: -85.486
flat angles P-C4'-P energy: -52.349
tors. eta vs tors. theta energy: -94.412
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: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -987.354254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.680635 (E_RNA)
where:
Base-Base interactions energy: -650.634
where: short stacking energy: -270.632
Base-Backbone interact. energy: -1.671
local terms energy: -339.375634
where:
bonds (distance) C4'-P energy: -62.277
bonds (distance) P-C4' energy: -73.773
flat angles C4'-P-C4' energy: -70.744
flat angles P-C4'-P energy: -43.581
tors. eta vs tors. theta energy: -89.001
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -824.551274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.551274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.377044 (E_RNA)
where:
Base-Base interactions energy: -530.388
where: short stacking energy: -203.857
Base-Backbone interact. energy: -1.648
local terms energy: -297.340370
where:
bonds (distance) C4'-P energy: -64.353
bonds (distance) P-C4' energy: -62.805
flat angles C4'-P-C4' energy: -63.989
flat angles P-C4'-P energy: -47.271
tors. eta vs tors. theta energy: -58.922
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: 8, replica: 10
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -812.839542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.839542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.226868 (E_RNA)
where:
Base-Base interactions energy: -525.916
where: short stacking energy: -222.535
Base-Backbone interact. energy: -2.165
local terms energy: -289.146697
where:
bonds (distance) C4'-P energy: -63.475
bonds (distance) P-C4' energy: -61.309
flat angles C4'-P-C4' energy: -60.755
flat angles P-C4'-P energy: -47.716
tors. eta vs tors. theta energy: -55.891
Dist. restrs. and SS energy: 4.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -773.404288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.404288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.243995 (E_RNA)
where:
Base-Base interactions energy: -512.160
where: short stacking energy: -201.466
Base-Backbone interact. energy: -1.398
local terms energy: -264.686039
where:
bonds (distance) C4'-P energy: -69.782
bonds (distance) P-C4' energy: -60.188
flat angles C4'-P-C4' energy: -67.424
flat angles P-C4'-P energy: -19.577
tors. eta vs tors. theta energy: -47.715
Dist. restrs. and SS energy: 4.840 (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: 1
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -756.104529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.104529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.723658 (E_RNA)
where:
Base-Base interactions energy: -478.115
where: short stacking energy: -191.025
Base-Backbone interact. energy: -0.817
local terms energy: -283.791977
where:
bonds (distance) C4'-P energy: -60.504
bonds (distance) P-C4' energy: -72.425
flat angles C4'-P-C4' energy: -50.946
flat angles P-C4'-P energy: -50.204
tors. eta vs tors. theta energy: -49.712
Dist. restrs. and SS energy: 6.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1279.496050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.496050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.701250 (E_RNA)
where:
Base-Base interactions energy: -863.767
where: short stacking energy: -346.373
Base-Backbone interact. energy: -0.273
local terms energy: -419.661856
where:
bonds (distance) C4'-P energy: -77.805
bonds (distance) P-C4' energy: -81.547
flat angles C4'-P-C4' energy: -90.647
flat angles P-C4'-P energy: -61.686
tors. eta vs tors. theta energy: -107.977
Dist. restrs. and SS energy: 4.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1233.124550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.124550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.738377 (E_RNA)
where:
Base-Base interactions energy: -835.212
where: short stacking energy: -310.612
Base-Backbone interact. energy: -2.024
local terms energy: -399.502059
where:
bonds (distance) C4'-P energy: -72.873
bonds (distance) P-C4' energy: -86.263
flat angles C4'-P-C4' energy: -78.813
flat angles P-C4'-P energy: -54.784
tors. eta vs tors. theta energy: -106.769
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: 3, replica: 7
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1144.802248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.879351 (E_RNA)
where:
Base-Base interactions energy: -765.980
where: short stacking energy: -315.471
Base-Backbone interact. energy: -1.975
local terms energy: -380.924863
where:
bonds (distance) C4'-P energy: -79.416
bonds (distance) P-C4' energy: -62.505
flat angles C4'-P-C4' energy: -86.901
flat angles P-C4'-P energy: -52.640
tors. eta vs tors. theta energy: -99.464
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1099.063778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.063778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.341530 (E_RNA)
where:
Base-Base interactions energy: -728.798
where: short stacking energy: -302.857
Base-Backbone interact. energy: -1.147
local terms energy: -377.396449
where:
bonds (distance) C4'-P energy: -76.976
bonds (distance) P-C4' energy: -67.690
flat angles C4'-P-C4' energy: -77.127
flat angles P-C4'-P energy: -62.630
tors. eta vs tors. theta energy: -92.973
Dist. restrs. and SS energy: 8.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -1039.743141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.743141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.728705 (E_RNA)
where:
Base-Base interactions energy: -698.676
where: short stacking energy: -291.583
Base-Backbone interact. energy: -1.050
local terms energy: -345.002776
where:
bonds (distance) C4'-P energy: -61.433
bonds (distance) P-C4' energy: -70.944
flat angles C4'-P-C4' energy: -69.029
flat angles P-C4'-P energy: -57.005
tors. eta vs tors. theta energy: -86.593
Dist. restrs. and SS energy: 4.986 (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: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -957.754169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.754169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.991528 (E_RNA)
where:
Base-Base interactions energy: -617.362
where: short stacking energy: -255.398
Base-Backbone interact. energy: -0.520
local terms energy: -344.109251
where:
bonds (distance) C4'-P energy: -61.526
bonds (distance) P-C4' energy: -80.727
flat angles C4'-P-C4' energy: -83.868
flat angles P-C4'-P energy: -44.762
tors. eta vs tors. theta energy: -73.227
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -825.995638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.995638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.200862 (E_RNA)
where:
Base-Base interactions energy: -513.943
where: short stacking energy: -204.567
Base-Backbone interact. energy: 0.871
local terms energy: -317.129317
where:
bonds (distance) C4'-P energy: -66.871
bonds (distance) P-C4' energy: -75.967
flat angles C4'-P-C4' energy: -68.551
flat angles P-C4'-P energy: -47.522
tors. eta vs tors. theta energy: -58.218
Dist. restrs. and SS energy: 4.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -814.479740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.479740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.289234 (E_RNA)
where:
Base-Base interactions energy: -514.042
where: short stacking energy: -212.999
Base-Backbone interact. energy: -1.485
local terms energy: -305.761956
where:
bonds (distance) C4'-P energy: -64.219
bonds (distance) P-C4' energy: -68.773
flat angles C4'-P-C4' energy: -64.723
flat angles P-C4'-P energy: -42.992
tors. eta vs tors. theta energy: -65.054
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: 9, replica: 10
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -791.947980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.947980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.951253 (E_RNA)
where:
Base-Base interactions energy: -519.715
where: short stacking energy: -196.199
Base-Backbone interact. energy: -1.827
local terms energy: -275.409038
where:
bonds (distance) C4'-P energy: -51.788
bonds (distance) P-C4' energy: -70.754
flat angles C4'-P-C4' energy: -68.293
flat angles P-C4'-P energy: -37.469
tors. eta vs tors. theta energy: -47.106
Dist. restrs. and SS energy: 5.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -751.650952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.650952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.670434 (E_RNA)
where:
Base-Base interactions energy: -493.062
where: short stacking energy: -187.112
Base-Backbone interact. energy: 0.062
local terms energy: -264.670413
where:
bonds (distance) C4'-P energy: -63.140
bonds (distance) P-C4' energy: -70.791
flat angles C4'-P-C4' energy: -53.328
flat angles P-C4'-P energy: -28.719
tors. eta vs tors. theta energy: -48.692
Dist. restrs. and SS energy: 6.019 (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: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1323.911144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.911144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.992059 (E_RNA)
where:
Base-Base interactions energy: -904.921
where: short stacking energy: -359.063
Base-Backbone interact. energy: 0.033
local terms energy: -423.104037
where:
bonds (distance) C4'-P energy: -79.201
bonds (distance) P-C4' energy: -82.408
flat angles C4'-P-C4' energy: -90.047
flat angles P-C4'-P energy: -56.004
tors. eta vs tors. theta energy: -115.444
Dist. restrs. and SS energy: 4.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1237.171906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.171906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.032061 (E_RNA)
where:
Base-Base interactions energy: -850.585
where: short stacking energy: -312.391
Base-Backbone interact. energy: -2.171
local terms energy: -388.275457
where:
bonds (distance) C4'-P energy: -75.956
bonds (distance) P-C4' energy: -78.013
flat angles C4'-P-C4' energy: -71.070
flat angles P-C4'-P energy: -58.526
tors. eta vs tors. theta energy: -104.712
Dist. restrs. and SS energy: 3.860 (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: 7
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1166.506951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.506951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.125192 (E_RNA)
where:
Base-Base interactions energy: -795.440
where: short stacking energy: -323.504
Base-Backbone interact. energy: -0.684
local terms energy: -375.000830
where:
bonds (distance) C4'-P energy: -78.819
bonds (distance) P-C4' energy: -63.654
flat angles C4'-P-C4' energy: -79.153
flat angles P-C4'-P energy: -54.392
tors. eta vs tors. theta energy: -98.983
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: 4, replica: 9
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1113.013576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.013576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.747653 (E_RNA)
where:
Base-Base interactions energy: -736.120
where: short stacking energy: -287.011
Base-Backbone interact. energy: -2.726
local terms energy: -378.901221
where:
bonds (distance) C4'-P energy: -67.975
bonds (distance) P-C4' energy: -82.667
flat angles C4'-P-C4' energy: -82.409
flat angles P-C4'-P energy: -51.902
tors. eta vs tors. theta energy: -93.949
Dist. restrs. and SS energy: 4.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1023.678809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.678809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.708610 (E_RNA)
where:
Base-Base interactions energy: -682.570
where: short stacking energy: -275.950
Base-Backbone interact. energy: -0.636
local terms energy: -345.502181
where:
bonds (distance) C4'-P energy: -70.633
bonds (distance) P-C4' energy: -68.591
flat angles C4'-P-C4' energy: -75.355
flat angles P-C4'-P energy: -48.899
tors. eta vs tors. theta energy: -82.024
Dist. restrs. and SS energy: 5.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -950.550471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.550471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.330093 (E_RNA)
where:
Base-Base interactions energy: -642.401
where: short stacking energy: -243.663
Base-Backbone interact. energy: -0.304
local terms energy: -312.625348
where:
bonds (distance) C4'-P energy: -68.041
bonds (distance) P-C4' energy: -62.556
flat angles C4'-P-C4' energy: -65.140
flat angles P-C4'-P energy: -40.598
tors. eta vs tors. theta energy: -76.291
Dist. restrs. and SS energy: 4.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -840.525032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.525032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.563045 (E_RNA)
where:
Base-Base interactions energy: -529.224
where: short stacking energy: -215.335
Base-Backbone interact. energy: -3.340
local terms energy: -312.999528
where:
bonds (distance) C4'-P energy: -55.562
bonds (distance) P-C4' energy: -83.753
flat angles C4'-P-C4' energy: -59.987
flat angles P-C4'-P energy: -49.438
tors. eta vs tors. theta energy: -64.260
Dist. restrs. and SS energy: 5.038 (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: 8
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -803.490582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.490582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.497192 (E_RNA)
where:
Base-Base interactions energy: -509.759
where: short stacking energy: -200.649
Base-Backbone interact. energy: -0.066
local terms energy: -304.671565
where:
bonds (distance) C4'-P energy: -71.386
bonds (distance) P-C4' energy: -61.497
flat angles C4'-P-C4' energy: -58.558
flat angles P-C4'-P energy: -51.821
tors. eta vs tors. theta energy: -61.409
Dist. restrs. and SS energy: 11.007 (S_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: 202
Temperature: 1.300000
Total energy: -804.044608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.044608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.894379 (E_RNA)
where:
Base-Base interactions energy: -518.659
where: short stacking energy: -216.266
Base-Backbone interact. energy: -0.988
local terms energy: -289.247063
where:
bonds (distance) C4'-P energy: -65.382
bonds (distance) P-C4' energy: -62.911
flat angles C4'-P-C4' energy: -80.901
flat angles P-C4'-P energy: -34.654
tors. eta vs tors. theta energy: -45.399
Dist. restrs. and SS energy: 4.850 (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: 202
Temperature: 1.350000
Total energy: -739.373964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.373964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.945316 (E_RNA)
where:
Base-Base interactions energy: -475.014
where: short stacking energy: -196.676
Base-Backbone interact. energy: 1.747
local terms energy: -272.678787
where:
bonds (distance) C4'-P energy: -61.650
bonds (distance) P-C4' energy: -57.115
flat angles C4'-P-C4' energy: -70.049
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -58.681
Dist. restrs. and SS energy: 6.571 (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: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1317.951623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.951623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.665063 (E_RNA)
where:
Base-Base interactions energy: -908.569
where: short stacking energy: -365.956
Base-Backbone interact. energy: -0.980
local terms energy: -413.115590
where:
bonds (distance) C4'-P energy: -81.756
bonds (distance) P-C4' energy: -76.073
flat angles C4'-P-C4' energy: -86.788
flat angles P-C4'-P energy: -52.379
tors. eta vs tors. theta energy: -116.119
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1244.727164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.727164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.381446 (E_RNA)
where:
Base-Base interactions energy: -863.256
where: short stacking energy: -328.168
Base-Backbone interact. energy: -4.821
local terms energy: -382.304248
where:
bonds (distance) C4'-P energy: -75.160
bonds (distance) P-C4' energy: -68.400
flat angles C4'-P-C4' energy: -80.262
flat angles P-C4'-P energy: -56.190
tors. eta vs tors. theta energy: -102.292
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1157.526579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.526579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.834009 (E_RNA)
where:
Base-Base interactions energy: -774.826
where: short stacking energy: -308.906
Base-Backbone interact. energy: -1.934
local terms energy: -384.074525
where:
bonds (distance) C4'-P energy: -69.847
bonds (distance) P-C4' energy: -72.598
flat angles C4'-P-C4' energy: -86.247
flat angles P-C4'-P energy: -50.809
tors. eta vs tors. theta energy: -104.573
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1133.158122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.086177 (E_RNA)
where:
Base-Base interactions energy: -760.736
where: short stacking energy: -307.795
Base-Backbone interact. energy: -0.678
local terms energy: -380.672075
where:
bonds (distance) C4'-P energy: -76.094
bonds (distance) P-C4' energy: -67.203
flat angles C4'-P-C4' energy: -85.362
flat angles P-C4'-P energy: -56.173
tors. eta vs tors. theta energy: -95.839
Dist. restrs. and SS energy: 8.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1045.374244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.374244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.606955 (E_RNA)
where:
Base-Base interactions energy: -674.298
where: short stacking energy: -275.448
Base-Backbone interact. energy: -1.677
local terms energy: -373.632075
where:
bonds (distance) C4'-P energy: -68.846
bonds (distance) P-C4' energy: -78.767
flat angles C4'-P-C4' energy: -81.329
flat angles P-C4'-P energy: -57.791
tors. eta vs tors. theta energy: -86.900
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: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -945.095769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.095769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.633781 (E_RNA)
where:
Base-Base interactions energy: -607.321
where: short stacking energy: -251.044
Base-Backbone interact. energy: 0.104
local terms energy: -343.416913
where:
bonds (distance) C4'-P energy: -73.982
bonds (distance) P-C4' energy: -80.314
flat angles C4'-P-C4' energy: -64.884
flat angles P-C4'-P energy: -43.367
tors. eta vs tors. theta energy: -80.871
Dist. restrs. and SS energy: 5.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -906.518581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.518581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.197050 (E_RNA)
where:
Base-Base interactions energy: -590.550
where: short stacking energy: -252.700
Base-Backbone interact. energy: -3.153
local terms energy: -316.493185
where:
bonds (distance) C4'-P energy: -63.962
bonds (distance) P-C4' energy: -64.162
flat angles C4'-P-C4' energy: -79.190
flat angles P-C4'-P energy: -41.368
tors. eta vs tors. theta energy: -67.811
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -845.287879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.287879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.929455 (E_RNA)
where:
Base-Base interactions energy: -531.451
where: short stacking energy: -190.411
Base-Backbone interact. energy: 0.650
local terms energy: -318.129038
where:
bonds (distance) C4'-P energy: -72.564
bonds (distance) P-C4' energy: -68.658
flat angles C4'-P-C4' energy: -61.213
flat angles P-C4'-P energy: -47.277
tors. eta vs tors. theta energy: -68.417
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: 9, replica: 8
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -765.686726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.686726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.655875 (E_RNA)
where:
Base-Base interactions energy: -516.987
where: short stacking energy: -193.495
Base-Backbone interact. energy: 0.227
local terms energy: -252.895875
where:
bonds (distance) C4'-P energy: -70.786
bonds (distance) P-C4' energy: -52.127
flat angles C4'-P-C4' energy: -63.417
flat angles P-C4'-P energy: -28.728
tors. eta vs tors. theta energy: -37.838
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: 10, replica: 10
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -693.007683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.007683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.149556 (E_RNA)
where:
Base-Base interactions energy: -446.434
where: short stacking energy: -178.591
Base-Backbone interact. energy: 6.666
local terms energy: -263.382171
where:
bonds (distance) C4'-P energy: -48.617
bonds (distance) P-C4' energy: -69.837
flat angles C4'-P-C4' energy: -53.766
flat angles P-C4'-P energy: -50.856
tors. eta vs tors. theta energy: -40.306
Dist. restrs. and SS energy: 10.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1331.482043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.482043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.776398 (E_RNA)
where:
Base-Base interactions energy: -930.039
where: short stacking energy: -368.908
Base-Backbone interact. energy: 1.048
local terms energy: -406.786265
where:
bonds (distance) C4'-P energy: -70.830
bonds (distance) P-C4' energy: -82.775
flat angles C4'-P-C4' energy: -75.247
flat angles P-C4'-P energy: -58.611
tors. eta vs tors. theta energy: -119.324
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: 2, replica: 3
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1247.282594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.282594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.608158 (E_RNA)
where:
Base-Base interactions energy: -867.347
where: short stacking energy: -342.394
Base-Backbone interact. energy: -0.228
local terms energy: -383.032992
where:
bonds (distance) C4'-P energy: -67.274
bonds (distance) P-C4' energy: -64.568
flat angles C4'-P-C4' energy: -76.558
flat angles P-C4'-P energy: -60.716
tors. eta vs tors. theta energy: -113.917
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: 3, replica: 9
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1153.456225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.456225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.249931 (E_RNA)
where:
Base-Base interactions energy: -771.571
where: short stacking energy: -315.613
Base-Backbone interact. energy: 0.506
local terms energy: -387.185391
where:
bonds (distance) C4'-P energy: -70.845
bonds (distance) P-C4' energy: -82.380
flat angles C4'-P-C4' energy: -78.347
flat angles P-C4'-P energy: -58.827
tors. eta vs tors. theta energy: -96.785
Dist. restrs. and SS energy: 4.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1131.170800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.170800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.210549 (E_RNA)
where:
Base-Base interactions energy: -751.353
where: short stacking energy: -294.483
Base-Backbone interact. energy: -1.804
local terms energy: -384.053733
where:
bonds (distance) C4'-P energy: -73.709
bonds (distance) P-C4' energy: -68.247
flat angles C4'-P-C4' energy: -87.381
flat angles P-C4'-P energy: -57.914
tors. eta vs tors. theta energy: -96.803
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: 5, replica: 5
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1030.621288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.621288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.210967 (E_RNA)
where:
Base-Base interactions energy: -699.798
where: short stacking energy: -271.590
Base-Backbone interact. energy: 1.649
local terms energy: -337.062745
where:
bonds (distance) C4'-P energy: -65.803
bonds (distance) P-C4' energy: -64.363
flat angles C4'-P-C4' energy: -80.868
flat angles P-C4'-P energy: -42.119
tors. eta vs tors. theta energy: -83.909
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: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -976.614670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.614670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.100371 (E_RNA)
where:
Base-Base interactions energy: -650.600
where: short stacking energy: -264.776
Base-Backbone interact. energy: 1.779
local terms energy: -334.279655
where:
bonds (distance) C4'-P energy: -59.241
bonds (distance) P-C4' energy: -67.121
flat angles C4'-P-C4' energy: -74.780
flat angles P-C4'-P energy: -52.377
tors. eta vs tors. theta energy: -80.761
Dist. restrs. and SS energy: 6.486 (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: 6
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -881.809707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.809707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.527461 (E_RNA)
where:
Base-Base interactions energy: -548.251
where: short stacking energy: -223.213
Base-Backbone interact. energy: -1.654
local terms energy: -336.622410
where:
bonds (distance) C4'-P energy: -66.995
bonds (distance) P-C4' energy: -71.820
flat angles C4'-P-C4' energy: -84.910
flat angles P-C4'-P energy: -49.937
tors. eta vs tors. theta energy: -62.960
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: 8, replica: 1
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -843.393195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.393195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.634056 (E_RNA)
where:
Base-Base interactions energy: -541.188
where: short stacking energy: -221.292
Base-Backbone interact. energy: -0.532
local terms energy: -305.913362
where:
bonds (distance) C4'-P energy: -71.705
bonds (distance) P-C4' energy: -67.744
flat angles C4'-P-C4' energy: -70.986
flat angles P-C4'-P energy: -34.946
tors. eta vs tors. theta energy: -60.533
Dist. restrs. and SS energy: 4.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -755.839570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.839570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.726107 (E_RNA)
where:
Base-Base interactions energy: -488.686
where: short stacking energy: -189.495
Base-Backbone interact. energy: 1.309
local terms energy: -274.348748
where:
bonds (distance) C4'-P energy: -62.435
bonds (distance) P-C4' energy: -60.302
flat angles C4'-P-C4' energy: -62.420
flat angles P-C4'-P energy: -34.741
tors. eta vs tors. theta energy: -54.451
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: 10
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -692.318376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.318376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.932753 (E_RNA)
where:
Base-Base interactions energy: -422.602
where: short stacking energy: -192.953
Base-Backbone interact. energy: 1.153
local terms energy: -283.483718
where:
bonds (distance) C4'-P energy: -63.282
bonds (distance) P-C4' energy: -59.357
flat angles C4'-P-C4' energy: -65.390
flat angles P-C4'-P energy: -49.594
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 12.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1322.151281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.151281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.009526 (E_RNA)
where:
Base-Base interactions energy: -909.163
where: short stacking energy: -366.610
Base-Backbone interact. energy: -0.491
local terms energy: -416.355574
where:
bonds (distance) C4'-P energy: -73.168
bonds (distance) P-C4' energy: -72.580
flat angles C4'-P-C4' energy: -94.916
flat angles P-C4'-P energy: -55.225
tors. eta vs tors. theta energy: -120.467
Dist. restrs. and SS energy: 3.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1257.514268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.514268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.992984 (E_RNA)
where:
Base-Base interactions energy: -868.620
where: short stacking energy: -325.999
Base-Backbone interact. energy: 0.375
local terms energy: -394.747863
where:
bonds (distance) C4'-P energy: -77.251
bonds (distance) P-C4' energy: -67.702
flat angles C4'-P-C4' energy: -87.209
flat angles P-C4'-P energy: -53.885
tors. eta vs tors. theta energy: -108.701
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: 3, replica: 9
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1200.825009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.825009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.977429 (E_RNA)
where:
Base-Base interactions energy: -803.274
where: short stacking energy: -329.907
Base-Backbone interact. energy: 1.039
local terms energy: -405.742482
where:
bonds (distance) C4'-P energy: -68.442
bonds (distance) P-C4' energy: -76.680
flat angles C4'-P-C4' energy: -88.150
flat angles P-C4'-P energy: -61.579
tors. eta vs tors. theta energy: -110.892
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: 4, replica: 7
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1154.482358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.482358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.937023 (E_RNA)
where:
Base-Base interactions energy: -766.697
where: short stacking energy: -311.974
Base-Backbone interact. energy: -0.850
local terms energy: -392.389392
where:
bonds (distance) C4'-P energy: -74.388
bonds (distance) P-C4' energy: -72.823
flat angles C4'-P-C4' energy: -78.755
flat angles P-C4'-P energy: -62.628
tors. eta vs tors. theta energy: -103.795
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: 5, replica: 5
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1002.975639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.975639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.003850 (E_RNA)
where:
Base-Base interactions energy: -649.258
where: short stacking energy: -259.857
Base-Backbone interact. energy: 6.137
local terms energy: -364.882672
where:
bonds (distance) C4'-P energy: -64.120
bonds (distance) P-C4' energy: -74.022
flat angles C4'-P-C4' energy: -79.830
flat angles P-C4'-P energy: -60.049
tors. eta vs tors. theta energy: -86.861
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -941.617408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.617408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.917964 (E_RNA)
where:
Base-Base interactions energy: -608.927
where: short stacking energy: -253.397
Base-Backbone interact. energy: -2.736
local terms energy: -334.255734
where:
bonds (distance) C4'-P energy: -72.928
bonds (distance) P-C4' energy: -64.791
flat angles C4'-P-C4' energy: -79.548
flat angles P-C4'-P energy: -40.489
tors. eta vs tors. theta energy: -76.500
Dist. restrs. and SS energy: 4.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -853.202445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.202445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.046884 (E_RNA)
where:
Base-Base interactions energy: -537.102
where: short stacking energy: -225.262
Base-Backbone interact. energy: -0.963
local terms energy: -319.981563
where:
bonds (distance) C4'-P energy: -71.627
bonds (distance) P-C4' energy: -57.300
flat angles C4'-P-C4' energy: -64.655
flat angles P-C4'-P energy: -53.479
tors. eta vs tors. theta energy: -72.921
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: 8, replica: 1
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -834.698990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.698990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.523763 (E_RNA)
where:
Base-Base interactions energy: -524.529
where: short stacking energy: -200.219
Base-Backbone interact. energy: 2.534
local terms energy: -317.528525
where:
bonds (distance) C4'-P energy: -69.702
bonds (distance) P-C4' energy: -77.593
flat angles C4'-P-C4' energy: -72.601
flat angles P-C4'-P energy: -47.032
tors. eta vs tors. theta energy: -50.600
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -775.559385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.559385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.159515 (E_RNA)
where:
Base-Base interactions energy: -520.087
where: short stacking energy: -210.572
Base-Backbone interact. energy: -2.396
local terms energy: -258.676958
where:
bonds (distance) C4'-P energy: -61.314
bonds (distance) P-C4' energy: -55.727
flat angles C4'-P-C4' energy: -52.804
flat angles P-C4'-P energy: -35.830
tors. eta vs tors. theta energy: -53.003
Dist. restrs. and SS energy: 5.600 (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: 10
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -671.076101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.076101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.581558 (E_RNA)
where:
Base-Base interactions energy: -447.085
where: short stacking energy: -175.492
Base-Backbone interact. energy: 4.087
local terms energy: -242.583297
where:
bonds (distance) C4'-P energy: -63.333
bonds (distance) P-C4' energy: -69.473
flat angles C4'-P-C4' energy: -45.213
flat angles P-C4'-P energy: -28.053
tors. eta vs tors. theta energy: -36.512
Dist. restrs. and SS energy: 14.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1321.243137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.243137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.973260 (E_RNA)
where:
Base-Base interactions energy: -899.240
where: short stacking energy: -363.172
Base-Backbone interact. energy: -2.039
local terms energy: -423.694289
where:
bonds (distance) C4'-P energy: -77.151
bonds (distance) P-C4' energy: -81.539
flat angles C4'-P-C4' energy: -88.699
flat angles P-C4'-P energy: -60.164
tors. eta vs tors. theta energy: -116.141
Dist. restrs. and SS energy: 3.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1253.944085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.944085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.261713 (E_RNA)
where:
Base-Base interactions energy: -860.340
where: short stacking energy: -316.839
Base-Backbone interact. energy: 2.134
local terms energy: -401.055438
where:
bonds (distance) C4'-P energy: -81.886
bonds (distance) P-C4' energy: -80.575
flat angles C4'-P-C4' energy: -85.495
flat angles P-C4'-P energy: -43.991
tors. eta vs tors. theta energy: -109.108
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1172.404197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.404197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.144884 (E_RNA)
where:
Base-Base interactions energy: -799.208
where: short stacking energy: -302.847
Base-Backbone interact. energy: -2.570
local terms energy: -377.366898
where:
bonds (distance) C4'-P energy: -68.329
bonds (distance) P-C4' energy: -81.943
flat angles C4'-P-C4' energy: -76.650
flat angles P-C4'-P energy: -54.460
tors. eta vs tors. theta energy: -95.986
Dist. restrs. and SS energy: 6.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1139.870987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.870987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.056377 (E_RNA)
where:
Base-Base interactions energy: -761.488
where: short stacking energy: -323.292
Base-Backbone interact. energy: -1.834
local terms energy: -379.734305
where:
bonds (distance) C4'-P energy: -77.316
bonds (distance) P-C4' energy: -63.547
flat angles C4'-P-C4' energy: -86.029
flat angles P-C4'-P energy: -42.629
tors. eta vs tors. theta energy: -110.214
Dist. restrs. and SS energy: 3.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -968.895628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.895628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.977502 (E_RNA)
where:
Base-Base interactions energy: -637.688
where: short stacking energy: -261.480
Base-Backbone interact. energy: -0.517
local terms energy: -334.772661
where:
bonds (distance) C4'-P energy: -58.024
bonds (distance) P-C4' energy: -70.050
flat angles C4'-P-C4' energy: -80.760
flat angles P-C4'-P energy: -49.848
tors. eta vs tors. theta energy: -76.091
Dist. restrs. and SS energy: 4.082 (S_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: 206
Temperature: 1.150000
Total energy: -934.345590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.345590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.984455 (E_RNA)
where:
Base-Base interactions energy: -591.038
where: short stacking energy: -237.048
Base-Backbone interact. energy: -0.955
local terms energy: -347.990973
where:
bonds (distance) C4'-P energy: -78.814
bonds (distance) P-C4' energy: -64.772
flat angles C4'-P-C4' energy: -83.012
flat angles P-C4'-P energy: -57.707
tors. eta vs tors. theta energy: -63.686
Dist. restrs. and SS energy: 5.639 (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: 1
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -905.418530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.316659 (E_RNA)
where:
Base-Base interactions energy: -597.138
where: short stacking energy: -230.068
Base-Backbone interact. energy: 1.975
local terms energy: -315.154190
where:
bonds (distance) C4'-P energy: -69.970
bonds (distance) P-C4' energy: -65.210
flat angles C4'-P-C4' energy: -77.914
flat angles P-C4'-P energy: -34.606
tors. eta vs tors. theta energy: -67.454
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: 8, replica: 6
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -834.409726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.409726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.771829 (E_RNA)
where:
Base-Base interactions energy: -533.094
where: short stacking energy: -204.174
Base-Backbone interact. energy: 1.657
local terms energy: -308.334286
where:
bonds (distance) C4'-P energy: -69.703
bonds (distance) P-C4' energy: -67.599
flat angles C4'-P-C4' energy: -64.541
flat angles P-C4'-P energy: -47.033
tors. eta vs tors. theta energy: -59.459
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -742.144984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.144984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.898460 (E_RNA)
where:
Base-Base interactions energy: -474.788
where: short stacking energy: -172.967
Base-Backbone interact. energy: -1.158
local terms energy: -276.952248
where:
bonds (distance) C4'-P energy: -66.008
bonds (distance) P-C4' energy: -70.868
flat angles C4'-P-C4' energy: -61.721
flat angles P-C4'-P energy: -33.975
tors. eta vs tors. theta energy: -44.381
Dist. restrs. and SS energy: 10.753 (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: 206
Temperature: 1.350000
Total energy: -702.448709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.448709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.481524 (E_RNA)
where:
Base-Base interactions energy: -438.853
where: short stacking energy: -187.490
Base-Backbone interact. energy: 1.817
local terms energy: -278.445422
where:
bonds (distance) C4'-P energy: -49.675
bonds (distance) P-C4' energy: -66.732
flat angles C4'-P-C4' energy: -67.055
flat angles P-C4'-P energy: -43.939
tors. eta vs tors. theta energy: -51.045
Dist. restrs. and SS energy: 13.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1342.976026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.976026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.081225 (E_RNA)
where:
Base-Base interactions energy: -921.924
where: short stacking energy: -363.069
Base-Backbone interact. energy: -0.219
local terms energy: -424.938655
where:
bonds (distance) C4'-P energy: -79.449
bonds (distance) P-C4' energy: -74.774
flat angles C4'-P-C4' energy: -90.636
flat angles P-C4'-P energy: -61.554
tors. eta vs tors. theta energy: -118.526
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1264.479207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.479207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.300639 (E_RNA)
where:
Base-Base interactions energy: -865.701
where: short stacking energy: -323.643
Base-Backbone interact. energy: 0.411
local terms energy: -406.011086
where:
bonds (distance) C4'-P energy: -84.928
bonds (distance) P-C4' energy: -74.010
flat angles C4'-P-C4' energy: -83.514
flat angles P-C4'-P energy: -58.499
tors. eta vs tors. theta energy: -105.060
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: 3, replica: 9
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1201.645697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.645697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.426860 (E_RNA)
where:
Base-Base interactions energy: -809.678
where: short stacking energy: -336.043
Base-Backbone interact. energy: -1.821
local terms energy: -394.927936
where:
bonds (distance) C4'-P energy: -68.099
bonds (distance) P-C4' energy: -68.429
flat angles C4'-P-C4' energy: -84.084
flat angles P-C4'-P energy: -59.723
tors. eta vs tors. theta energy: -114.593
Dist. restrs. and SS energy: 4.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1122.595281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.595281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.187069 (E_RNA)
where:
Base-Base interactions energy: -729.828
where: short stacking energy: -312.353
Base-Backbone interact. energy: -0.750
local terms energy: -396.608785
where:
bonds (distance) C4'-P energy: -74.977
bonds (distance) P-C4' energy: -76.075
flat angles C4'-P-C4' energy: -84.936
flat angles P-C4'-P energy: -60.479
tors. eta vs tors. theta energy: -100.142
Dist. restrs. and SS energy: 4.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -995.510222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.510222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.677422 (E_RNA)
where:
Base-Base interactions energy: -653.411
where: short stacking energy: -258.340
Base-Backbone interact. energy: -0.910
local terms energy: -345.355865
where:
bonds (distance) C4'-P energy: -73.172
bonds (distance) P-C4' energy: -64.549
flat angles C4'-P-C4' energy: -72.761
flat angles P-C4'-P energy: -44.957
tors. eta vs tors. theta energy: -89.916
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: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -873.774273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.774273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.339124 (E_RNA)
where:
Base-Base interactions energy: -562.254
where: short stacking energy: -229.830
Base-Backbone interact. energy: 1.450
local terms energy: -320.535521
where:
bonds (distance) C4'-P energy: -67.545
bonds (distance) P-C4' energy: -72.480
flat angles C4'-P-C4' energy: -68.228
flat angles P-C4'-P energy: -47.806
tors. eta vs tors. theta energy: -64.477
Dist. restrs. and SS energy: 7.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -905.694857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.694857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.634209 (E_RNA)
where:
Base-Base interactions energy: -569.655
where: short stacking energy: -231.765
Base-Backbone interact. energy: 1.922
local terms energy: -342.901343
where:
bonds (distance) C4'-P energy: -61.581
bonds (distance) P-C4' energy: -75.600
flat angles C4'-P-C4' energy: -73.275
flat angles P-C4'-P energy: -51.925
tors. eta vs tors. theta energy: -80.521
Dist. restrs. and SS energy: 4.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -822.454388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.454388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.151414 (E_RNA)
where:
Base-Base interactions energy: -535.135
where: short stacking energy: -205.040
Base-Backbone interact. energy: -2.284
local terms energy: -289.732639
where:
bonds (distance) C4'-P energy: -58.276
bonds (distance) P-C4' energy: -63.002
flat angles C4'-P-C4' energy: -76.546
flat angles P-C4'-P energy: -45.501
tors. eta vs tors. theta energy: -46.407
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: 9, replica: 8
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -765.712300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.712300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.647142 (E_RNA)
where:
Base-Base interactions energy: -480.007
where: short stacking energy: -205.651
Base-Backbone interact. energy: 3.519
local terms energy: -294.158881
where:
bonds (distance) C4'-P energy: -56.397
bonds (distance) P-C4' energy: -66.969
flat angles C4'-P-C4' energy: -66.225
flat angles P-C4'-P energy: -53.046
tors. eta vs tors. theta energy: -51.522
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: 10, replica: 10
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -724.554046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.554046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.554806 (E_RNA)
where:
Base-Base interactions energy: -464.887
where: short stacking energy: -177.365
Base-Backbone interact. energy: 3.566
local terms energy: -277.233579
where:
bonds (distance) C4'-P energy: -61.366
bonds (distance) P-C4' energy: -72.966
flat angles C4'-P-C4' energy: -67.495
flat angles P-C4'-P energy: -36.106
tors. eta vs tors. theta energy: -39.301
Dist. restrs. and SS energy: 14.001 (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: 3
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1304.888291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.888291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.218601 (E_RNA)
where:
Base-Base interactions energy: -891.378
where: short stacking energy: -345.269
Base-Backbone interact. energy: -2.208
local terms energy: -416.632911
where:
bonds (distance) C4'-P energy: -75.180
bonds (distance) P-C4' energy: -80.288
flat angles C4'-P-C4' energy: -92.906
flat angles P-C4'-P energy: -53.829
tors. eta vs tors. theta energy: -114.431
Dist. restrs. and SS energy: 5.330 (S_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: 208
Temperature: 0.950000
Total energy: -1319.841424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.841424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.553501 (E_RNA)
where:
Base-Base interactions energy: -918.196
where: short stacking energy: -359.053
Base-Backbone interact. energy: 0.211
local terms energy: -405.568125
where:
bonds (distance) C4'-P energy: -63.368
bonds (distance) P-C4' energy: -67.532
flat angles C4'-P-C4' energy: -85.585
flat angles P-C4'-P energy: -69.362
tors. eta vs tors. theta energy: -119.722
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: 3, replica: 9
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1197.076370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.076370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.709231 (E_RNA)
where:
Base-Base interactions energy: -815.719
where: short stacking energy: -335.019
Base-Backbone interact. energy: -1.556
local terms energy: -384.434555
where:
bonds (distance) C4'-P energy: -65.196
bonds (distance) P-C4' energy: -71.898
flat angles C4'-P-C4' energy: -84.095
flat angles P-C4'-P energy: -56.686
tors. eta vs tors. theta energy: -106.560
Dist. restrs. and SS energy: 4.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1146.192182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.192182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.861717 (E_RNA)
where:
Base-Base interactions energy: -762.757
where: short stacking energy: -327.971
Base-Backbone interact. energy: 0.905
local terms energy: -388.009940
where:
bonds (distance) C4'-P energy: -64.795
bonds (distance) P-C4' energy: -69.727
flat angles C4'-P-C4' energy: -94.096
flat angles P-C4'-P energy: -58.186
tors. eta vs tors. theta energy: -101.205
Dist. restrs. and SS energy: 3.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1002.233813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.233813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.504385 (E_RNA)
where:
Base-Base interactions energy: -644.914
where: short stacking energy: -283.892
Base-Backbone interact. energy: 2.879
local terms energy: -364.469322
where:
bonds (distance) C4'-P energy: -75.422
bonds (distance) P-C4' energy: -74.329
flat angles C4'-P-C4' energy: -73.591
flat angles P-C4'-P energy: -48.638
tors. eta vs tors. theta energy: -92.488
Dist. restrs. and SS energy: 4.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -930.624522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.624522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.022410 (E_RNA)
where:
Base-Base interactions energy: -584.482
where: short stacking energy: -255.897
Base-Backbone interact. energy: -1.172
local terms energy: -351.368873
where:
bonds (distance) C4'-P energy: -76.388
bonds (distance) P-C4' energy: -62.491
flat angles C4'-P-C4' energy: -74.107
flat angles P-C4'-P energy: -55.548
tors. eta vs tors. theta energy: -82.834
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: 7, replica: 1
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -868.410578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.410578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.777937 (E_RNA)
where:
Base-Base interactions energy: -547.384
where: short stacking energy: -230.444
Base-Backbone interact. energy: -0.394
local terms energy: -328.999424
where:
bonds (distance) C4'-P energy: -75.549
bonds (distance) P-C4' energy: -66.752
flat angles C4'-P-C4' energy: -72.196
flat angles P-C4'-P energy: -59.330
tors. eta vs tors. theta energy: -55.172
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: 8, replica: 6
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -827.787643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.787643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.057426 (E_RNA)
where:
Base-Base interactions energy: -542.034
where: short stacking energy: -208.307
Base-Backbone interact. energy: 0.008
local terms energy: -292.031462
where:
bonds (distance) C4'-P energy: -63.875
bonds (distance) P-C4' energy: -45.874
flat angles C4'-P-C4' energy: -65.870
flat angles P-C4'-P energy: -51.287
tors. eta vs tors. theta energy: -65.126
Dist. restrs. and SS energy: 6.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -821.888063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.505920 (E_RNA)
where:
Base-Base interactions energy: -536.907
where: short stacking energy: -223.588
Base-Backbone interact. energy: 2.128
local terms energy: -291.727687
where:
bonds (distance) C4'-P energy: -61.528
bonds (distance) P-C4' energy: -68.640
flat angles C4'-P-C4' energy: -68.415
flat angles P-C4'-P energy: -40.962
tors. eta vs tors. theta energy: -52.183
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: 10, replica: 10
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -694.469551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.469551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.190292 (E_RNA)
where:
Base-Base interactions energy: -428.301
where: short stacking energy: -159.719
Base-Backbone interact. energy: -0.171
local terms energy: -283.718419
where:
bonds (distance) C4'-P energy: -69.919
bonds (distance) P-C4' energy: -62.580
flat angles C4'-P-C4' energy: -74.092
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -36.152
Dist. restrs. and SS energy: 17.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1307.968871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.968871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.442838 (E_RNA)
where:
Base-Base interactions energy: -913.961
where: short stacking energy: -339.404
Base-Backbone interact. energy: -3.692
local terms energy: -395.789561
where:
bonds (distance) C4'-P energy: -82.952
bonds (distance) P-C4' energy: -72.212
flat angles C4'-P-C4' energy: -84.330
flat angles P-C4'-P energy: -49.071
tors. eta vs tors. theta energy: -107.224
Dist. restrs. and SS energy: 5.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1295.162455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.162455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.437493 (E_RNA)
where:
Base-Base interactions energy: -873.699
where: short stacking energy: -360.544
Base-Backbone interact. energy: 0.029
local terms energy: -425.767984
where:
bonds (distance) C4'-P energy: -78.170
bonds (distance) P-C4' energy: -83.358
flat angles C4'-P-C4' energy: -87.377
flat angles P-C4'-P energy: -57.488
tors. eta vs tors. theta energy: -119.374
Dist. restrs. and SS energy: 4.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1184.532677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.532677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.724931 (E_RNA)
where:
Base-Base interactions energy: -782.201
where: short stacking energy: -306.949
Base-Backbone interact. energy: -1.114
local terms energy: -406.409660
where:
bonds (distance) C4'-P energy: -71.962
bonds (distance) P-C4' energy: -82.840
flat angles C4'-P-C4' energy: -87.787
flat angles P-C4'-P energy: -58.415
tors. eta vs tors. theta energy: -105.406
Dist. restrs. and SS energy: 5.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1149.333188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.333188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.792744 (E_RNA)
where:
Base-Base interactions energy: -792.832
where: short stacking energy: -297.318
Base-Backbone interact. energy: 3.017
local terms energy: -364.977301
where:
bonds (distance) C4'-P energy: -63.796
bonds (distance) P-C4' energy: -68.671
flat angles C4'-P-C4' energy: -85.368
flat angles P-C4'-P energy: -48.910
tors. eta vs tors. theta energy: -98.232
Dist. restrs. and SS energy: 5.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -991.840476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.840476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.264094 (E_RNA)
where:
Base-Base interactions energy: -656.728
where: short stacking energy: -283.701
Base-Backbone interact. energy: -0.720
local terms energy: -338.816146
where:
bonds (distance) C4'-P energy: -64.294
bonds (distance) P-C4' energy: -72.918
flat angles C4'-P-C4' energy: -63.971
flat angles P-C4'-P energy: -50.082
tors. eta vs tors. theta energy: -87.551
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: 6, replica: 2
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -917.911016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.911016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.934188 (E_RNA)
where:
Base-Base interactions energy: -599.297
where: short stacking energy: -253.518
Base-Backbone interact. energy: 1.683
local terms energy: -325.320251
where:
bonds (distance) C4'-P energy: -63.956
bonds (distance) P-C4' energy: -79.441
flat angles C4'-P-C4' energy: -68.604
flat angles P-C4'-P energy: -47.745
tors. eta vs tors. theta energy: -65.573
Dist. restrs. and SS energy: 5.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -839.596108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.596108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.895812 (E_RNA)
where:
Base-Base interactions energy: -536.840
where: short stacking energy: -219.273
Base-Backbone interact. energy: -1.034
local terms energy: -306.021412
where:
bonds (distance) C4'-P energy: -68.187
bonds (distance) P-C4' energy: -74.755
flat angles C4'-P-C4' energy: -67.228
flat angles P-C4'-P energy: -36.833
tors. eta vs tors. theta energy: -59.019
Dist. restrs. and SS energy: 4.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -854.299802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.299802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.850396 (E_RNA)
where:
Base-Base interactions energy: -543.454
where: short stacking energy: -208.058
Base-Backbone interact. energy: -1.050
local terms energy: -316.345971
where:
bonds (distance) C4'-P energy: -69.243
bonds (distance) P-C4' energy: -72.348
flat angles C4'-P-C4' energy: -68.655
flat angles P-C4'-P energy: -46.708
tors. eta vs tors. theta energy: -59.392
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: 9, replica: 6
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -794.260147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.260147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.737432 (E_RNA)
where:
Base-Base interactions energy: -496.266
where: short stacking energy: -195.683
Base-Backbone interact. energy: 0.078
local terms energy: -301.549019
where:
bonds (distance) C4'-P energy: -69.117
bonds (distance) P-C4' energy: -62.242
flat angles C4'-P-C4' energy: -80.640
flat angles P-C4'-P energy: -38.004
tors. eta vs tors. theta energy: -51.546
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: 10, replica: 10
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -686.189714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.189714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.677611 (E_RNA)
where:
Base-Base interactions energy: -441.866
where: short stacking energy: -168.007
Base-Backbone interact. energy: 0.456
local terms energy: -260.267389
where:
bonds (distance) C4'-P energy: -67.868
bonds (distance) P-C4' energy: -59.989
flat angles C4'-P-C4' energy: -58.095
flat angles P-C4'-P energy: -30.546
tors. eta vs tors. theta energy: -43.770
Dist. restrs. and SS energy: 15.488 (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: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1361.251601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.251601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.437255 (E_RNA)
where:
Base-Base interactions energy: -923.026
where: short stacking energy: -379.403
Base-Backbone interact. energy: 0.602
local terms energy: -443.012543
where:
bonds (distance) C4'-P energy: -83.811
bonds (distance) P-C4' energy: -86.883
flat angles C4'-P-C4' energy: -85.000
flat angles P-C4'-P energy: -66.069
tors. eta vs tors. theta energy: -121.249
Dist. restrs. and SS energy: 4.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1277.996088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.996088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.396104 (E_RNA)
where:
Base-Base interactions energy: -887.547
where: short stacking energy: -325.071
Base-Backbone interact. energy: -4.692
local terms energy: -392.157700
where:
bonds (distance) C4'-P energy: -66.201
bonds (distance) P-C4' energy: -76.814
flat angles C4'-P-C4' energy: -82.680
flat angles P-C4'-P energy: -54.804
tors. eta vs tors. theta energy: -111.659
Dist. restrs. and SS energy: 6.400 (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: 9
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1189.527846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.527846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.133403 (E_RNA)
where:
Base-Base interactions energy: -788.050
where: short stacking energy: -307.874
Base-Backbone interact. energy: 0.705
local terms energy: -406.788545
where:
bonds (distance) C4'-P energy: -82.703
bonds (distance) P-C4' energy: -76.592
flat angles C4'-P-C4' energy: -81.481
flat angles P-C4'-P energy: -57.331
tors. eta vs tors. theta energy: -108.680
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1168.671546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.671546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.846093 (E_RNA)
where:
Base-Base interactions energy: -782.342
where: short stacking energy: -318.444
Base-Backbone interact. energy: 0.400
local terms energy: -390.904138
where:
bonds (distance) C4'-P energy: -79.507
bonds (distance) P-C4' energy: -67.999
flat angles C4'-P-C4' energy: -87.068
flat angles P-C4'-P energy: -46.876
tors. eta vs tors. theta energy: -109.454
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -985.806040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.806040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.140526 (E_RNA)
where:
Base-Base interactions energy: -662.573
where: short stacking energy: -276.283
Base-Backbone interact. energy: -0.460
local terms energy: -327.107017
where:
bonds (distance) C4'-P energy: -52.598
bonds (distance) P-C4' energy: -74.366
flat angles C4'-P-C4' energy: -70.375
flat angles P-C4'-P energy: -41.709
tors. eta vs tors. theta energy: -88.059
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: 6, replica: 2
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -882.090319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.090319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.394882 (E_RNA)
where:
Base-Base interactions energy: -566.566
where: short stacking energy: -217.800
Base-Backbone interact. energy: 2.079
local terms energy: -320.908141
where:
bonds (distance) C4'-P energy: -59.855
bonds (distance) P-C4' energy: -61.604
flat angles C4'-P-C4' energy: -77.247
flat angles P-C4'-P energy: -56.172
tors. eta vs tors. theta energy: -66.030
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -862.800400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.800400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.358978 (E_RNA)
where:
Base-Base interactions energy: -558.844
where: short stacking energy: -234.271
Base-Backbone interact. energy: 0.974
local terms energy: -305.488662
where:
bonds (distance) C4'-P energy: -64.341
bonds (distance) P-C4' energy: -59.657
flat angles C4'-P-C4' energy: -66.875
flat angles P-C4'-P energy: -52.000
tors. eta vs tors. theta energy: -62.616
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -813.928340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.928340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.915791 (E_RNA)
where:
Base-Base interactions energy: -523.249
where: short stacking energy: -208.058
Base-Backbone interact. energy: -1.956
local terms energy: -295.711485
where:
bonds (distance) C4'-P energy: -66.297
bonds (distance) P-C4' energy: -69.555
flat angles C4'-P-C4' energy: -51.669
flat angles P-C4'-P energy: -47.269
tors. eta vs tors. theta energy: -60.922
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: 9, replica: 6
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -770.645914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.645914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.798438 (E_RNA)
where:
Base-Base interactions energy: -482.108
where: short stacking energy: -198.246
Base-Backbone interact. energy: 5.417
local terms energy: -300.108240
where:
bonds (distance) C4'-P energy: -74.315
bonds (distance) P-C4' energy: -65.430
flat angles C4'-P-C4' energy: -75.698
flat angles P-C4'-P energy: -28.289
tors. eta vs tors. theta energy: -56.376
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: 10
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -677.661162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.661162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.592167 (E_RNA)
where:
Base-Base interactions energy: -434.406
where: short stacking energy: -178.804
Base-Backbone interact. energy: -1.519
local terms energy: -248.666857
where:
bonds (distance) C4'-P energy: -54.012
bonds (distance) P-C4' energy: -52.491
flat angles C4'-P-C4' energy: -55.052
flat angles P-C4'-P energy: -38.872
tors. eta vs tors. theta energy: -48.240
Dist. restrs. and SS energy: 6.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1306.963759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.963759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.779817 (E_RNA)
where:
Base-Base interactions energy: -905.245
where: short stacking energy: -366.846
Base-Backbone interact. energy: 2.098
local terms energy: -407.633030
where:
bonds (distance) C4'-P energy: -65.577
bonds (distance) P-C4' energy: -72.994
flat angles C4'-P-C4' energy: -77.463
flat angles P-C4'-P energy: -61.388
tors. eta vs tors. theta energy: -130.212
Dist. restrs. and SS energy: 3.816 (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: 3
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1272.680182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.680182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.747227 (E_RNA)
where:
Base-Base interactions energy: -870.952
where: short stacking energy: -327.092
Base-Backbone interact. energy: -5.499
local terms energy: -402.296744
where:
bonds (distance) C4'-P energy: -79.764
bonds (distance) P-C4' energy: -68.547
flat angles C4'-P-C4' energy: -77.296
flat angles P-C4'-P energy: -63.972
tors. eta vs tors. theta energy: -112.718
Dist. restrs. and SS energy: 6.067 (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: 9
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1212.637815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.637815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.463138 (E_RNA)
where:
Base-Base interactions energy: -806.394
where: short stacking energy: -348.966
Base-Backbone interact. energy: -1.617
local terms energy: -409.452313
where:
bonds (distance) C4'-P energy: -66.285
bonds (distance) P-C4' energy: -87.909
flat angles C4'-P-C4' energy: -90.264
flat angles P-C4'-P energy: -48.829
tors. eta vs tors. theta energy: -116.165
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1146.712856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.712856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.254142 (E_RNA)
where:
Base-Base interactions energy: -769.072
where: short stacking energy: -306.158
Base-Backbone interact. energy: 0.018
local terms energy: -382.199649
where:
bonds (distance) C4'-P energy: -70.508
bonds (distance) P-C4' energy: -70.916
flat angles C4'-P-C4' energy: -81.748
flat angles P-C4'-P energy: -45.455
tors. eta vs tors. theta energy: -113.573
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1012.426709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.426709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.601944 (E_RNA)
where:
Base-Base interactions energy: -668.231
where: short stacking energy: -282.346
Base-Backbone interact. energy: -0.232
local terms energy: -350.138990
where:
bonds (distance) C4'-P energy: -62.396
bonds (distance) P-C4' energy: -71.954
flat angles C4'-P-C4' energy: -84.453
flat angles P-C4'-P energy: -47.736
tors. eta vs tors. theta energy: -83.601
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: 6, replica: 2
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -945.312707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.312707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.152625 (E_RNA)
where:
Base-Base interactions energy: -602.367
where: short stacking energy: -258.378
Base-Backbone interact. energy: 2.034
local terms energy: -349.819870
where:
bonds (distance) C4'-P energy: -57.524
bonds (distance) P-C4' energy: -77.078
flat angles C4'-P-C4' energy: -84.000
flat angles P-C4'-P energy: -46.771
tors. eta vs tors. theta energy: -84.447
Dist. restrs. and SS energy: 4.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -897.254654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.254654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.558645 (E_RNA)
where:
Base-Base interactions energy: -561.812
where: short stacking energy: -234.609
Base-Backbone interact. energy: -0.974
local terms energy: -337.772608
where:
bonds (distance) C4'-P energy: -68.604
bonds (distance) P-C4' energy: -68.196
flat angles C4'-P-C4' energy: -78.078
flat angles P-C4'-P energy: -44.876
tors. eta vs tors. theta energy: -78.019
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -823.410919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.410919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.971449 (E_RNA)
where:
Base-Base interactions energy: -517.636
where: short stacking energy: -211.004
Base-Backbone interact. energy: -1.238
local terms energy: -309.097013
where:
bonds (distance) C4'-P energy: -72.876
bonds (distance) P-C4' energy: -69.210
flat angles C4'-P-C4' energy: -55.426
flat angles P-C4'-P energy: -51.763
tors. eta vs tors. theta energy: -59.821
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: 8
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -815.487733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.487733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.087725 (E_RNA)
where:
Base-Base interactions energy: -518.074
where: short stacking energy: -186.784
Base-Backbone interact. energy: 3.230
local terms energy: -306.243812
where:
bonds (distance) C4'-P energy: -66.044
bonds (distance) P-C4' energy: -73.639
flat angles C4'-P-C4' energy: -55.261
flat angles P-C4'-P energy: -48.820
tors. eta vs tors. theta energy: -62.480
Dist. restrs. and SS energy: 5.600 (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: 10
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -690.812843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.812843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.262948 (E_RNA)
where:
Base-Base interactions energy: -437.401
where: short stacking energy: -169.334
Base-Backbone interact. energy: 0.490
local terms energy: -263.352796
where:
bonds (distance) C4'-P energy: -56.752
bonds (distance) P-C4' energy: -69.266
flat angles C4'-P-C4' energy: -55.515
flat angles P-C4'-P energy: -42.453
tors. eta vs tors. theta energy: -39.367
Dist. restrs. and SS energy: 9.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1308.002099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.002099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.889742 (E_RNA)
where:
Base-Base interactions energy: -898.233
where: short stacking energy: -374.779
Base-Backbone interact. energy: -0.957
local terms energy: -412.700009
where:
bonds (distance) C4'-P energy: -81.076
bonds (distance) P-C4' energy: -74.054
flat angles C4'-P-C4' energy: -81.793
flat angles P-C4'-P energy: -52.035
tors. eta vs tors. theta energy: -123.741
Dist. restrs. and SS energy: 3.888 (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: 3
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1279.836664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.836664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.980881 (E_RNA)
where:
Base-Base interactions energy: -871.707
where: short stacking energy: -340.510
Base-Backbone interact. energy: -2.353
local terms energy: -410.920154
where:
bonds (distance) C4'-P energy: -82.230
bonds (distance) P-C4' energy: -86.817
flat angles C4'-P-C4' energy: -80.340
flat angles P-C4'-P energy: -50.883
tors. eta vs tors. theta energy: -110.649
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: 3, replica: 9
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1212.764265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.764265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.373225 (E_RNA)
where:
Base-Base interactions energy: -817.716
where: short stacking energy: -348.905
Base-Backbone interact. energy: -0.633
local terms energy: -400.024577
where:
bonds (distance) C4'-P energy: -82.646
bonds (distance) P-C4' energy: -79.314
flat angles C4'-P-C4' energy: -76.143
flat angles P-C4'-P energy: -50.254
tors. eta vs tors. theta energy: -111.668
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1132.318493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.795002 (E_RNA)
where:
Base-Base interactions energy: -749.585
where: short stacking energy: -302.768
Base-Backbone interact. energy: 3.544
local terms energy: -390.754359
where:
bonds (distance) C4'-P energy: -74.665
bonds (distance) P-C4' energy: -73.953
flat angles C4'-P-C4' energy: -77.145
flat angles P-C4'-P energy: -62.465
tors. eta vs tors. theta energy: -102.526
Dist. restrs. and SS energy: 4.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -979.412610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.412610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.775087 (E_RNA)
where:
Base-Base interactions energy: -625.860
where: short stacking energy: -265.840
Base-Backbone interact. energy: -0.874
local terms energy: -356.041507
where:
bonds (distance) C4'-P energy: -77.470
bonds (distance) P-C4' energy: -66.190
flat angles C4'-P-C4' energy: -78.773
flat angles P-C4'-P energy: -42.750
tors. eta vs tors. theta energy: -90.859
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -903.457963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.457963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.208779 (E_RNA)
where:
Base-Base interactions energy: -577.193
where: short stacking energy: -241.306
Base-Backbone interact. energy: -2.260
local terms energy: -328.756048
where:
bonds (distance) C4'-P energy: -67.191
bonds (distance) P-C4' energy: -65.436
flat angles C4'-P-C4' energy: -77.974
flat angles P-C4'-P energy: -39.285
tors. eta vs tors. theta energy: -78.870
Dist. restrs. and SS energy: 4.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -858.318873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.318873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.359658 (E_RNA)
where:
Base-Base interactions energy: -538.436
where: short stacking energy: -204.338
Base-Backbone interact. energy: -0.688
local terms energy: -324.235364
where:
bonds (distance) C4'-P energy: -67.357
bonds (distance) P-C4' energy: -68.068
flat angles C4'-P-C4' energy: -75.171
flat angles P-C4'-P energy: -47.160
tors. eta vs tors. theta energy: -66.480
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: 8, replica: 6
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -833.349804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.349804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.158690 (E_RNA)
where:
Base-Base interactions energy: -530.722
where: short stacking energy: -206.623
Base-Backbone interact. energy: 0.271
local terms energy: -308.707362
where:
bonds (distance) C4'-P energy: -63.993
bonds (distance) P-C4' energy: -64.206
flat angles C4'-P-C4' energy: -67.006
flat angles P-C4'-P energy: -39.294
tors. eta vs tors. theta energy: -74.208
Dist. restrs. and SS energy: 5.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -787.948188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.948188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.346275 (E_RNA)
where:
Base-Base interactions energy: -523.852
where: short stacking energy: -201.390
Base-Backbone interact. energy: 0.896
local terms energy: -269.390589
where:
bonds (distance) C4'-P energy: -67.087
bonds (distance) P-C4' energy: -52.971
flat angles C4'-P-C4' energy: -52.321
flat angles P-C4'-P energy: -41.748
tors. eta vs tors. theta energy: -55.264
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -707.068825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.068825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.448934 (E_RNA)
where:
Base-Base interactions energy: -445.487
where: short stacking energy: -175.109
Base-Backbone interact. energy: 0.962
local terms energy: -271.923885
where:
bonds (distance) C4'-P energy: -65.566
bonds (distance) P-C4' energy: -57.648
flat angles C4'-P-C4' energy: -63.189
flat angles P-C4'-P energy: -33.724
tors. eta vs tors. theta energy: -51.796
Dist. restrs. and SS energy: 9.380 (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: 4
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1306.443662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.443662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.818401 (E_RNA)
where:
Base-Base interactions energy: -893.363
where: short stacking energy: -341.654
Base-Backbone interact. energy: -0.524
local terms energy: -416.932021
where:
bonds (distance) C4'-P energy: -74.824
bonds (distance) P-C4' energy: -82.038
flat angles C4'-P-C4' energy: -82.360
flat angles P-C4'-P energy: -56.525
tors. eta vs tors. theta energy: -121.185
Dist. restrs. and SS energy: 4.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1264.965321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.965321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.590545 (E_RNA)
where:
Base-Base interactions energy: -870.315
where: short stacking energy: -333.512
Base-Backbone interact. energy: -1.832
local terms energy: -398.442772
where:
bonds (distance) C4'-P energy: -66.680
bonds (distance) P-C4' energy: -77.955
flat angles C4'-P-C4' energy: -83.676
flat angles P-C4'-P energy: -58.085
tors. eta vs tors. theta energy: -112.048
Dist. restrs. and SS energy: 5.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1201.687965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.687965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.507530 (E_RNA)
where:
Base-Base interactions energy: -801.110
where: short stacking energy: -326.267
Base-Backbone interact. energy: -0.174
local terms energy: -405.223772
where:
bonds (distance) C4'-P energy: -78.302
bonds (distance) P-C4' energy: -69.480
flat angles C4'-P-C4' energy: -90.044
flat angles P-C4'-P energy: -62.209
tors. eta vs tors. theta energy: -105.188
Dist. restrs. and SS energy: 4.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1129.698541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.698541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.538001 (E_RNA)
where:
Base-Base interactions energy: -758.773
where: short stacking energy: -302.775
Base-Backbone interact. energy: -1.107
local terms energy: -373.657912
where:
bonds (distance) C4'-P energy: -63.347
bonds (distance) P-C4' energy: -73.714
flat angles C4'-P-C4' energy: -80.389
flat angles P-C4'-P energy: -52.278
tors. eta vs tors. theta energy: -103.930
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: 5, replica: 5
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1037.559794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.559794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.501819 (E_RNA)
where:
Base-Base interactions energy: -673.308
where: short stacking energy: -255.031
Base-Backbone interact. energy: 0.710
local terms energy: -368.903603
where:
bonds (distance) C4'-P energy: -70.853
bonds (distance) P-C4' energy: -85.420
flat angles C4'-P-C4' energy: -79.053
flat angles P-C4'-P energy: -52.858
tors. eta vs tors. theta energy: -80.719
Dist. restrs. and SS energy: 3.942 (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: 1
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -895.251799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.251799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.165423 (E_RNA)
where:
Base-Base interactions energy: -581.331
where: short stacking energy: -223.490
Base-Backbone interact. energy: 1.778
local terms energy: -320.612956
where:
bonds (distance) C4'-P energy: -67.165
bonds (distance) P-C4' energy: -65.746
flat angles C4'-P-C4' energy: -72.452
flat angles P-C4'-P energy: -53.863
tors. eta vs tors. theta energy: -61.387
Dist. restrs. and SS energy: 4.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -880.021624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.021624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.274479 (E_RNA)
where:
Base-Base interactions energy: -539.979
where: short stacking energy: -240.699
Base-Backbone interact. energy: -1.239
local terms energy: -344.057001
where:
bonds (distance) C4'-P energy: -67.973
bonds (distance) P-C4' energy: -80.455
flat angles C4'-P-C4' energy: -78.916
flat angles P-C4'-P energy: -40.484
tors. eta vs tors. theta energy: -76.229
Dist. restrs. and SS energy: 5.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -845.359411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.359411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.049405 (E_RNA)
where:
Base-Base interactions energy: -539.270
where: short stacking energy: -224.001
Base-Backbone interact. energy: -1.874
local terms energy: -308.905736
where:
bonds (distance) C4'-P energy: -59.497
bonds (distance) P-C4' energy: -70.273
flat angles C4'-P-C4' energy: -68.138
flat angles P-C4'-P energy: -47.564
tors. eta vs tors. theta energy: -63.433
Dist. restrs. and SS energy: 4.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -792.934580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.934580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.943867 (E_RNA)
where:
Base-Base interactions energy: -514.240
where: short stacking energy: -213.687
Base-Backbone interact. energy: -0.918
local terms energy: -282.785856
where:
bonds (distance) C4'-P energy: -55.272
bonds (distance) P-C4' energy: -61.820
flat angles C4'-P-C4' energy: -69.907
flat angles P-C4'-P energy: -40.400
tors. eta vs tors. theta energy: -55.387
Dist. restrs. and SS energy: 5.009 (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: 10
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -724.674163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.674163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.945696 (E_RNA)
where:
Base-Base interactions energy: -471.996
where: short stacking energy: -208.933
Base-Backbone interact. energy: 0.590
local terms energy: -263.540438
where:
bonds (distance) C4'-P energy: -55.254
bonds (distance) P-C4' energy: -63.827
flat angles C4'-P-C4' energy: -52.463
flat angles P-C4'-P energy: -39.426
tors. eta vs tors. theta energy: -52.570
Dist. restrs. and SS energy: 10.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1320.181233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.181233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.940843 (E_RNA)
where:
Base-Base interactions energy: -908.416
where: short stacking energy: -378.594
Base-Backbone interact. energy: -2.133
local terms energy: -413.391852
where:
bonds (distance) C4'-P energy: -68.437
bonds (distance) P-C4' energy: -80.867
flat angles C4'-P-C4' energy: -87.479
flat angles P-C4'-P energy: -51.063
tors. eta vs tors. theta energy: -125.546
Dist. restrs. and SS energy: 3.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1276.046250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.046250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.165690 (E_RNA)
where:
Base-Base interactions energy: -865.322
where: short stacking energy: -303.258
Base-Backbone interact. energy: -2.601
local terms energy: -413.242447
where:
bonds (distance) C4'-P energy: -75.998
bonds (distance) P-C4' energy: -85.128
flat angles C4'-P-C4' energy: -90.434
flat angles P-C4'-P energy: -51.447
tors. eta vs tors. theta energy: -110.234
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: 3, replica: 9
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1217.841333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.841333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.974747 (E_RNA)
where:
Base-Base interactions energy: -823.006
where: short stacking energy: -339.925
Base-Backbone interact. energy: 0.039
local terms energy: -400.007477
where:
bonds (distance) C4'-P energy: -66.886
bonds (distance) P-C4' energy: -73.574
flat angles C4'-P-C4' energy: -83.428
flat angles P-C4'-P energy: -65.187
tors. eta vs tors. theta energy: -110.932
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1148.101311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.101311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.676397 (E_RNA)
where:
Base-Base interactions energy: -763.267
where: short stacking energy: -290.781
Base-Backbone interact. energy: -2.228
local terms energy: -387.181099
where:
bonds (distance) C4'-P energy: -73.328
bonds (distance) P-C4' energy: -76.577
flat angles C4'-P-C4' energy: -76.308
flat angles P-C4'-P energy: -61.600
tors. eta vs tors. theta energy: -99.368
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1003.712548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.712548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.200948 (E_RNA)
where:
Base-Base interactions energy: -653.269
where: short stacking energy: -248.305
Base-Backbone interact. energy: -1.618
local terms energy: -353.313883
where:
bonds (distance) C4'-P energy: -67.832
bonds (distance) P-C4' energy: -81.588
flat angles C4'-P-C4' energy: -76.008
flat angles P-C4'-P energy: -42.388
tors. eta vs tors. theta energy: -85.497
Dist. restrs. and SS energy: 4.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -902.002984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.002984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.550770 (E_RNA)
where:
Base-Base interactions energy: -597.028
where: short stacking energy: -255.251
Base-Backbone interact. energy: -0.346
local terms energy: -309.175993
where:
bonds (distance) C4'-P energy: -71.973
bonds (distance) P-C4' energy: -59.468
flat angles C4'-P-C4' energy: -66.718
flat angles P-C4'-P energy: -43.748
tors. eta vs tors. theta energy: -67.269
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -856.088807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.088807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.237081 (E_RNA)
where:
Base-Base interactions energy: -543.861
where: short stacking energy: -225.202
Base-Backbone interact. energy: 0.612
local terms energy: -316.988044
where:
bonds (distance) C4'-P energy: -69.714
bonds (distance) P-C4' energy: -82.317
flat angles C4'-P-C4' energy: -72.016
flat angles P-C4'-P energy: -33.082
tors. eta vs tors. theta energy: -59.858
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -820.551337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.551337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.629347 (E_RNA)
where:
Base-Base interactions energy: -523.538
where: short stacking energy: -211.948
Base-Backbone interact. energy: -1.064
local terms energy: -303.027901
where:
bonds (distance) C4'-P energy: -65.674
bonds (distance) P-C4' energy: -65.561
flat angles C4'-P-C4' energy: -70.376
flat angles P-C4'-P energy: -40.995
tors. eta vs tors. theta energy: -60.422
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: 9, replica: 6
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -782.025982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.025982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.651310 (E_RNA)
where:
Base-Base interactions energy: -526.505
where: short stacking energy: -203.583
Base-Backbone interact. energy: -0.360
local terms energy: -260.786486
where:
bonds (distance) C4'-P energy: -67.252
bonds (distance) P-C4' energy: -55.700
flat angles C4'-P-C4' energy: -61.143
flat angles P-C4'-P energy: -36.256
tors. eta vs tors. theta energy: -40.435
Dist. restrs. and SS energy: 5.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -721.273178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.273178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.922647 (E_RNA)
where:
Base-Base interactions energy: -455.120
where: short stacking energy: -176.981
Base-Backbone interact. energy: 3.409
local terms energy: -281.211633
where:
bonds (distance) C4'-P energy: -71.811
bonds (distance) P-C4' energy: -63.251
flat angles C4'-P-C4' energy: -58.780
flat angles P-C4'-P energy: -41.260
tors. eta vs tors. theta energy: -46.110
Dist. restrs. and SS energy: 11.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1318.417239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.417239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.948670 (E_RNA)
where:
Base-Base interactions energy: -884.760
where: short stacking energy: -361.709
Base-Backbone interact. energy: -1.026
local terms energy: -437.163006
where:
bonds (distance) C4'-P energy: -86.777
bonds (distance) P-C4' energy: -83.338
flat angles C4'-P-C4' energy: -88.199
flat angles P-C4'-P energy: -50.807
tors. eta vs tors. theta energy: -128.042
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1219.553347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.553347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.252232 (E_RNA)
where:
Base-Base interactions energy: -837.855
where: short stacking energy: -362.865
Base-Backbone interact. energy: -1.037
local terms energy: -384.360409
where:
bonds (distance) C4'-P energy: -71.983
bonds (distance) P-C4' energy: -61.634
flat angles C4'-P-C4' energy: -86.282
flat angles P-C4'-P energy: -44.308
tors. eta vs tors. theta energy: -120.153
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: 3, replica: 3
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1214.682434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.682434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.593977 (E_RNA)
where:
Base-Base interactions energy: -843.685
where: short stacking energy: -295.323
Base-Backbone interact. energy: 2.171
local terms energy: -377.079974
where:
bonds (distance) C4'-P energy: -78.850
bonds (distance) P-C4' energy: -65.183
flat angles C4'-P-C4' energy: -86.734
flat angles P-C4'-P energy: -48.071
tors. eta vs tors. theta energy: -98.242
Dist. restrs. and SS energy: 3.912 (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: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1150.936305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.936305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.684045 (E_RNA)
where:
Base-Base interactions energy: -795.932
where: short stacking energy: -325.444
Base-Backbone interact. energy: -1.389
local terms energy: -357.362239
where:
bonds (distance) C4'-P energy: -48.553
bonds (distance) P-C4' energy: -81.442
flat angles C4'-P-C4' energy: -69.295
flat angles P-C4'-P energy: -50.393
tors. eta vs tors. theta energy: -107.679
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: 5, replica: 5
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1008.861847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.861847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.838414 (E_RNA)
where:
Base-Base interactions energy: -639.804
where: short stacking energy: -266.561
Base-Backbone interact. energy: -1.670
local terms energy: -374.364100
where:
bonds (distance) C4'-P energy: -62.535
bonds (distance) P-C4' energy: -77.182
flat angles C4'-P-C4' energy: -88.159
flat angles P-C4'-P energy: -57.613
tors. eta vs tors. theta energy: -88.875
Dist. restrs. and SS energy: 6.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -890.614454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.614454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.647642 (E_RNA)
where:
Base-Base interactions energy: -581.748
where: short stacking energy: -239.868
Base-Backbone interact. energy: 1.771
local terms energy: -314.670579
where:
bonds (distance) C4'-P energy: -58.101
bonds (distance) P-C4' energy: -69.967
flat angles C4'-P-C4' energy: -75.917
flat angles P-C4'-P energy: -48.470
tors. eta vs tors. theta energy: -62.216
Dist. restrs. and SS energy: 4.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -867.117304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.117304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.213096 (E_RNA)
where:
Base-Base interactions energy: -545.486
where: short stacking energy: -201.114
Base-Backbone interact. energy: -2.285
local terms energy: -324.442353
where:
bonds (distance) C4'-P energy: -72.122
bonds (distance) P-C4' energy: -78.926
flat angles C4'-P-C4' energy: -63.250
flat angles P-C4'-P energy: -55.345
tors. eta vs tors. theta energy: -54.799
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -831.486048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.486048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.757587 (E_RNA)
where:
Base-Base interactions energy: -526.883
where: short stacking energy: -217.988
Base-Backbone interact. energy: -2.740
local terms energy: -306.134248
where:
bonds (distance) C4'-P energy: -49.867
bonds (distance) P-C4' energy: -68.393
flat angles C4'-P-C4' energy: -73.144
flat angles P-C4'-P energy: -47.232
tors. eta vs tors. theta energy: -67.498
Dist. restrs. and SS energy: 4.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -789.448322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.448322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.255863 (E_RNA)
where:
Base-Base interactions energy: -524.306
where: short stacking energy: -211.965
Base-Backbone interact. energy: 1.742
local terms energy: -270.691976
where:
bonds (distance) C4'-P energy: -65.266
bonds (distance) P-C4' energy: -45.842
flat angles C4'-P-C4' energy: -71.159
flat angles P-C4'-P energy: -33.358
tors. eta vs tors. theta energy: -55.067
Dist. restrs. and SS energy: 3.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -645.110417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.110417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.211689 (E_RNA)
where:
Base-Base interactions energy: -401.243
where: short stacking energy: -153.183
Base-Backbone interact. energy: 0.182
local terms energy: -255.150880
where:
bonds (distance) C4'-P energy: -59.363
bonds (distance) P-C4' energy: -64.062
flat angles C4'-P-C4' energy: -54.196
flat angles P-C4'-P energy: -44.558
tors. eta vs tors. theta energy: -32.972
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: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1328.042391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.042391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.626480 (E_RNA)
where:
Base-Base interactions energy: -904.106
where: short stacking energy: -362.398
Base-Backbone interact. energy: -1.297
local terms energy: -426.222803
where:
bonds (distance) C4'-P energy: -70.294
bonds (distance) P-C4' energy: -86.190
flat angles C4'-P-C4' energy: -81.770
flat angles P-C4'-P energy: -60.683
tors. eta vs tors. theta energy: -127.286
Dist. restrs. and SS energy: 3.584 (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: 9
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1232.325835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.325835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.511189 (E_RNA)
where:
Base-Base interactions energy: -835.117
where: short stacking energy: -368.743
Base-Backbone interact. energy: 0.712
local terms energy: -402.106359
where:
bonds (distance) C4'-P energy: -78.642
bonds (distance) P-C4' energy: -62.619
flat angles C4'-P-C4' energy: -81.183
flat angles P-C4'-P energy: -54.826
tors. eta vs tors. theta energy: -124.837
Dist. restrs. and SS energy: 4.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1223.697355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.697355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.512532 (E_RNA)
where:
Base-Base interactions energy: -830.872
where: short stacking energy: -300.587
Base-Backbone interact. energy: -1.529
local terms energy: -396.111977
where:
bonds (distance) C4'-P energy: -73.226
bonds (distance) P-C4' energy: -75.634
flat angles C4'-P-C4' energy: -86.859
flat angles P-C4'-P energy: -59.562
tors. eta vs tors. theta energy: -100.830
Dist. restrs. and SS energy: 4.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1137.029549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.029549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.660655 (E_RNA)
where:
Base-Base interactions energy: -758.443
where: short stacking energy: -289.406
Base-Backbone interact. energy: -3.416
local terms energy: -379.801599
where:
bonds (distance) C4'-P energy: -70.123
bonds (distance) P-C4' energy: -73.259
flat angles C4'-P-C4' energy: -75.877
flat angles P-C4'-P energy: -50.322
tors. eta vs tors. theta energy: -110.221
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1007.527022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.527022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.372898 (E_RNA)
where:
Base-Base interactions energy: -649.083
where: short stacking energy: -280.655
Base-Backbone interact. energy: 0.693
local terms energy: -363.982917
where:
bonds (distance) C4'-P energy: -76.382
bonds (distance) P-C4' energy: -61.901
flat angles C4'-P-C4' energy: -85.418
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -96.920
Dist. restrs. and SS energy: 4.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -898.535633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.535633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.609436 (E_RNA)
where:
Base-Base interactions energy: -594.582
where: short stacking energy: -234.820
Base-Backbone interact. energy: 0.753
local terms energy: -312.780776
where:
bonds (distance) C4'-P energy: -57.436
bonds (distance) P-C4' energy: -64.431
flat angles C4'-P-C4' energy: -69.770
flat angles P-C4'-P energy: -53.442
tors. eta vs tors. theta energy: -67.702
Dist. restrs. and SS energy: 8.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -893.591495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.591495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.265446 (E_RNA)
where:
Base-Base interactions energy: -585.957
where: short stacking energy: -256.796
Base-Backbone interact. energy: 1.802
local terms energy: -314.111000
where:
bonds (distance) C4'-P energy: -68.831
bonds (distance) P-C4' energy: -68.882
flat angles C4'-P-C4' energy: -78.657
flat angles P-C4'-P energy: -34.719
tors. eta vs tors. theta energy: -63.022
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: 8, replica: 6
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -820.756293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.756293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.157697 (E_RNA)
where:
Base-Base interactions energy: -536.413
where: short stacking energy: -223.153
Base-Backbone interact. energy: -1.546
local terms energy: -288.198972
where:
bonds (distance) C4'-P energy: -51.896
bonds (distance) P-C4' energy: -65.474
flat angles C4'-P-C4' energy: -70.368
flat angles P-C4'-P energy: -37.027
tors. eta vs tors. theta energy: -63.435
Dist. restrs. and SS energy: 5.401 (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: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -813.062652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.062652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.627666 (E_RNA)
where:
Base-Base interactions energy: -536.823
where: short stacking energy: -201.640
Base-Backbone interact. energy: -0.906
local terms energy: -280.898932
where:
bonds (distance) C4'-P energy: -55.756
bonds (distance) P-C4' energy: -64.750
flat angles C4'-P-C4' energy: -66.519
flat angles P-C4'-P energy: -43.152
tors. eta vs tors. theta energy: -50.722
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: 10, replica: 10
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -613.097210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.097210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.240268 (E_RNA)
where:
Base-Base interactions energy: -383.674
where: short stacking energy: -163.995
Base-Backbone interact. energy: -1.482
local terms energy: -241.084288
where:
bonds (distance) C4'-P energy: -49.355
bonds (distance) P-C4' energy: -69.976
flat angles C4'-P-C4' energy: -50.433
flat angles P-C4'-P energy: -30.724
tors. eta vs tors. theta energy: -40.596
Dist. restrs. and SS energy: 13.143 (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: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1321.120954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.120954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.467910 (E_RNA)
where:
Base-Base interactions energy: -888.437
where: short stacking energy: -361.545
Base-Backbone interact. energy: 0.533
local terms energy: -437.564050
where:
bonds (distance) C4'-P energy: -86.716
bonds (distance) P-C4' energy: -76.483
flat angles C4'-P-C4' energy: -89.272
flat angles P-C4'-P energy: -62.381
tors. eta vs tors. theta energy: -122.711
Dist. restrs. and SS energy: 4.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1213.044571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.044571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.813770 (E_RNA)
where:
Base-Base interactions energy: -795.426
where: short stacking energy: -338.789
Base-Backbone interact. energy: -2.040
local terms energy: -421.348379
where:
bonds (distance) C4'-P energy: -78.142
bonds (distance) P-C4' energy: -81.826
flat angles C4'-P-C4' energy: -89.820
flat angles P-C4'-P energy: -54.074
tors. eta vs tors. theta energy: -117.486
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1241.188471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.188471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.757069 (E_RNA)
where:
Base-Base interactions energy: -854.684
where: short stacking energy: -310.188
Base-Backbone interact. energy: -3.805
local terms energy: -390.267950
where:
bonds (distance) C4'-P energy: -81.160
bonds (distance) P-C4' energy: -71.845
flat angles C4'-P-C4' energy: -75.326
flat angles P-C4'-P energy: -54.123
tors. eta vs tors. theta energy: -107.814
Dist. restrs. and SS energy: 7.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1143.079806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.079806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.573759 (E_RNA)
where:
Base-Base interactions energy: -769.022
where: short stacking energy: -301.520
Base-Backbone interact. energy: -2.465
local terms energy: -376.087373
where:
bonds (distance) C4'-P energy: -65.513
bonds (distance) P-C4' energy: -78.197
flat angles C4'-P-C4' energy: -74.785
flat angles P-C4'-P energy: -57.701
tors. eta vs tors. theta energy: -99.891
Dist. restrs. and SS energy: 4.494 (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: 5
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1023.009602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.009602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.697023 (E_RNA)
where:
Base-Base interactions energy: -674.757
where: short stacking energy: -284.891
Base-Backbone interact. energy: -0.120
local terms energy: -353.820484
where:
bonds (distance) C4'-P energy: -75.382
bonds (distance) P-C4' energy: -68.834
flat angles C4'-P-C4' energy: -79.706
flat angles P-C4'-P energy: -46.515
tors. eta vs tors. theta energy: -83.383
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -891.201041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.201041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.822387 (E_RNA)
where:
Base-Base interactions energy: -562.555
where: short stacking energy: -249.735
Base-Backbone interact. energy: -1.834
local terms energy: -331.433298
where:
bonds (distance) C4'-P energy: -67.435
bonds (distance) P-C4' energy: -72.120
flat angles C4'-P-C4' energy: -83.308
flat angles P-C4'-P energy: -38.621
tors. eta vs tors. theta energy: -69.950
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -883.116944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.116944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.937887 (E_RNA)
where:
Base-Base interactions energy: -551.471
where: short stacking energy: -233.412
Base-Backbone interact. energy: 1.264
local terms energy: -341.730340
where:
bonds (distance) C4'-P energy: -63.956
bonds (distance) P-C4' energy: -68.405
flat angles C4'-P-C4' energy: -77.911
flat angles P-C4'-P energy: -60.255
tors. eta vs tors. theta energy: -71.203
Dist. restrs. and SS energy: 8.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -829.901166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.901166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.376967 (E_RNA)
where:
Base-Base interactions energy: -543.878
where: short stacking energy: -228.009
Base-Backbone interact. energy: -1.476
local terms energy: -290.022879
where:
bonds (distance) C4'-P energy: -44.216
bonds (distance) P-C4' energy: -74.680
flat angles C4'-P-C4' energy: -69.986
flat angles P-C4'-P energy: -40.487
tors. eta vs tors. theta energy: -60.655
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -869.598732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.598732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.512144 (E_RNA)
where:
Base-Base interactions energy: -549.402
where: short stacking energy: -234.513
Base-Backbone interact. energy: -1.088
local terms energy: -325.022211
where:
bonds (distance) C4'-P energy: -66.172
bonds (distance) P-C4' energy: -70.700
flat angles C4'-P-C4' energy: -55.594
flat angles P-C4'-P energy: -56.250
tors. eta vs tors. theta energy: -76.306
Dist. restrs. and SS energy: 5.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -659.047632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.047632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.934232 (E_RNA)
where:
Base-Base interactions energy: -440.548
where: short stacking energy: -182.804
Base-Backbone interact. energy: 7.370
local terms energy: -235.757008
where:
bonds (distance) C4'-P energy: -53.098
bonds (distance) P-C4' energy: -52.767
flat angles C4'-P-C4' energy: -55.386
flat angles P-C4'-P energy: -34.441
tors. eta vs tors. theta energy: -40.065
Dist. restrs. and SS energy: 9.887 (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: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1333.047798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.047798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.677011 (E_RNA)
where:
Base-Base interactions energy: -910.983
where: short stacking energy: -360.656
Base-Backbone interact. energy: -0.890
local terms energy: -424.803537
where:
bonds (distance) C4'-P energy: -70.672
bonds (distance) P-C4' energy: -72.285
flat angles C4'-P-C4' energy: -95.001
flat angles P-C4'-P energy: -65.844
tors. eta vs tors. theta energy: -121.002
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1230.152931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.152931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.921573 (E_RNA)
where:
Base-Base interactions energy: -835.477
where: short stacking energy: -333.458
Base-Backbone interact. energy: -1.218
local terms energy: -400.226789
where:
bonds (distance) C4'-P energy: -77.353
bonds (distance) P-C4' energy: -71.599
flat angles C4'-P-C4' energy: -80.682
flat angles P-C4'-P energy: -60.363
tors. eta vs tors. theta energy: -110.229
Dist. restrs. and SS energy: 6.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1241.732409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.732409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.873080 (E_RNA)
where:
Base-Base interactions energy: -852.279
where: short stacking energy: -331.358
Base-Backbone interact. energy: -3.197
local terms energy: -391.396381
where:
bonds (distance) C4'-P energy: -64.760
bonds (distance) P-C4' energy: -69.512
flat angles C4'-P-C4' energy: -90.003
flat angles P-C4'-P energy: -52.727
tors. eta vs tors. theta energy: -114.394
Dist. restrs. and SS energy: 5.141 (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: 7
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1084.990773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.990773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.932665 (E_RNA)
where:
Base-Base interactions energy: -732.559
where: short stacking energy: -251.268
Base-Backbone interact. energy: -0.798
local terms energy: -359.575709
where:
bonds (distance) C4'-P energy: -69.555
bonds (distance) P-C4' energy: -71.041
flat angles C4'-P-C4' energy: -83.913
flat angles P-C4'-P energy: -54.010
tors. eta vs tors. theta energy: -81.057
Dist. restrs. and SS energy: 7.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1033.021444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.021444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.089642 (E_RNA)
where:
Base-Base interactions energy: -681.569
where: short stacking energy: -263.811
Base-Backbone interact. energy: -2.064
local terms energy: -353.457267
where:
bonds (distance) C4'-P energy: -64.258
bonds (distance) P-C4' energy: -73.377
flat angles C4'-P-C4' energy: -69.152
flat angles P-C4'-P energy: -58.725
tors. eta vs tors. theta energy: -87.945
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -959.775254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.775254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.846716 (E_RNA)
where:
Base-Base interactions energy: -624.109
where: short stacking energy: -242.651
Base-Backbone interact. energy: -1.517
local terms energy: -339.221446
where:
bonds (distance) C4'-P energy: -74.679
bonds (distance) P-C4' energy: -70.629
flat angles C4'-P-C4' energy: -84.198
flat angles P-C4'-P energy: -40.527
tors. eta vs tors. theta energy: -69.187
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -835.052353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.052353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.698372 (E_RNA)
where:
Base-Base interactions energy: -533.612
where: short stacking energy: -224.432
Base-Backbone interact. energy: 1.110
local terms energy: -307.196400
where:
bonds (distance) C4'-P energy: -55.287
bonds (distance) P-C4' energy: -74.828
flat angles C4'-P-C4' energy: -68.376
flat angles P-C4'-P energy: -55.686
tors. eta vs tors. theta energy: -53.019
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -845.065846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.065846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.237636 (E_RNA)
where:
Base-Base interactions energy: -547.997
where: short stacking energy: -234.697
Base-Backbone interact. energy: -1.686
local terms energy: -299.554431
where:
bonds (distance) C4'-P energy: -62.184
bonds (distance) P-C4' energy: -75.468
flat angles C4'-P-C4' energy: -55.109
flat angles P-C4'-P energy: -42.972
tors. eta vs tors. theta energy: -63.821
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: 9, replica: 6
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -818.742389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.742389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.649156 (E_RNA)
where:
Base-Base interactions energy: -539.673
where: short stacking energy: -211.856
Base-Backbone interact. energy: 0.863
local terms energy: -284.839859
where:
bonds (distance) C4'-P energy: -61.470
bonds (distance) P-C4' energy: -55.237
flat angles C4'-P-C4' energy: -51.591
flat angles P-C4'-P energy: -55.027
tors. eta vs tors. theta energy: -61.515
Dist. restrs. and SS energy: 4.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -631.894403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.894403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.882315 (E_RNA)
where:
Base-Base interactions energy: -389.879
where: short stacking energy: -165.220
Base-Backbone interact. energy: -0.708
local terms energy: -262.294995
where:
bonds (distance) C4'-P energy: -57.101
bonds (distance) P-C4' energy: -68.751
flat angles C4'-P-C4' energy: -53.830
flat angles P-C4'-P energy: -45.278
tors. eta vs tors. theta energy: -37.336
Dist. restrs. and SS energy: 20.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1324.278984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.278984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.875282 (E_RNA)
where:
Base-Base interactions energy: -904.445
where: short stacking energy: -372.888
Base-Backbone interact. energy: -1.381
local terms energy: -423.048517
where:
bonds (distance) C4'-P energy: -77.864
bonds (distance) P-C4' energy: -75.729
flat angles C4'-P-C4' energy: -89.287
flat angles P-C4'-P energy: -59.887
tors. eta vs tors. theta energy: -120.282
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1282.118349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.118349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.878131 (E_RNA)
where:
Base-Base interactions energy: -882.331
where: short stacking energy: -320.749
Base-Backbone interact. energy: -4.284
local terms energy: -400.262794
where:
bonds (distance) C4'-P energy: -64.305
bonds (distance) P-C4' energy: -71.269
flat angles C4'-P-C4' energy: -91.598
flat angles P-C4'-P energy: -59.963
tors. eta vs tors. theta energy: -113.128
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: 3, replica: 9
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1203.967375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.967375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.211628 (E_RNA)
where:
Base-Base interactions energy: -800.417
where: short stacking energy: -325.767
Base-Backbone interact. energy: -0.543
local terms energy: -408.252236
where:
bonds (distance) C4'-P energy: -74.772
bonds (distance) P-C4' energy: -76.707
flat angles C4'-P-C4' energy: -88.442
flat angles P-C4'-P energy: -63.805
tors. eta vs tors. theta energy: -104.526
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1137.419565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.419565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.012757 (E_RNA)
where:
Base-Base interactions energy: -769.172
where: short stacking energy: -303.768
Base-Backbone interact. energy: -0.026
local terms energy: -371.814963
where:
bonds (distance) C4'-P energy: -75.446
bonds (distance) P-C4' energy: -69.223
flat angles C4'-P-C4' energy: -75.678
flat angles P-C4'-P energy: -51.895
tors. eta vs tors. theta energy: -99.574
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -959.172374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.172374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.426886 (E_RNA)
where:
Base-Base interactions energy: -612.086
where: short stacking energy: -248.322
Base-Backbone interact. energy: -0.829
local terms energy: -352.511786
where:
bonds (distance) C4'-P energy: -73.563
bonds (distance) P-C4' energy: -75.608
flat angles C4'-P-C4' energy: -85.144
flat angles P-C4'-P energy: -44.962
tors. eta vs tors. theta energy: -73.235
Dist. restrs. and SS energy: 6.255 (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: 8
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -906.550705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.550705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.938136 (E_RNA)
where:
Base-Base interactions energy: -587.775
where: short stacking energy: -230.410
Base-Backbone interact. energy: 3.963
local terms energy: -327.125722
where:
bonds (distance) C4'-P energy: -62.989
bonds (distance) P-C4' energy: -75.292
flat angles C4'-P-C4' energy: -73.064
flat angles P-C4'-P energy: -46.592
tors. eta vs tors. theta energy: -69.189
Dist. restrs. and SS energy: 4.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -865.713222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.713222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.298272 (E_RNA)
where:
Base-Base interactions energy: -550.168
where: short stacking energy: -231.220
Base-Backbone interact. energy: -1.620
local terms energy: -322.509615
where:
bonds (distance) C4'-P energy: -59.657
bonds (distance) P-C4' energy: -75.214
flat angles C4'-P-C4' energy: -70.741
flat angles P-C4'-P energy: -49.924
tors. eta vs tors. theta energy: -66.973
Dist. restrs. and SS energy: 8.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -822.695668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.695668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.273902 (E_RNA)
where:
Base-Base interactions energy: -515.991
where: short stacking energy: -217.069
Base-Backbone interact. energy: 0.094
local terms energy: -311.377244
where:
bonds (distance) C4'-P energy: -58.473
bonds (distance) P-C4' energy: -81.384
flat angles C4'-P-C4' energy: -66.012
flat angles P-C4'-P energy: -41.981
tors. eta vs tors. theta energy: -63.526
Dist. restrs. and SS energy: 4.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -809.403066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.403066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.436260 (E_RNA)
where:
Base-Base interactions energy: -509.053
where: short stacking energy: -201.736
Base-Backbone interact. energy: -1.799
local terms energy: -305.583999
where:
bonds (distance) C4'-P energy: -82.925
bonds (distance) P-C4' energy: -65.296
flat angles C4'-P-C4' energy: -59.285
flat angles P-C4'-P energy: -41.896
tors. eta vs tors. theta energy: -56.181
Dist. restrs. and SS energy: 7.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -649.077057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.077057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.320879 (E_RNA)
where:
Base-Base interactions energy: -386.476
where: short stacking energy: -162.008
Base-Backbone interact. energy: 1.093
local terms energy: -275.937644
where:
bonds (distance) C4'-P energy: -62.430
bonds (distance) P-C4' energy: -60.438
flat angles C4'-P-C4' energy: -66.127
flat angles P-C4'-P energy: -43.727
tors. eta vs tors. theta energy: -43.216
Dist. restrs. and SS energy: 12.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1319.164775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.164775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.671296 (E_RNA)
where:
Base-Base interactions energy: -909.383
where: short stacking energy: -370.027
Base-Backbone interact. energy: -0.865
local terms energy: -413.423329
where:
bonds (distance) C4'-P energy: -73.338
bonds (distance) P-C4' energy: -75.458
flat angles C4'-P-C4' energy: -89.461
flat angles P-C4'-P energy: -55.656
tors. eta vs tors. theta energy: -119.511
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1289.116933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.116933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.042317 (E_RNA)
where:
Base-Base interactions energy: -896.208
where: short stacking energy: -335.502
Base-Backbone interact. energy: -3.735
local terms energy: -394.099134
where:
bonds (distance) C4'-P energy: -60.749
bonds (distance) P-C4' energy: -68.985
flat angles C4'-P-C4' energy: -95.540
flat angles P-C4'-P energy: -59.426
tors. eta vs tors. theta energy: -109.399
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: 3, replica: 9
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1179.623910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.623910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.064143 (E_RNA)
where:
Base-Base interactions energy: -768.326
where: short stacking energy: -317.882
Base-Backbone interact. energy: -1.986
local terms energy: -415.752083
where:
bonds (distance) C4'-P energy: -78.325
bonds (distance) P-C4' energy: -79.996
flat angles C4'-P-C4' energy: -87.555
flat angles P-C4'-P energy: -57.599
tors. eta vs tors. theta energy: -112.277
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: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1134.176637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.176637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.948748 (E_RNA)
where:
Base-Base interactions energy: -752.963
where: short stacking energy: -294.958
Base-Backbone interact. energy: -3.174
local terms energy: -381.811852
where:
bonds (distance) C4'-P energy: -75.649
bonds (distance) P-C4' energy: -76.838
flat angles C4'-P-C4' energy: -82.387
flat angles P-C4'-P energy: -43.488
tors. eta vs tors. theta energy: -103.450
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: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -935.294358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.294358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.125418 (E_RNA)
where:
Base-Base interactions energy: -596.344
where: short stacking energy: -272.728
Base-Backbone interact. energy: -1.823
local terms energy: -346.958588
where:
bonds (distance) C4'-P energy: -66.097
bonds (distance) P-C4' energy: -73.149
flat angles C4'-P-C4' energy: -79.947
flat angles P-C4'-P energy: -48.404
tors. eta vs tors. theta energy: -79.362
Dist. restrs. and SS energy: 9.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -934.916130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.916130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.876324 (E_RNA)
where:
Base-Base interactions energy: -625.662
where: short stacking energy: -251.588
Base-Backbone interact. energy: 1.615
local terms energy: -316.828698
where:
bonds (distance) C4'-P energy: -67.498
bonds (distance) P-C4' energy: -53.291
flat angles C4'-P-C4' energy: -73.194
flat angles P-C4'-P energy: -45.989
tors. eta vs tors. theta energy: -76.856
Dist. restrs. and SS energy: 5.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -885.228860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.228860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.501689 (E_RNA)
where:
Base-Base interactions energy: -586.081
where: short stacking energy: -241.386
Base-Backbone interact. energy: -1.279
local terms energy: -302.140747
where:
bonds (distance) C4'-P energy: -70.051
bonds (distance) P-C4' energy: -63.017
flat angles C4'-P-C4' energy: -65.094
flat angles P-C4'-P energy: -43.950
tors. eta vs tors. theta energy: -60.028
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -838.295938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.295938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.657096 (E_RNA)
where:
Base-Base interactions energy: -542.210
where: short stacking energy: -227.650
Base-Backbone interact. energy: 0.329
local terms energy: -302.775830
where:
bonds (distance) C4'-P energy: -52.585
bonds (distance) P-C4' energy: -63.239
flat angles C4'-P-C4' energy: -79.078
flat angles P-C4'-P energy: -46.227
tors. eta vs tors. theta energy: -61.648
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: 9, replica: 6
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -842.719050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.719050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.445173 (E_RNA)
where:
Base-Base interactions energy: -560.796
where: short stacking energy: -209.371
Base-Backbone interact. energy: -0.537
local terms energy: -285.112101
where:
bonds (distance) C4'-P energy: -62.068
bonds (distance) P-C4' energy: -61.013
flat angles C4'-P-C4' energy: -66.114
flat angles P-C4'-P energy: -28.985
tors. eta vs tors. theta energy: -66.932
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: 10, replica: 10
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -673.080622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.080622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.607700 (E_RNA)
where:
Base-Base interactions energy: -404.420
where: short stacking energy: -144.701
Base-Backbone interact. energy: 0.131
local terms energy: -274.317874
where:
bonds (distance) C4'-P energy: -61.291
bonds (distance) P-C4' energy: -73.111
flat angles C4'-P-C4' energy: -58.135
flat angles P-C4'-P energy: -40.471
tors. eta vs tors. theta energy: -41.311
Dist. restrs. and SS energy: 5.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1329.300916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.300916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.298669 (E_RNA)
where:
Base-Base interactions energy: -892.330
where: short stacking energy: -362.105
Base-Backbone interact. energy: -1.593
local terms energy: -439.375999
where:
bonds (distance) C4'-P energy: -77.441
bonds (distance) P-C4' energy: -84.879
flat angles C4'-P-C4' energy: -91.476
flat angles P-C4'-P energy: -65.311
tors. eta vs tors. theta energy: -120.268
Dist. restrs. and SS energy: 3.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1269.464460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.464460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.551710 (E_RNA)
where:
Base-Base interactions energy: -858.933
where: short stacking energy: -320.681
Base-Backbone interact. energy: -3.617
local terms energy: -411.001470
where:
bonds (distance) C4'-P energy: -65.601
bonds (distance) P-C4' energy: -86.292
flat angles C4'-P-C4' energy: -92.067
flat angles P-C4'-P energy: -62.746
tors. eta vs tors. theta energy: -104.295
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: 3, replica: 9
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1216.441868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.441868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.640837 (E_RNA)
where:
Base-Base interactions energy: -818.110
where: short stacking energy: -339.131
Base-Backbone interact. energy: 1.826
local terms energy: -404.356448
where:
bonds (distance) C4'-P energy: -66.127
bonds (distance) P-C4' energy: -80.387
flat angles C4'-P-C4' energy: -87.502
flat angles P-C4'-P energy: -60.627
tors. eta vs tors. theta energy: -109.713
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1164.489353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.489353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.900263 (E_RNA)
where:
Base-Base interactions energy: -768.053
where: short stacking energy: -332.258
Base-Backbone interact. energy: -1.594
local terms energy: -398.253283
where:
bonds (distance) C4'-P energy: -70.728
bonds (distance) P-C4' energy: -76.746
flat angles C4'-P-C4' energy: -81.650
flat angles P-C4'-P energy: -59.470
tors. eta vs tors. theta energy: -109.659
Dist. restrs. and SS energy: 3.411 (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: 8
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -975.584087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.584087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.434737 (E_RNA)
where:
Base-Base interactions energy: -641.871
where: short stacking energy: -261.542
Base-Backbone interact. energy: 3.204
local terms energy: -343.767811
where:
bonds (distance) C4'-P energy: -77.830
bonds (distance) P-C4' energy: -65.249
flat angles C4'-P-C4' energy: -71.215
flat angles P-C4'-P energy: -53.929
tors. eta vs tors. theta energy: -75.545
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: 6, replica: 5
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -908.820333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.820333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.389756 (E_RNA)
where:
Base-Base interactions energy: -574.224
where: short stacking energy: -244.673
Base-Backbone interact. energy: -1.504
local terms energy: -337.662383
where:
bonds (distance) C4'-P energy: -66.058
bonds (distance) P-C4' energy: -74.255
flat angles C4'-P-C4' energy: -70.011
flat angles P-C4'-P energy: -56.217
tors. eta vs tors. theta energy: -71.121
Dist. restrs. and SS energy: 4.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -851.039921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.039921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.538598 (E_RNA)
where:
Base-Base interactions energy: -544.150
where: short stacking energy: -212.641
Base-Backbone interact. energy: -1.190
local terms energy: -310.198384
where:
bonds (distance) C4'-P energy: -73.684
bonds (distance) P-C4' energy: -69.781
flat angles C4'-P-C4' energy: -76.876
flat angles P-C4'-P energy: -39.932
tors. eta vs tors. theta energy: -49.925
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -855.700497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.700497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.113809 (E_RNA)
where:
Base-Base interactions energy: -564.079
where: short stacking energy: -216.226
Base-Backbone interact. energy: -0.710
local terms energy: -295.324549
where:
bonds (distance) C4'-P energy: -66.091
bonds (distance) P-C4' energy: -70.773
flat angles C4'-P-C4' energy: -58.846
flat angles P-C4'-P energy: -40.086
tors. eta vs tors. theta energy: -59.529
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -801.242690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.242690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.960241 (E_RNA)
where:
Base-Base interactions energy: -505.495
where: short stacking energy: -209.665
Base-Backbone interact. energy: -1.039
local terms energy: -300.426403
where:
bonds (distance) C4'-P energy: -61.995
bonds (distance) P-C4' energy: -70.145
flat angles C4'-P-C4' energy: -71.516
flat angles P-C4'-P energy: -43.988
tors. eta vs tors. theta energy: -52.783
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: 10, replica: 10
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -717.743830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.743830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.792465 (E_RNA)
where:
Base-Base interactions energy: -439.360
where: short stacking energy: -175.109
Base-Backbone interact. energy: -1.147
local terms energy: -281.285118
where:
bonds (distance) C4'-P energy: -49.023
bonds (distance) P-C4' energy: -70.270
flat angles C4'-P-C4' energy: -67.324
flat angles P-C4'-P energy: -47.162
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1309.036561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.036561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.565081 (E_RNA)
where:
Base-Base interactions energy: -895.201
where: short stacking energy: -360.040
Base-Backbone interact. energy: -0.687
local terms energy: -418.677122
where:
bonds (distance) C4'-P energy: -72.324
bonds (distance) P-C4' energy: -77.803
flat angles C4'-P-C4' energy: -80.483
flat angles P-C4'-P energy: -67.201
tors. eta vs tors. theta energy: -120.867
Dist. restrs. and SS energy: 5.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1263.537563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.537563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.155402 (E_RNA)
where:
Base-Base interactions energy: -877.262
where: short stacking energy: -329.422
Base-Backbone interact. energy: 1.235
local terms energy: -393.128663
where:
bonds (distance) C4'-P energy: -62.583
bonds (distance) P-C4' energy: -83.132
flat angles C4'-P-C4' energy: -81.213
flat angles P-C4'-P energy: -55.918
tors. eta vs tors. theta energy: -110.283
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: 3, replica: 9
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1205.481084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.481084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.644229 (E_RNA)
where:
Base-Base interactions energy: -805.784
where: short stacking energy: -318.744
Base-Backbone interact. energy: -1.698
local terms energy: -402.162585
where:
bonds (distance) C4'-P energy: -78.159
bonds (distance) P-C4' energy: -69.905
flat angles C4'-P-C4' energy: -88.619
flat angles P-C4'-P energy: -51.437
tors. eta vs tors. theta energy: -114.042
Dist. restrs. and SS energy: 4.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1150.663879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.663879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.985338 (E_RNA)
where:
Base-Base interactions energy: -787.296
where: short stacking energy: -315.156
Base-Backbone interact. energy: -1.999
local terms energy: -365.690084
where:
bonds (distance) C4'-P energy: -77.329
bonds (distance) P-C4' energy: -67.784
flat angles C4'-P-C4' energy: -78.261
flat angles P-C4'-P energy: -44.181
tors. eta vs tors. theta energy: -98.134
Dist. restrs. and SS energy: 4.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -956.144505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.144505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.138903 (E_RNA)
where:
Base-Base interactions energy: -626.270
where: short stacking energy: -262.924
Base-Backbone interact. energy: 0.116
local terms energy: -334.984792
where:
bonds (distance) C4'-P energy: -63.575
bonds (distance) P-C4' energy: -78.992
flat angles C4'-P-C4' energy: -67.076
flat angles P-C4'-P energy: -51.718
tors. eta vs tors. theta energy: -73.624
Dist. restrs. and SS energy: 4.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -920.507345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.507345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.635471 (E_RNA)
where:
Base-Base interactions energy: -597.010
where: short stacking energy: -253.623
Base-Backbone interact. energy: -1.095
local terms energy: -326.530399
where:
bonds (distance) C4'-P energy: -56.018
bonds (distance) P-C4' energy: -73.007
flat angles C4'-P-C4' energy: -76.608
flat angles P-C4'-P energy: -35.625
tors. eta vs tors. theta energy: -85.272
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -846.286039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.286039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.843663 (E_RNA)
where:
Base-Base interactions energy: -562.489
where: short stacking energy: -219.527
Base-Backbone interact. energy: 0.779
local terms energy: -289.133208
where:
bonds (distance) C4'-P energy: -61.618
bonds (distance) P-C4' energy: -65.366
flat angles C4'-P-C4' energy: -53.696
flat angles P-C4'-P energy: -44.178
tors. eta vs tors. theta energy: -64.275
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: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -834.322977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.322977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.871220 (E_RNA)
where:
Base-Base interactions energy: -555.681
where: short stacking energy: -230.288
Base-Backbone interact. energy: -0.519
local terms energy: -282.671492
where:
bonds (distance) C4'-P energy: -71.411
bonds (distance) P-C4' energy: -59.244
flat angles C4'-P-C4' energy: -53.614
flat angles P-C4'-P energy: -35.467
tors. eta vs tors. theta energy: -62.935
Dist. restrs. and SS energy: 4.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -815.961902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.961902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.697939 (E_RNA)
where:
Base-Base interactions energy: -528.903
where: short stacking energy: -211.076
Base-Backbone interact. energy: -0.842
local terms energy: -291.953118
where:
bonds (distance) C4'-P energy: -60.058
bonds (distance) P-C4' energy: -73.204
flat angles C4'-P-C4' energy: -53.542
flat angles P-C4'-P energy: -49.341
tors. eta vs tors. theta energy: -55.809
Dist. restrs. and SS energy: 5.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -725.601981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.601981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.792037 (E_RNA)
where:
Base-Base interactions energy: -437.541
where: short stacking energy: -176.898
Base-Backbone interact. energy: -0.244
local terms energy: -291.007036
where:
bonds (distance) C4'-P energy: -67.597
bonds (distance) P-C4' energy: -58.904
flat angles C4'-P-C4' energy: -74.060
flat angles P-C4'-P energy: -44.336
tors. eta vs tors. theta energy: -46.110
Dist. restrs. and SS energy: 3.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1316.918068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.918068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.520562 (E_RNA)
where:
Base-Base interactions energy: -898.171
where: short stacking energy: -367.113
Base-Backbone interact. energy: -1.620
local terms energy: -420.729483
where:
bonds (distance) C4'-P energy: -72.340
bonds (distance) P-C4' energy: -79.558
flat angles C4'-P-C4' energy: -89.201
flat angles P-C4'-P energy: -62.002
tors. eta vs tors. theta energy: -117.628
Dist. restrs. and SS energy: 3.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1266.565174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.565174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.989100 (E_RNA)
where:
Base-Base interactions energy: -851.778
where: short stacking energy: -304.704
Base-Backbone interact. energy: -2.874
local terms energy: -416.337009
where:
bonds (distance) C4'-P energy: -77.413
bonds (distance) P-C4' energy: -79.339
flat angles C4'-P-C4' energy: -94.531
flat angles P-C4'-P energy: -60.699
tors. eta vs tors. theta energy: -104.354
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: 3, replica: 9
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1214.002766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.002766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.933330 (E_RNA)
where:
Base-Base interactions energy: -808.515
where: short stacking energy: -323.323
Base-Backbone interact. energy: -1.323
local terms energy: -408.095528
where:
bonds (distance) C4'-P energy: -73.315
bonds (distance) P-C4' energy: -87.704
flat angles C4'-P-C4' energy: -90.264
flat angles P-C4'-P energy: -41.346
tors. eta vs tors. theta energy: -115.467
Dist. restrs. and SS energy: 3.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1122.731212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.731212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.383079 (E_RNA)
where:
Base-Base interactions energy: -759.571
where: short stacking energy: -304.484
Base-Backbone interact. energy: -0.714
local terms energy: -366.098076
where:
bonds (distance) C4'-P energy: -67.227
bonds (distance) P-C4' energy: -61.503
flat angles C4'-P-C4' energy: -80.144
flat angles P-C4'-P energy: -52.946
tors. eta vs tors. theta energy: -104.278
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: 5, replica: 8
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -962.698014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.698014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.567221 (E_RNA)
where:
Base-Base interactions energy: -635.999
where: short stacking energy: -254.123
Base-Backbone interact. energy: -1.079
local terms energy: -330.489725
where:
bonds (distance) C4'-P energy: -70.291
bonds (distance) P-C4' energy: -68.094
flat angles C4'-P-C4' energy: -70.863
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -71.512
Dist. restrs. and SS energy: 4.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -893.248585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.248585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.215516 (E_RNA)
where:
Base-Base interactions energy: -577.696
where: short stacking energy: -228.391
Base-Backbone interact. energy: 0.301
local terms energy: -319.820638
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -71.260
flat angles C4'-P-C4' energy: -67.025
flat angles P-C4'-P energy: -52.150
tors. eta vs tors. theta energy: -67.339
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: 7, replica: 6
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -883.787048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.787048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.626511 (E_RNA)
where:
Base-Base interactions energy: -562.314
where: short stacking energy: -230.205
Base-Backbone interact. energy: -2.222
local terms energy: -323.089810
where:
bonds (distance) C4'-P energy: -75.038
bonds (distance) P-C4' energy: -71.860
flat angles C4'-P-C4' energy: -64.948
flat angles P-C4'-P energy: -47.353
tors. eta vs tors. theta energy: -63.891
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -842.529969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.529969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.790463 (E_RNA)
where:
Base-Base interactions energy: -527.186
where: short stacking energy: -223.854
Base-Backbone interact. energy: -2.819
local terms energy: -318.785477
where:
bonds (distance) C4'-P energy: -58.437
bonds (distance) P-C4' energy: -66.694
flat angles C4'-P-C4' energy: -75.676
flat angles P-C4'-P energy: -50.692
tors. eta vs tors. theta energy: -67.286
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: 9, replica: 1
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -849.374109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.374109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.944340 (E_RNA)
where:
Base-Base interactions energy: -546.847
where: short stacking energy: -227.405
Base-Backbone interact. energy: 0.056
local terms energy: -307.153853
where:
bonds (distance) C4'-P energy: -53.857
bonds (distance) P-C4' energy: -78.019
flat angles C4'-P-C4' energy: -75.015
flat angles P-C4'-P energy: -44.370
tors. eta vs tors. theta energy: -55.893
Dist. restrs. and SS energy: 4.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -759.748557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.748557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.251199 (E_RNA)
where:
Base-Base interactions energy: -499.522
where: short stacking energy: -209.200
Base-Backbone interact. energy: -0.266
local terms energy: -264.464001
where:
bonds (distance) C4'-P energy: -50.814
bonds (distance) P-C4' energy: -50.795
flat angles C4'-P-C4' energy: -50.776
flat angles P-C4'-P energy: -48.468
tors. eta vs tors. theta energy: -63.610
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: 1, replica: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1334.851483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.851483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.821441 (E_RNA)
where:
Base-Base interactions energy: -908.440
where: short stacking energy: -370.147
Base-Backbone interact. energy: -2.762
local terms energy: -428.619211
where:
bonds (distance) C4'-P energy: -74.888
bonds (distance) P-C4' energy: -81.224
flat angles C4'-P-C4' energy: -91.816
flat angles P-C4'-P energy: -61.259
tors. eta vs tors. theta energy: -119.433
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: 2, replica: 3
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1266.008153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.008153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.433110 (E_RNA)
where:
Base-Base interactions energy: -864.855
where: short stacking energy: -321.560
Base-Backbone interact. energy: -1.161
local terms energy: -406.417407
where:
bonds (distance) C4'-P energy: -73.652
bonds (distance) P-C4' energy: -76.486
flat angles C4'-P-C4' energy: -91.462
flat angles P-C4'-P energy: -58.906
tors. eta vs tors. theta energy: -105.912
Dist. restrs. and SS energy: 6.425 (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: 9
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1181.790347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.790347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.261059 (E_RNA)
where:
Base-Base interactions energy: -796.146
where: short stacking energy: -320.771
Base-Backbone interact. energy: -0.562
local terms energy: -390.553144
where:
bonds (distance) C4'-P energy: -76.429
bonds (distance) P-C4' energy: -74.990
flat angles C4'-P-C4' energy: -85.375
flat angles P-C4'-P energy: -51.005
tors. eta vs tors. theta energy: -102.753
Dist. restrs. and SS energy: 5.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1127.714674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.714674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.532462 (E_RNA)
where:
Base-Base interactions energy: -757.399
where: short stacking energy: -313.809
Base-Backbone interact. energy: -1.433
local terms energy: -373.700558
where:
bonds (distance) C4'-P energy: -73.746
bonds (distance) P-C4' energy: -67.123
flat angles C4'-P-C4' energy: -77.222
flat angles P-C4'-P energy: -52.920
tors. eta vs tors. theta energy: -102.689
Dist. restrs. and SS energy: 4.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -952.379203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.379203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.984997 (E_RNA)
where:
Base-Base interactions energy: -627.511
where: short stacking energy: -234.486
Base-Backbone interact. energy: 1.617
local terms energy: -331.091289
where:
bonds (distance) C4'-P energy: -77.328
bonds (distance) P-C4' energy: -70.768
flat angles C4'-P-C4' energy: -76.844
flat angles P-C4'-P energy: -36.838
tors. eta vs tors. theta energy: -69.313
Dist. restrs. and SS energy: 4.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -902.659441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.659441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.933574 (E_RNA)
where:
Base-Base interactions energy: -578.137
where: short stacking energy: -220.375
Base-Backbone interact. energy: 0.436
local terms energy: -329.233377
where:
bonds (distance) C4'-P energy: -62.555
bonds (distance) P-C4' energy: -70.306
flat angles C4'-P-C4' energy: -71.221
flat angles P-C4'-P energy: -58.815
tors. eta vs tors. theta energy: -66.337
Dist. restrs. and SS energy: 4.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -906.431516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.431516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.880630 (E_RNA)
where:
Base-Base interactions energy: -577.471
where: short stacking energy: -244.025
Base-Backbone interact. energy: -1.005
local terms energy: -331.404645
where:
bonds (distance) C4'-P energy: -67.165
bonds (distance) P-C4' energy: -69.108
flat angles C4'-P-C4' energy: -69.820
flat angles P-C4'-P energy: -53.385
tors. eta vs tors. theta energy: -71.927
Dist. restrs. and SS energy: 3.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -839.434202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.434202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.905002 (E_RNA)
where:
Base-Base interactions energy: -552.346
where: short stacking energy: -215.163
Base-Backbone interact. energy: 7.556
local terms energy: -298.115534
where:
bonds (distance) C4'-P energy: -60.558
bonds (distance) P-C4' energy: -77.186
flat angles C4'-P-C4' energy: -64.083
flat angles P-C4'-P energy: -35.521
tors. eta vs tors. theta energy: -60.767
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -772.013550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.013550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.077094 (E_RNA)
where:
Base-Base interactions energy: -494.017
where: short stacking energy: -190.021
Base-Backbone interact. energy: 0.988
local terms energy: -282.048411
where:
bonds (distance) C4'-P energy: -61.045
bonds (distance) P-C4' energy: -62.750
flat angles C4'-P-C4' energy: -64.099
flat angles P-C4'-P energy: -43.809
tors. eta vs tors. theta energy: -50.345
Dist. restrs. and SS energy: 3.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -780.288402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.288402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.743615 (E_RNA)
where:
Base-Base interactions energy: -500.451
where: short stacking energy: -198.126
Base-Backbone interact. energy: -0.476
local terms energy: -285.816570
where:
bonds (distance) C4'-P energy: -70.410
bonds (distance) P-C4' energy: -48.594
flat angles C4'-P-C4' energy: -66.386
flat angles P-C4'-P energy: -46.820
tors. eta vs tors. theta energy: -53.606
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: 4
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1338.194985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.793954 (E_RNA)
where:
Base-Base interactions energy: -922.395
where: short stacking energy: -375.291
Base-Backbone interact. energy: -0.826
local terms energy: -420.573121
where:
bonds (distance) C4'-P energy: -70.272
bonds (distance) P-C4' energy: -77.758
flat angles C4'-P-C4' energy: -86.516
flat angles P-C4'-P energy: -63.822
tors. eta vs tors. theta energy: -122.204
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: 2, replica: 3
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1277.141320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.141320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.631968 (E_RNA)
where:
Base-Base interactions energy: -873.153
where: short stacking energy: -313.572
Base-Backbone interact. energy: -3.091
local terms energy: -406.387718
where:
bonds (distance) C4'-P energy: -73.570
bonds (distance) P-C4' energy: -77.936
flat angles C4'-P-C4' energy: -89.317
flat angles P-C4'-P energy: -61.732
tors. eta vs tors. theta energy: -103.833
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1173.126973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.126973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.203738 (E_RNA)
where:
Base-Base interactions energy: -792.200
where: short stacking energy: -308.828
Base-Backbone interact. energy: -2.333
local terms energy: -382.670579
where:
bonds (distance) C4'-P energy: -78.381
bonds (distance) P-C4' energy: -72.542
flat angles C4'-P-C4' energy: -71.176
flat angles P-C4'-P energy: -54.860
tors. eta vs tors. theta energy: -105.710
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1121.952589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.952589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.240653 (E_RNA)
where:
Base-Base interactions energy: -760.025
where: short stacking energy: -299.902
Base-Backbone interact. energy: -0.789
local terms energy: -365.426908
where:
bonds (distance) C4'-P energy: -72.724
bonds (distance) P-C4' energy: -73.838
flat angles C4'-P-C4' energy: -85.283
flat angles P-C4'-P energy: -41.284
tors. eta vs tors. theta energy: -92.298
Dist. restrs. and SS energy: 4.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1034.894219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.894219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.347418 (E_RNA)
where:
Base-Base interactions energy: -669.383
where: short stacking energy: -280.768
Base-Backbone interact. energy: -0.911
local terms energy: -369.052720
where:
bonds (distance) C4'-P energy: -75.060
bonds (distance) P-C4' energy: -66.235
flat angles C4'-P-C4' energy: -82.660
flat angles P-C4'-P energy: -46.148
tors. eta vs tors. theta energy: -98.948
Dist. restrs. and SS energy: 4.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -877.965412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.965412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.927476 (E_RNA)
where:
Base-Base interactions energy: -566.250
where: short stacking energy: -229.057
Base-Backbone interact. energy: -0.859
local terms energy: -314.817870
where:
bonds (distance) C4'-P energy: -67.652
bonds (distance) P-C4' energy: -70.517
flat angles C4'-P-C4' energy: -67.040
flat angles P-C4'-P energy: -42.021
tors. eta vs tors. theta energy: -67.588
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: 7, replica: 6
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -862.351878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.351878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.139670 (E_RNA)
where:
Base-Base interactions energy: -530.922
where: short stacking energy: -225.533
Base-Backbone interact. energy: 11.564
local terms energy: -347.781138
where:
bonds (distance) C4'-P energy: -82.687
bonds (distance) P-C4' energy: -74.479
flat angles C4'-P-C4' energy: -67.572
flat angles P-C4'-P energy: -59.587
tors. eta vs tors. theta energy: -63.455
Dist. restrs. and SS energy: 4.788 (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: 10
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -827.802464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.893554 (E_RNA)
where:
Base-Base interactions energy: -515.367
where: short stacking energy: -196.822
Base-Backbone interact. energy: -1.046
local terms energy: -315.480442
where:
bonds (distance) C4'-P energy: -72.362
bonds (distance) P-C4' energy: -61.994
flat angles C4'-P-C4' energy: -84.563
flat angles P-C4'-P energy: -40.085
tors. eta vs tors. theta energy: -56.477
Dist. restrs. and SS energy: 4.091 (S_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: 225
Temperature: 1.300000
Total energy: -787.276682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.276682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.744916 (E_RNA)
where:
Base-Base interactions energy: -525.384
where: short stacking energy: -204.333
Base-Backbone interact. energy: 1.578
local terms energy: -268.939371
where:
bonds (distance) C4'-P energy: -50.628
bonds (distance) P-C4' energy: -54.907
flat angles C4'-P-C4' energy: -68.556
flat angles P-C4'-P energy: -39.062
tors. eta vs tors. theta energy: -55.786
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -755.192061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.192061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.921404 (E_RNA)
where:
Base-Base interactions energy: -467.620
where: short stacking energy: -185.601
Base-Backbone interact. energy: 1.905
local terms energy: -295.206544
where:
bonds (distance) C4'-P energy: -66.980
bonds (distance) P-C4' energy: -64.516
flat angles C4'-P-C4' energy: -58.030
flat angles P-C4'-P energy: -45.077
tors. eta vs tors. theta energy: -60.603
Dist. restrs. and SS energy: 5.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1324.665270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.665270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.723790 (E_RNA)
where:
Base-Base interactions energy: -919.330
where: short stacking energy: -366.836
Base-Backbone interact. energy: 0.710
local terms energy: -411.103724
where:
bonds (distance) C4'-P energy: -74.171
bonds (distance) P-C4' energy: -66.056
flat angles C4'-P-C4' energy: -93.992
flat angles P-C4'-P energy: -61.093
tors. eta vs tors. theta energy: -115.791
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: 2, replica: 3
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1262.204730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.204730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.653866 (E_RNA)
where:
Base-Base interactions energy: -879.916
where: short stacking energy: -324.434
Base-Backbone interact. energy: -0.277
local terms energy: -389.460093
where:
bonds (distance) C4'-P energy: -80.192
bonds (distance) P-C4' energy: -69.342
flat angles C4'-P-C4' energy: -81.730
flat angles P-C4'-P energy: -53.704
tors. eta vs tors. theta energy: -104.492
Dist. restrs. and SS energy: 7.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1188.434674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.434674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.879041 (E_RNA)
where:
Base-Base interactions energy: -807.746
where: short stacking energy: -329.505
Base-Backbone interact. energy: -2.086
local terms energy: -383.047393
where:
bonds (distance) C4'-P energy: -74.435
bonds (distance) P-C4' energy: -62.641
flat angles C4'-P-C4' energy: -84.951
flat angles P-C4'-P energy: -61.012
tors. eta vs tors. theta energy: -100.008
Dist. restrs. and SS energy: 4.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1173.714640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.714640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.262767 (E_RNA)
where:
Base-Base interactions energy: -766.963
where: short stacking energy: -323.563
Base-Backbone interact. energy: -0.430
local terms energy: -410.869612
where:
bonds (distance) C4'-P energy: -83.092
bonds (distance) P-C4' energy: -75.132
flat angles C4'-P-C4' energy: -83.976
flat angles P-C4'-P energy: -57.917
tors. eta vs tors. theta energy: -110.752
Dist. restrs. and SS energy: 4.548 (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: 226
Temperature: 1.100000
Total energy: -1070.013037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.013037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.576724 (E_RNA)
where:
Base-Base interactions energy: -714.362
where: short stacking energy: -292.448
Base-Backbone interact. energy: 2.615
local terms energy: -362.829506
where:
bonds (distance) C4'-P energy: -62.438
bonds (distance) P-C4' energy: -76.670
flat angles C4'-P-C4' energy: -76.384
flat angles P-C4'-P energy: -56.539
tors. eta vs tors. theta energy: -90.797
Dist. restrs. and SS energy: 4.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -956.330614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.330614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.933177 (E_RNA)
where:
Base-Base interactions energy: -626.427
where: short stacking energy: -236.706
Base-Backbone interact. energy: 2.763
local terms energy: -336.269128
where:
bonds (distance) C4'-P energy: -78.604
bonds (distance) P-C4' energy: -63.473
flat angles C4'-P-C4' energy: -70.071
flat angles P-C4'-P energy: -52.324
tors. eta vs tors. theta energy: -71.797
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -905.978887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.978887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.000618 (E_RNA)
where:
Base-Base interactions energy: -586.084
where: short stacking energy: -239.137
Base-Backbone interact. energy: -0.574
local terms energy: -323.342076
where:
bonds (distance) C4'-P energy: -62.766
bonds (distance) P-C4' energy: -69.619
flat angles C4'-P-C4' energy: -70.195
flat angles P-C4'-P energy: -50.392
tors. eta vs tors. theta energy: -70.370
Dist. restrs. and SS energy: 4.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -836.424794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.424794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.316169 (E_RNA)
where:
Base-Base interactions energy: -532.351
where: short stacking energy: -221.160
Base-Backbone interact. energy: -0.977
local terms energy: -306.988887
where:
bonds (distance) C4'-P energy: -63.632
bonds (distance) P-C4' energy: -66.415
flat angles C4'-P-C4' energy: -73.579
flat angles P-C4'-P energy: -42.425
tors. eta vs tors. theta energy: -60.937
Dist. restrs. and SS energy: 3.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -768.086492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.086492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.461874 (E_RNA)
where:
Base-Base interactions energy: -485.649
where: short stacking energy: -202.259
Base-Backbone interact. energy: -0.964
local terms energy: -286.848514
where:
bonds (distance) C4'-P energy: -69.646
bonds (distance) P-C4' energy: -54.830
flat angles C4'-P-C4' energy: -68.169
flat angles P-C4'-P energy: -45.692
tors. eta vs tors. theta energy: -48.512
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: 10, replica: 1
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -690.642348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.642348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.975188 (E_RNA)
where:
Base-Base interactions energy: -439.075
where: short stacking energy: -165.038
Base-Backbone interact. energy: -0.869
local terms energy: -260.031742
where:
bonds (distance) C4'-P energy: -65.768
bonds (distance) P-C4' energy: -58.197
flat angles C4'-P-C4' energy: -69.378
flat angles P-C4'-P energy: -33.258
tors. eta vs tors. theta energy: -33.432
Dist. restrs. and SS energy: 9.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1329.185681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.185681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.543045 (E_RNA)
where:
Base-Base interactions energy: -908.296
where: short stacking energy: -353.755
Base-Backbone interact. energy: -1.494
local terms energy: -424.753184
where:
bonds (distance) C4'-P energy: -74.480
bonds (distance) P-C4' energy: -89.002
flat angles C4'-P-C4' energy: -94.629
flat angles P-C4'-P energy: -55.344
tors. eta vs tors. theta energy: -111.299
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: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1245.240737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.240737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.731994 (E_RNA)
where:
Base-Base interactions energy: -837.229
where: short stacking energy: -332.358
Base-Backbone interact. energy: -3.365
local terms energy: -410.138455
where:
bonds (distance) C4'-P energy: -83.201
bonds (distance) P-C4' energy: -75.417
flat angles C4'-P-C4' energy: -86.712
flat angles P-C4'-P energy: -56.076
tors. eta vs tors. theta energy: -108.731
Dist. restrs. and SS energy: 5.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1184.272590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.272590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.876649 (E_RNA)
where:
Base-Base interactions energy: -784.590
where: short stacking energy: -321.567
Base-Backbone interact. energy: -1.404
local terms energy: -402.882577
where:
bonds (distance) C4'-P energy: -73.484
bonds (distance) P-C4' energy: -77.801
flat angles C4'-P-C4' energy: -92.946
flat angles P-C4'-P energy: -58.999
tors. eta vs tors. theta energy: -99.653
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: 4, replica: 9
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1193.989808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.989808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.794890 (E_RNA)
where:
Base-Base interactions energy: -793.158
where: short stacking energy: -338.097
Base-Backbone interact. energy: 1.567
local terms energy: -408.203971
where:
bonds (distance) C4'-P energy: -78.546
bonds (distance) P-C4' energy: -79.580
flat angles C4'-P-C4' energy: -82.363
flat angles P-C4'-P energy: -60.029
tors. eta vs tors. theta energy: -107.688
Dist. restrs. and SS energy: 5.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -990.002579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.002579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.501397 (E_RNA)
where:
Base-Base interactions energy: -638.587
where: short stacking energy: -270.870
Base-Backbone interact. energy: 1.171
local terms energy: -357.085458
where:
bonds (distance) C4'-P energy: -68.506
bonds (distance) P-C4' energy: -69.815
flat angles C4'-P-C4' energy: -82.697
flat angles P-C4'-P energy: -52.000
tors. eta vs tors. theta energy: -84.068
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -930.784154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.784154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.730926 (E_RNA)
where:
Base-Base interactions energy: -609.384
where: short stacking energy: -251.555
Base-Backbone interact. energy: -0.979
local terms energy: -324.368499
where:
bonds (distance) C4'-P energy: -53.816
bonds (distance) P-C4' energy: -64.304
flat angles C4'-P-C4' energy: -79.070
flat angles P-C4'-P energy: -50.551
tors. eta vs tors. theta energy: -76.628
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: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -863.154896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.154896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.367169 (E_RNA)
where:
Base-Base interactions energy: -540.662
where: short stacking energy: -225.369
Base-Backbone interact. energy: 1.099
local terms energy: -326.804318
where:
bonds (distance) C4'-P energy: -63.431
bonds (distance) P-C4' energy: -70.933
flat angles C4'-P-C4' energy: -71.130
flat angles P-C4'-P energy: -54.149
tors. eta vs tors. theta energy: -67.162
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: 8, replica: 2
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -834.189132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.189132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.038551 (E_RNA)
where:
Base-Base interactions energy: -506.493
where: short stacking energy: -211.636
Base-Backbone interact. energy: 1.219
local terms energy: -334.764659
where:
bonds (distance) C4'-P energy: -69.186
bonds (distance) P-C4' energy: -75.086
flat angles C4'-P-C4' energy: -71.779
flat angles P-C4'-P energy: -49.848
tors. eta vs tors. theta energy: -68.866
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -824.997066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.997066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.754661 (E_RNA)
where:
Base-Base interactions energy: -531.051
where: short stacking energy: -215.046
Base-Backbone interact. energy: -1.054
local terms energy: -296.649219
where:
bonds (distance) C4'-P energy: -69.102
bonds (distance) P-C4' energy: -70.513
flat angles C4'-P-C4' energy: -65.609
flat angles P-C4'-P energy: -33.115
tors. eta vs tors. theta energy: -58.309
Dist. restrs. and SS energy: 3.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -715.488694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.488694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.943315 (E_RNA)
where:
Base-Base interactions energy: -438.895
where: short stacking energy: -192.755
Base-Backbone interact. energy: 1.489
local terms energy: -286.537267
where:
bonds (distance) C4'-P energy: -64.436
bonds (distance) P-C4' energy: -68.347
flat angles C4'-P-C4' energy: -64.447
flat angles P-C4'-P energy: -35.538
tors. eta vs tors. theta energy: -53.769
Dist. restrs. and SS energy: 8.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1329.135160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.135160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.808562 (E_RNA)
where:
Base-Base interactions energy: -909.651
where: short stacking energy: -362.692
Base-Backbone interact. energy: -1.041
local terms energy: -423.116554
where:
bonds (distance) C4'-P energy: -76.061
bonds (distance) P-C4' energy: -82.416
flat angles C4'-P-C4' energy: -87.832
flat angles P-C4'-P energy: -62.958
tors. eta vs tors. theta energy: -113.849
Dist. restrs. and SS energy: 4.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1227.920888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.920888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.283695 (E_RNA)
where:
Base-Base interactions energy: -836.442
where: short stacking energy: -318.032
Base-Backbone interact. energy: -2.429
local terms energy: -393.412694
where:
bonds (distance) C4'-P energy: -75.828
bonds (distance) P-C4' energy: -71.852
flat angles C4'-P-C4' energy: -86.877
flat angles P-C4'-P energy: -61.721
tors. eta vs tors. theta energy: -97.135
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1186.362400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.362400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.137463 (E_RNA)
where:
Base-Base interactions energy: -796.640
where: short stacking energy: -325.846
Base-Backbone interact. energy: -1.939
local terms energy: -391.558378
where:
bonds (distance) C4'-P energy: -72.237
bonds (distance) P-C4' energy: -72.684
flat angles C4'-P-C4' energy: -88.404
flat angles P-C4'-P energy: -54.652
tors. eta vs tors. theta energy: -103.581
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1146.766969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.766969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.221285 (E_RNA)
where:
Base-Base interactions energy: -762.391
where: short stacking energy: -306.433
Base-Backbone interact. energy: -1.731
local terms energy: -388.099005
where:
bonds (distance) C4'-P energy: -77.126
bonds (distance) P-C4' energy: -67.481
flat angles C4'-P-C4' energy: -89.480
flat angles P-C4'-P energy: -53.319
tors. eta vs tors. theta energy: -100.693
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: 5, replica: 5
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -943.114787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.114787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.172642 (E_RNA)
where:
Base-Base interactions energy: -606.029
where: short stacking energy: -247.638
Base-Backbone interact. energy: -0.254
local terms energy: -340.889605
where:
bonds (distance) C4'-P energy: -66.245
bonds (distance) P-C4' energy: -72.119
flat angles C4'-P-C4' energy: -70.293
flat angles P-C4'-P energy: -51.669
tors. eta vs tors. theta energy: -80.562
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: 6, replica: 8
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -958.055541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.055541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.953963 (E_RNA)
where:
Base-Base interactions energy: -629.750
where: short stacking energy: -251.802
Base-Backbone interact. energy: 2.603
local terms energy: -335.806678
where:
bonds (distance) C4'-P energy: -65.507
bonds (distance) P-C4' energy: -73.538
flat angles C4'-P-C4' energy: -67.341
flat angles P-C4'-P energy: -53.075
tors. eta vs tors. theta energy: -76.345
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: 2
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -889.361159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.361159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.082110 (E_RNA)
where:
Base-Base interactions energy: -572.394
where: short stacking energy: -241.361
Base-Backbone interact. energy: -0.604
local terms energy: -321.084320
where:
bonds (distance) C4'-P energy: -60.484
bonds (distance) P-C4' energy: -63.208
flat angles C4'-P-C4' energy: -80.363
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -69.430
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: 228
Temperature: 1.250000
Total energy: -826.249187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.249187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.337169 (E_RNA)
where:
Base-Base interactions energy: -513.654
where: short stacking energy: -215.937
Base-Backbone interact. energy: 0.632
local terms energy: -320.314801
where:
bonds (distance) C4'-P energy: -63.966
bonds (distance) P-C4' energy: -60.673
flat angles C4'-P-C4' energy: -78.761
flat angles P-C4'-P energy: -53.449
tors. eta vs tors. theta energy: -63.466
Dist. restrs. and SS energy: 7.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -793.338557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.338557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.052794 (E_RNA)
where:
Base-Base interactions energy: -496.887
where: short stacking energy: -214.673
Base-Backbone interact. energy: -0.209
local terms energy: -301.957046
where:
bonds (distance) C4'-P energy: -72.616
bonds (distance) P-C4' energy: -62.265
flat angles C4'-P-C4' energy: -71.635
flat angles P-C4'-P energy: -29.843
tors. eta vs tors. theta energy: -65.598
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: 10, replica: 10
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -722.622057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.622057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.175951 (E_RNA)
where:
Base-Base interactions energy: -459.788
where: short stacking energy: -197.386
Base-Backbone interact. energy: 0.125
local terms energy: -277.513504
where:
bonds (distance) C4'-P energy: -54.465
bonds (distance) P-C4' energy: -59.368
flat angles C4'-P-C4' energy: -71.047
flat angles P-C4'-P energy: -38.405
tors. eta vs tors. theta energy: -54.229
Dist. restrs. and SS energy: 14.554 (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: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1327.276666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.276666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.191974 (E_RNA)
where:
Base-Base interactions energy: -901.722
where: short stacking energy: -342.982
Base-Backbone interact. energy: -0.998
local terms energy: -429.472050
where:
bonds (distance) C4'-P energy: -80.142
bonds (distance) P-C4' energy: -89.962
flat angles C4'-P-C4' energy: -84.497
flat angles P-C4'-P energy: -63.038
tors. eta vs tors. theta energy: -111.833
Dist. restrs. and SS energy: 4.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1220.118138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.118138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.951213 (E_RNA)
where:
Base-Base interactions energy: -795.031
where: short stacking energy: -318.386
Base-Backbone interact. energy: -1.889
local terms energy: -427.030411
where:
bonds (distance) C4'-P energy: -79.578
bonds (distance) P-C4' energy: -95.773
flat angles C4'-P-C4' energy: -90.841
flat angles P-C4'-P energy: -55.037
tors. eta vs tors. theta energy: -105.802
Dist. restrs. and SS energy: 3.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1235.429954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.429954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.061066 (E_RNA)
where:
Base-Base interactions energy: -826.226
where: short stacking energy: -308.024
Base-Backbone interact. energy: -1.427
local terms energy: -411.408492
where:
bonds (distance) C4'-P energy: -84.172
bonds (distance) P-C4' energy: -76.650
flat angles C4'-P-C4' energy: -73.787
flat angles P-C4'-P energy: -62.242
tors. eta vs tors. theta energy: -114.557
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: 4, replica: 9
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1153.923557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.923557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.300097 (E_RNA)
where:
Base-Base interactions energy: -777.543
where: short stacking energy: -307.408
Base-Backbone interact. energy: 1.443
local terms energy: -383.199338
where:
bonds (distance) C4'-P energy: -77.878
bonds (distance) P-C4' energy: -71.791
flat angles C4'-P-C4' energy: -83.410
flat angles P-C4'-P energy: -51.963
tors. eta vs tors. theta energy: -98.158
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: 5, replica: 5
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -946.925332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.925332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.717184 (E_RNA)
where:
Base-Base interactions energy: -601.970
where: short stacking energy: -252.301
Base-Backbone interact. energy: -1.060
local terms energy: -347.686693
where:
bonds (distance) C4'-P energy: -73.344
bonds (distance) P-C4' energy: -70.419
flat angles C4'-P-C4' energy: -78.568
flat angles P-C4'-P energy: -51.400
tors. eta vs tors. theta energy: -73.955
Dist. restrs. and SS energy: 3.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1001.946323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.946323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.505218 (E_RNA)
where:
Base-Base interactions energy: -662.106
where: short stacking energy: -277.816
Base-Backbone interact. energy: -1.215
local terms energy: -343.183875
where:
bonds (distance) C4'-P energy: -58.533
bonds (distance) P-C4' energy: -70.184
flat angles C4'-P-C4' energy: -73.565
flat angles P-C4'-P energy: -54.973
tors. eta vs tors. theta energy: -85.928
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: 7, replica: 2
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -847.848385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.848385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.226656 (E_RNA)
where:
Base-Base interactions energy: -536.624
where: short stacking energy: -213.146
Base-Backbone interact. energy: 0.023
local terms energy: -315.625721
where:
bonds (distance) C4'-P energy: -71.812
bonds (distance) P-C4' energy: -71.007
flat angles C4'-P-C4' energy: -72.941
flat angles P-C4'-P energy: -44.451
tors. eta vs tors. theta energy: -55.414
Dist. restrs. and SS energy: 4.378 (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: 1
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -831.859472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.859472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.521614 (E_RNA)
where:
Base-Base interactions energy: -505.897
where: short stacking energy: -221.519
Base-Backbone interact. energy: -1.085
local terms energy: -329.539075
where:
bonds (distance) C4'-P energy: -61.584
bonds (distance) P-C4' energy: -78.482
flat angles C4'-P-C4' energy: -74.892
flat angles P-C4'-P energy: -48.871
tors. eta vs tors. theta energy: -65.710
Dist. restrs. and SS energy: 4.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -833.787861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.787861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.665781 (E_RNA)
where:
Base-Base interactions energy: -547.536
where: short stacking energy: -205.939
Base-Backbone interact. energy: 0.235
local terms energy: -290.365301
where:
bonds (distance) C4'-P energy: -57.564
bonds (distance) P-C4' energy: -73.171
flat angles C4'-P-C4' energy: -84.576
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -49.346
Dist. restrs. and SS energy: 3.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -718.917254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.917254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.379489 (E_RNA)
where:
Base-Base interactions energy: -483.455
where: short stacking energy: -187.908
Base-Backbone interact. energy: 0.459
local terms energy: -250.382835
where:
bonds (distance) C4'-P energy: -57.534
bonds (distance) P-C4' energy: -56.450
flat angles C4'-P-C4' energy: -66.035
flat angles P-C4'-P energy: -17.068
tors. eta vs tors. theta energy: -53.295
Dist. restrs. and SS energy: 14.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1301.527546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.527546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.019555 (E_RNA)
where:
Base-Base interactions energy: -899.190
where: short stacking energy: -357.849
Base-Backbone interact. energy: -1.818
local terms energy: -406.011697
where:
bonds (distance) C4'-P energy: -78.386
bonds (distance) P-C4' energy: -79.455
flat angles C4'-P-C4' energy: -75.436
flat angles P-C4'-P energy: -57.397
tors. eta vs tors. theta energy: -115.339
Dist. restrs. and SS energy: 5.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1184.421142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.421142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.821156 (E_RNA)
where:
Base-Base interactions energy: -785.561
where: short stacking energy: -294.560
Base-Backbone interact. energy: 0.643
local terms energy: -403.902813
where:
bonds (distance) C4'-P energy: -80.611
bonds (distance) P-C4' energy: -77.333
flat angles C4'-P-C4' energy: -84.805
flat angles P-C4'-P energy: -63.195
tors. eta vs tors. theta energy: -97.958
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1242.016933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.016933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.061724 (E_RNA)
where:
Base-Base interactions energy: -856.049
where: short stacking energy: -323.698
Base-Backbone interact. energy: -3.155
local terms energy: -386.857085
where:
bonds (distance) C4'-P energy: -71.768
bonds (distance) P-C4' energy: -77.618
flat angles C4'-P-C4' energy: -79.749
flat angles P-C4'-P energy: -51.839
tors. eta vs tors. theta energy: -105.882
Dist. restrs. and SS energy: 4.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1161.312165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.312165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.688471 (E_RNA)
where:
Base-Base interactions energy: -779.100
where: short stacking energy: -313.701
Base-Backbone interact. energy: -0.828
local terms energy: -385.760640
where:
bonds (distance) C4'-P energy: -67.078
bonds (distance) P-C4' energy: -77.458
flat angles C4'-P-C4' energy: -78.653
flat angles P-C4'-P energy: -61.765
tors. eta vs tors. theta energy: -100.808
Dist. restrs. and SS energy: 4.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1047.286268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.286268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.075565 (E_RNA)
where:
Base-Base interactions energy: -676.864
where: short stacking energy: -278.641
Base-Backbone interact. energy: -1.926
local terms energy: -372.285397
where:
bonds (distance) C4'-P energy: -77.836
bonds (distance) P-C4' energy: -75.248
flat angles C4'-P-C4' energy: -82.011
flat angles P-C4'-P energy: -52.494
tors. eta vs tors. theta energy: -84.697
Dist. restrs. and SS energy: 3.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -893.244547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.244547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.859206 (E_RNA)
where:
Base-Base interactions energy: -561.725
where: short stacking energy: -250.694
Base-Backbone interact. energy: -0.039
local terms energy: -338.095421
where:
bonds (distance) C4'-P energy: -65.703
bonds (distance) P-C4' energy: -76.172
flat angles C4'-P-C4' energy: -71.822
flat angles P-C4'-P energy: -51.816
tors. eta vs tors. theta energy: -72.583
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: 7, replica: 1
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -878.330042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.330042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.896065 (E_RNA)
where:
Base-Base interactions energy: -555.643
where: short stacking energy: -226.335
Base-Backbone interact. energy: -2.845
local terms energy: -326.407696
where:
bonds (distance) C4'-P energy: -68.480
bonds (distance) P-C4' energy: -65.353
flat angles C4'-P-C4' energy: -81.167
flat angles P-C4'-P energy: -44.905
tors. eta vs tors. theta energy: -66.503
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: 8, replica: 2
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -825.551379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.551379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.396509 (E_RNA)
where:
Base-Base interactions energy: -523.179
where: short stacking energy: -206.700
Base-Backbone interact. energy: 0.734
local terms energy: -308.951179
where:
bonds (distance) C4'-P energy: -61.386
bonds (distance) P-C4' energy: -73.492
flat angles C4'-P-C4' energy: -73.776
flat angles P-C4'-P energy: -40.540
tors. eta vs tors. theta energy: -59.756
Dist. restrs. and SS energy: 5.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -838.682964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.682964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.113741 (E_RNA)
where:
Base-Base interactions energy: -542.668
where: short stacking energy: -212.278
Base-Backbone interact. energy: -0.691
local terms energy: -298.754935
where:
bonds (distance) C4'-P energy: -71.191
bonds (distance) P-C4' energy: -75.172
flat angles C4'-P-C4' energy: -55.058
flat angles P-C4'-P energy: -44.295
tors. eta vs tors. theta energy: -53.038
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: 10
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -682.383797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.383797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.412249 (E_RNA)
where:
Base-Base interactions energy: -427.907
where: short stacking energy: -177.098
Base-Backbone interact. energy: 0.679
local terms energy: -270.183666
where:
bonds (distance) C4'-P energy: -70.148
bonds (distance) P-C4' energy: -68.990
flat angles C4'-P-C4' energy: -64.462
flat angles P-C4'-P energy: -28.563
tors. eta vs tors. theta energy: -38.021
Dist. restrs. and SS energy: 15.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1321.199443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.199443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.758812 (E_RNA)
where:
Base-Base interactions energy: -880.741
where: short stacking energy: -368.502
Base-Backbone interact. energy: -1.135
local terms energy: -442.883372
where:
bonds (distance) C4'-P energy: -69.521
bonds (distance) P-C4' energy: -87.100
flat angles C4'-P-C4' energy: -91.374
flat angles P-C4'-P energy: -67.526
tors. eta vs tors. theta energy: -127.363
Dist. restrs. and SS energy: 3.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1242.336205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.336205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.050478 (E_RNA)
where:
Base-Base interactions energy: -835.943
where: short stacking energy: -298.536
Base-Backbone interact. energy: -2.674
local terms energy: -407.433445
where:
bonds (distance) C4'-P energy: -79.341
bonds (distance) P-C4' energy: -81.748
flat angles C4'-P-C4' energy: -84.241
flat angles P-C4'-P energy: -63.642
tors. eta vs tors. theta energy: -98.461
Dist. restrs. and SS energy: 3.714 (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: 7
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1150.818074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.818074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.992577 (E_RNA)
where:
Base-Base interactions energy: -768.489
where: short stacking energy: -297.132
Base-Backbone interact. energy: -1.235
local terms energy: -385.268173
where:
bonds (distance) C4'-P energy: -66.341
bonds (distance) P-C4' energy: -75.399
flat angles C4'-P-C4' energy: -87.450
flat angles P-C4'-P energy: -56.451
tors. eta vs tors. theta energy: -99.627
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1137.914048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.914048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.577862 (E_RNA)
where:
Base-Base interactions energy: -761.756
where: short stacking energy: -303.876
Base-Backbone interact. energy: 4.727
local terms energy: -386.548280
where:
bonds (distance) C4'-P energy: -76.043
bonds (distance) P-C4' energy: -81.115
flat angles C4'-P-C4' energy: -79.124
flat angles P-C4'-P energy: -57.121
tors. eta vs tors. theta energy: -93.146
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1024.864995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.864995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.409749 (E_RNA)
where:
Base-Base interactions energy: -680.264
where: short stacking energy: -278.819
Base-Backbone interact. energy: 1.542
local terms energy: -350.688252
where:
bonds (distance) C4'-P energy: -62.623
bonds (distance) P-C4' energy: -73.114
flat angles C4'-P-C4' energy: -80.672
flat angles P-C4'-P energy: -51.670
tors. eta vs tors. theta energy: -82.609
Dist. restrs. and SS energy: 4.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -940.806909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.806909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.391094 (E_RNA)
where:
Base-Base interactions energy: -592.322
where: short stacking energy: -256.942
Base-Backbone interact. energy: 0.402
local terms energy: -353.471161
where:
bonds (distance) C4'-P energy: -67.861
bonds (distance) P-C4' energy: -78.013
flat angles C4'-P-C4' energy: -75.351
flat angles P-C4'-P energy: -42.572
tors. eta vs tors. theta energy: -89.675
Dist. restrs. and SS energy: 4.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -877.740444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.740444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.355573 (E_RNA)
where:
Base-Base interactions energy: -542.419
where: short stacking energy: -241.921
Base-Backbone interact. energy: -0.485
local terms energy: -339.451811
where:
bonds (distance) C4'-P energy: -71.026
bonds (distance) P-C4' energy: -71.890
flat angles C4'-P-C4' energy: -75.731
flat angles P-C4'-P energy: -47.536
tors. eta vs tors. theta energy: -73.269
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: 8, replica: 6
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -840.468925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.468925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.226090 (E_RNA)
where:
Base-Base interactions energy: -558.570
where: short stacking energy: -215.501
Base-Backbone interact. energy: -0.167
local terms energy: -285.489068
where:
bonds (distance) C4'-P energy: -53.088
bonds (distance) P-C4' energy: -69.724
flat angles C4'-P-C4' energy: -69.059
flat angles P-C4'-P energy: -42.023
tors. eta vs tors. theta energy: -51.594
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: 9, replica: 2
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -806.785636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.785636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.774286 (E_RNA)
where:
Base-Base interactions energy: -522.280
where: short stacking energy: -211.794
Base-Backbone interact. energy: 0.119
local terms energy: -290.613473
where:
bonds (distance) C4'-P energy: -63.844
bonds (distance) P-C4' energy: -63.011
flat angles C4'-P-C4' energy: -64.177
flat angles P-C4'-P energy: -43.384
tors. eta vs tors. theta energy: -56.198
Dist. restrs. and SS energy: 5.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -779.262347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.262347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.560354 (E_RNA)
where:
Base-Base interactions energy: -503.834
where: short stacking energy: -210.291
Base-Backbone interact. energy: -0.883
local terms energy: -279.843367
where:
bonds (distance) C4'-P energy: -68.352
bonds (distance) P-C4' energy: -57.451
flat angles C4'-P-C4' energy: -51.088
flat angles P-C4'-P energy: -43.189
tors. eta vs tors. theta energy: -59.764
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: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1315.415487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.415487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.603356 (E_RNA)
where:
Base-Base interactions energy: -882.735
where: short stacking energy: -358.510
Base-Backbone interact. energy: -1.020
local terms energy: -437.847660
where:
bonds (distance) C4'-P energy: -85.087
bonds (distance) P-C4' energy: -84.976
flat angles C4'-P-C4' energy: -82.173
flat angles P-C4'-P energy: -66.994
tors. eta vs tors. theta energy: -118.619
Dist. restrs. and SS energy: 6.188 (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: 3
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1230.463137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.463137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.998695 (E_RNA)
where:
Base-Base interactions energy: -834.560
where: short stacking energy: -308.854
Base-Backbone interact. energy: -0.201
local terms energy: -401.237065
where:
bonds (distance) C4'-P energy: -80.884
bonds (distance) P-C4' energy: -77.214
flat angles C4'-P-C4' energy: -89.586
flat angles P-C4'-P energy: -57.105
tors. eta vs tors. theta energy: -96.448
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: 3, replica: 9
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1209.493184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.493184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.856417 (E_RNA)
where:
Base-Base interactions energy: -799.514
where: short stacking energy: -329.186
Base-Backbone interact. energy: -1.153
local terms energy: -415.189177
where:
bonds (distance) C4'-P energy: -86.680
bonds (distance) P-C4' energy: -82.076
flat angles C4'-P-C4' energy: -78.997
flat angles P-C4'-P energy: -52.814
tors. eta vs tors. theta energy: -114.623
Dist. restrs. and SS energy: 6.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1149.131964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.131964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.618368 (E_RNA)
where:
Base-Base interactions energy: -779.335
where: short stacking energy: -331.085
Base-Backbone interact. energy: -0.509
local terms energy: -372.775027
where:
bonds (distance) C4'-P energy: -71.069
bonds (distance) P-C4' energy: -64.347
flat angles C4'-P-C4' energy: -82.456
flat angles P-C4'-P energy: -52.526
tors. eta vs tors. theta energy: -102.378
Dist. restrs. and SS energy: 3.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1015.404589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.404589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.571728 (E_RNA)
where:
Base-Base interactions energy: -681.008
where: short stacking energy: -286.013
Base-Backbone interact. energy: -0.996
local terms energy: -339.567672
where:
bonds (distance) C4'-P energy: -67.211
bonds (distance) P-C4' energy: -60.120
flat angles C4'-P-C4' energy: -78.781
flat angles P-C4'-P energy: -48.904
tors. eta vs tors. theta energy: -84.551
Dist. restrs. and SS energy: 6.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -954.013195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.013195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.708800 (E_RNA)
where:
Base-Base interactions energy: -614.332
where: short stacking energy: -254.706
Base-Backbone interact. energy: 0.630
local terms energy: -346.007236
where:
bonds (distance) C4'-P energy: -64.552
bonds (distance) P-C4' energy: -65.796
flat angles C4'-P-C4' energy: -82.535
flat angles P-C4'-P energy: -58.102
tors. eta vs tors. theta energy: -75.023
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: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -881.333681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.333681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.543029 (E_RNA)
where:
Base-Base interactions energy: -579.921
where: short stacking energy: -241.547
Base-Backbone interact. energy: -2.700
local terms energy: -302.921191
where:
bonds (distance) C4'-P energy: -66.966
bonds (distance) P-C4' energy: -54.508
flat angles C4'-P-C4' energy: -76.893
flat angles P-C4'-P energy: -38.894
tors. eta vs tors. theta energy: -65.661
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: 8, replica: 5
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -787.684100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.684100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.909336 (E_RNA)
where:
Base-Base interactions energy: -493.989
where: short stacking energy: -209.742
Base-Backbone interact. energy: 0.942
local terms energy: -301.862356
where:
bonds (distance) C4'-P energy: -66.156
bonds (distance) P-C4' energy: -74.971
flat angles C4'-P-C4' energy: -56.370
flat angles P-C4'-P energy: -44.521
tors. eta vs tors. theta energy: -59.845
Dist. restrs. and SS energy: 7.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -763.320021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.320021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.605709 (E_RNA)
where:
Base-Base interactions energy: -480.289
where: short stacking energy: -193.187
Base-Backbone interact. energy: -0.917
local terms energy: -290.400097
where:
bonds (distance) C4'-P energy: -66.836
bonds (distance) P-C4' energy: -65.517
flat angles C4'-P-C4' energy: -63.436
flat angles P-C4'-P energy: -42.024
tors. eta vs tors. theta energy: -52.587
Dist. restrs. and SS energy: 8.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -740.891029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.891029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.043682 (E_RNA)
where:
Base-Base interactions energy: -482.463
where: short stacking energy: -197.513
Base-Backbone interact. energy: -1.023
local terms energy: -265.557377
where:
bonds (distance) C4'-P energy: -57.211
bonds (distance) P-C4' energy: -54.237
flat angles C4'-P-C4' energy: -52.760
flat angles P-C4'-P energy: -46.702
tors. eta vs tors. theta energy: -54.647
Dist. restrs. and SS energy: 8.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1324.736965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.736965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.733220 (E_RNA)
where:
Base-Base interactions energy: -905.158
where: short stacking energy: -358.636
Base-Backbone interact. energy: 2.532
local terms energy: -426.107168
where:
bonds (distance) C4'-P energy: -79.552
bonds (distance) P-C4' energy: -72.139
flat angles C4'-P-C4' energy: -89.526
flat angles P-C4'-P energy: -65.979
tors. eta vs tors. theta energy: -118.911
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: 2, replica: 9
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1245.804628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.804628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.116563 (E_RNA)
where:
Base-Base interactions energy: -829.485
where: short stacking energy: -345.347
Base-Backbone interact. energy: -0.402
local terms energy: -420.229115
where:
bonds (distance) C4'-P energy: -77.551
bonds (distance) P-C4' energy: -87.204
flat angles C4'-P-C4' energy: -85.576
flat angles P-C4'-P energy: -57.371
tors. eta vs tors. theta energy: -112.528
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1218.097846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.097846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.454687 (E_RNA)
where:
Base-Base interactions energy: -833.788
where: short stacking energy: -306.519
Base-Backbone interact. energy: -3.391
local terms energy: -385.276196
where:
bonds (distance) C4'-P energy: -83.241
bonds (distance) P-C4' energy: -81.665
flat angles C4'-P-C4' energy: -77.709
flat angles P-C4'-P energy: -45.696
tors. eta vs tors. theta energy: -96.964
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: 4, replica: 7
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1149.198000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.198000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.705792 (E_RNA)
where:
Base-Base interactions energy: -766.299
where: short stacking energy: -306.153
Base-Backbone interact. energy: 0.448
local terms energy: -387.854877
where:
bonds (distance) C4'-P energy: -77.080
bonds (distance) P-C4' energy: -66.537
flat angles C4'-P-C4' energy: -75.672
flat angles P-C4'-P energy: -61.989
tors. eta vs tors. theta energy: -106.577
Dist. restrs. and SS energy: 4.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -968.864756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.864756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.611770 (E_RNA)
where:
Base-Base interactions energy: -655.672
where: short stacking energy: -257.616
Base-Backbone interact. energy: 0.065
local terms energy: -317.004583
where:
bonds (distance) C4'-P energy: -69.219
bonds (distance) P-C4' energy: -55.962
flat angles C4'-P-C4' energy: -76.753
flat angles P-C4'-P energy: -42.667
tors. eta vs tors. theta energy: -72.403
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: 6, replica: 1
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -911.596758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.596758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.725392 (E_RNA)
where:
Base-Base interactions energy: -559.302
where: short stacking energy: -256.033
Base-Backbone interact. energy: -1.711
local terms energy: -357.712461
where:
bonds (distance) C4'-P energy: -80.379
bonds (distance) P-C4' energy: -78.686
flat angles C4'-P-C4' energy: -73.299
flat angles P-C4'-P energy: -56.488
tors. eta vs tors. theta energy: -68.860
Dist. restrs. and SS energy: 7.129 (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: 6
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -873.424494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.424494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.566458 (E_RNA)
where:
Base-Base interactions energy: -533.789
where: short stacking energy: -221.686
Base-Backbone interact. energy: -2.414
local terms energy: -340.363425
where:
bonds (distance) C4'-P energy: -78.062
bonds (distance) P-C4' energy: -69.589
flat angles C4'-P-C4' energy: -78.060
flat angles P-C4'-P energy: -44.730
tors. eta vs tors. theta energy: -69.923
Dist. restrs. and SS energy: 3.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -841.841744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.841744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.272404 (E_RNA)
where:
Base-Base interactions energy: -550.019
where: short stacking energy: -222.310
Base-Backbone interact. energy: 0.418
local terms energy: -298.671204
where:
bonds (distance) C4'-P energy: -55.829
bonds (distance) P-C4' energy: -72.978
flat angles C4'-P-C4' energy: -69.849
flat angles P-C4'-P energy: -36.811
tors. eta vs tors. theta energy: -63.203
Dist. restrs. and SS energy: 6.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -779.460338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.460338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.343192 (E_RNA)
where:
Base-Base interactions energy: -487.475
where: short stacking energy: -191.934
Base-Backbone interact. energy: -0.994
local terms energy: -299.874558
where:
bonds (distance) C4'-P energy: -65.707
bonds (distance) P-C4' energy: -59.168
flat angles C4'-P-C4' energy: -74.736
flat angles P-C4'-P energy: -44.306
tors. eta vs tors. theta energy: -55.959
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: 10, replica: 2
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -758.768386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.768386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.299442 (E_RNA)
where:
Base-Base interactions energy: -495.313
where: short stacking energy: -202.761
Base-Backbone interact. energy: -0.334
local terms energy: -267.652357
where:
bonds (distance) C4'-P energy: -57.638
bonds (distance) P-C4' energy: -59.541
flat angles C4'-P-C4' energy: -61.712
flat angles P-C4'-P energy: -37.004
tors. eta vs tors. theta energy: -51.757
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1318.081708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.081708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.311112 (E_RNA)
where:
Base-Base interactions energy: -895.264
where: short stacking energy: -356.893
Base-Backbone interact. energy: -0.633
local terms energy: -426.414529
where:
bonds (distance) C4'-P energy: -82.760
bonds (distance) P-C4' energy: -81.614
flat angles C4'-P-C4' energy: -81.302
flat angles P-C4'-P energy: -64.965
tors. eta vs tors. theta energy: -115.774
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: 2, replica: 9
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1243.764145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.764145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.474569 (E_RNA)
where:
Base-Base interactions energy: -842.877
where: short stacking energy: -342.784
Base-Backbone interact. energy: -2.594
local terms energy: -407.003818
where:
bonds (distance) C4'-P energy: -77.427
bonds (distance) P-C4' energy: -82.268
flat angles C4'-P-C4' energy: -76.864
flat angles P-C4'-P energy: -65.387
tors. eta vs tors. theta energy: -105.057
Dist. restrs. and SS energy: 8.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1206.677501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.677501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.979617 (E_RNA)
where:
Base-Base interactions energy: -841.406
where: short stacking energy: -310.760
Base-Backbone interact. energy: -0.270
local terms energy: -368.304500
where:
bonds (distance) C4'-P energy: -66.947
bonds (distance) P-C4' energy: -71.430
flat angles C4'-P-C4' energy: -78.994
flat angles P-C4'-P energy: -53.239
tors. eta vs tors. theta energy: -97.694
Dist. restrs. and SS energy: 3.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1143.066805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.066805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.744858 (E_RNA)
where:
Base-Base interactions energy: -758.232
where: short stacking energy: -297.139
Base-Backbone interact. energy: 0.315
local terms energy: -389.827560
where:
bonds (distance) C4'-P energy: -77.933
bonds (distance) P-C4' energy: -66.267
flat angles C4'-P-C4' energy: -83.968
flat angles P-C4'-P energy: -57.835
tors. eta vs tors. theta energy: -103.824
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -994.232849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.232849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.376628 (E_RNA)
where:
Base-Base interactions energy: -643.754
where: short stacking energy: -266.600
Base-Backbone interact. energy: 1.800
local terms energy: -356.422889
where:
bonds (distance) C4'-P energy: -64.398
bonds (distance) P-C4' energy: -77.064
flat angles C4'-P-C4' energy: -80.375
flat angles P-C4'-P energy: -56.851
tors. eta vs tors. theta energy: -77.735
Dist. restrs. and SS energy: 4.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -935.913779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.913779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.814292 (E_RNA)
where:
Base-Base interactions energy: -608.258
where: short stacking energy: -250.743
Base-Backbone interact. energy: -0.110
local terms energy: -333.446288
where:
bonds (distance) C4'-P energy: -60.677
bonds (distance) P-C4' energy: -70.350
flat angles C4'-P-C4' energy: -74.534
flat angles P-C4'-P energy: -45.595
tors. eta vs tors. theta energy: -82.292
Dist. restrs. and SS energy: 5.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -842.627813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.627813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.379602 (E_RNA)
where:
Base-Base interactions energy: -530.522
where: short stacking energy: -233.344
Base-Backbone interact. energy: -0.451
local terms energy: -320.407012
where:
bonds (distance) C4'-P energy: -62.256
bonds (distance) P-C4' energy: -65.780
flat angles C4'-P-C4' energy: -79.442
flat angles P-C4'-P energy: -55.809
tors. eta vs tors. theta energy: -57.120
Dist. restrs. and SS energy: 8.752 (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: 6
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -869.232702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.232702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.361896 (E_RNA)
where:
Base-Base interactions energy: -566.183
where: short stacking energy: -240.697
Base-Backbone interact. energy: -0.966
local terms energy: -311.213236
where:
bonds (distance) C4'-P energy: -61.294
bonds (distance) P-C4' energy: -58.829
flat angles C4'-P-C4' energy: -75.804
flat angles P-C4'-P energy: -48.258
tors. eta vs tors. theta energy: -67.029
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: 9, replica: 2
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -760.735223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.735223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.810504 (E_RNA)
where:
Base-Base interactions energy: -503.758
where: short stacking energy: -190.980
Base-Backbone interact. energy: 1.175
local terms energy: -262.227714
where:
bonds (distance) C4'-P energy: -58.775
bonds (distance) P-C4' energy: -59.587
flat angles C4'-P-C4' energy: -62.314
flat angles P-C4'-P energy: -42.572
tors. eta vs tors. theta energy: -38.979
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -744.585464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.585464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.894104 (E_RNA)
where:
Base-Base interactions energy: -483.936
where: short stacking energy: -198.919
Base-Backbone interact. energy: 4.568
local terms energy: -270.525885
where:
bonds (distance) C4'-P energy: -63.284
bonds (distance) P-C4' energy: -55.824
flat angles C4'-P-C4' energy: -56.280
flat angles P-C4'-P energy: -46.721
tors. eta vs tors. theta energy: -48.417
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: 1, replica: 4
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1324.962094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.962094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.227608 (E_RNA)
where:
Base-Base interactions energy: -925.630
where: short stacking energy: -370.750
Base-Backbone interact. energy: -2.318
local terms energy: -401.279918
where:
bonds (distance) C4'-P energy: -70.759
bonds (distance) P-C4' energy: -73.538
flat angles C4'-P-C4' energy: -74.299
flat angles P-C4'-P energy: -60.349
tors. eta vs tors. theta energy: -122.334
Dist. restrs. and SS energy: 4.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1224.875249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.875249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.571215 (E_RNA)
where:
Base-Base interactions energy: -847.975
where: short stacking energy: -345.290
Base-Backbone interact. energy: -1.000
local terms energy: -384.597089
where:
bonds (distance) C4'-P energy: -69.249
bonds (distance) P-C4' energy: -71.412
flat angles C4'-P-C4' energy: -85.253
flat angles P-C4'-P energy: -52.115
tors. eta vs tors. theta energy: -106.569
Dist. restrs. and SS energy: 8.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1186.764293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.764293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.025090 (E_RNA)
where:
Base-Base interactions energy: -815.677
where: short stacking energy: -328.605
Base-Backbone interact. energy: -1.274
local terms energy: -375.074657
where:
bonds (distance) C4'-P energy: -74.186
bonds (distance) P-C4' energy: -69.865
flat angles C4'-P-C4' energy: -67.664
flat angles P-C4'-P energy: -57.451
tors. eta vs tors. theta energy: -105.908
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: 4, replica: 7
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1114.414000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.414000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.801047 (E_RNA)
where:
Base-Base interactions energy: -749.724
where: short stacking energy: -307.654
Base-Backbone interact. energy: 0.933
local terms energy: -369.010243
where:
bonds (distance) C4'-P energy: -60.973
bonds (distance) P-C4' energy: -71.881
flat angles C4'-P-C4' energy: -86.656
flat angles P-C4'-P energy: -50.949
tors. eta vs tors. theta energy: -98.551
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: 5, replica: 8
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1027.796950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.379131 (E_RNA)
where:
Base-Base interactions energy: -669.700
where: short stacking energy: -269.796
Base-Backbone interact. energy: -1.493
local terms energy: -360.185845
where:
bonds (distance) C4'-P energy: -65.300
bonds (distance) P-C4' energy: -83.412
flat angles C4'-P-C4' energy: -76.471
flat angles P-C4'-P energy: -53.403
tors. eta vs tors. theta energy: -81.601
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: 6, replica: 1
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -927.815087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.815087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.450315 (E_RNA)
where:
Base-Base interactions energy: -577.369
where: short stacking energy: -242.451
Base-Backbone interact. energy: -0.403
local terms energy: -354.678182
where:
bonds (distance) C4'-P energy: -79.068
bonds (distance) P-C4' energy: -77.454
flat angles C4'-P-C4' energy: -70.949
flat angles P-C4'-P energy: -38.261
tors. eta vs tors. theta energy: -88.947
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: 7, replica: 5
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -866.959233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.959233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.591805 (E_RNA)
where:
Base-Base interactions energy: -573.029
where: short stacking energy: -242.598
Base-Backbone interact. energy: 0.231
local terms energy: -298.794219
where:
bonds (distance) C4'-P energy: -56.711
bonds (distance) P-C4' energy: -64.410
flat angles C4'-P-C4' energy: -72.425
flat angles P-C4'-P energy: -33.048
tors. eta vs tors. theta energy: -72.200
Dist. restrs. and SS energy: 4.633 (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: 2
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -832.828272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.828272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.054998 (E_RNA)
where:
Base-Base interactions energy: -529.867
where: short stacking energy: -228.781
Base-Backbone interact. energy: -0.324
local terms energy: -308.864363
where:
bonds (distance) C4'-P energy: -63.841
bonds (distance) P-C4' energy: -58.176
flat angles C4'-P-C4' energy: -73.679
flat angles P-C4'-P energy: -51.577
tors. eta vs tors. theta energy: -61.591
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: 9, replica: 6
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -838.081755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.081755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.050285 (E_RNA)
where:
Base-Base interactions energy: -573.793
where: short stacking energy: -231.370
Base-Backbone interact. energy: 1.150
local terms energy: -274.406409
where:
bonds (distance) C4'-P energy: -57.404
bonds (distance) P-C4' energy: -50.180
flat angles C4'-P-C4' energy: -69.988
flat angles P-C4'-P energy: -31.691
tors. eta vs tors. theta energy: -65.143
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: 10
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -685.047183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.047183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.512994 (E_RNA)
where:
Base-Base interactions energy: -405.594
where: short stacking energy: -161.458
Base-Backbone interact. energy: 1.742
local terms energy: -292.660676
where:
bonds (distance) C4'-P energy: -67.488
bonds (distance) P-C4' energy: -70.885
flat angles C4'-P-C4' energy: -70.016
flat angles P-C4'-P energy: -40.406
tors. eta vs tors. theta energy: -43.866
Dist. restrs. and SS energy: 11.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1320.054717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.054717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.195843 (E_RNA)
where:
Base-Base interactions energy: -891.294
where: short stacking energy: -366.806
Base-Backbone interact. energy: -0.112
local terms energy: -432.790447
where:
bonds (distance) C4'-P energy: -83.248
bonds (distance) P-C4' energy: -74.078
flat angles C4'-P-C4' energy: -88.469
flat angles P-C4'-P energy: -64.214
tors. eta vs tors. theta energy: -122.782
Dist. restrs. and SS energy: 4.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1255.733820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.733820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.669032 (E_RNA)
where:
Base-Base interactions energy: -845.539
where: short stacking energy: -346.187
Base-Backbone interact. energy: -1.221
local terms energy: -413.908230
where:
bonds (distance) C4'-P energy: -78.371
bonds (distance) P-C4' energy: -70.184
flat angles C4'-P-C4' energy: -82.685
flat angles P-C4'-P energy: -67.488
tors. eta vs tors. theta energy: -115.180
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: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1209.716638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.716638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.599467 (E_RNA)
where:
Base-Base interactions energy: -829.062
where: short stacking energy: -321.724
Base-Backbone interact. energy: 0.514
local terms energy: -385.051415
where:
bonds (distance) C4'-P energy: -78.268
bonds (distance) P-C4' energy: -69.028
flat angles C4'-P-C4' energy: -87.711
flat angles P-C4'-P energy: -53.164
tors. eta vs tors. theta energy: -96.880
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1128.966293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.966293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.715976 (E_RNA)
where:
Base-Base interactions energy: -757.903
where: short stacking energy: -308.635
Base-Backbone interact. energy: -0.943
local terms energy: -373.869700
where:
bonds (distance) C4'-P energy: -71.929
bonds (distance) P-C4' energy: -71.375
flat angles C4'-P-C4' energy: -74.220
flat angles P-C4'-P energy: -56.740
tors. eta vs tors. theta energy: -99.605
Dist. restrs. and SS energy: 3.750 (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: 8
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1045.434373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.434373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.917211 (E_RNA)
where:
Base-Base interactions energy: -694.287
where: short stacking energy: -267.098
Base-Backbone interact. energy: 0.915
local terms energy: -356.544754
where:
bonds (distance) C4'-P energy: -77.259
bonds (distance) P-C4' energy: -75.384
flat angles C4'-P-C4' energy: -59.651
flat angles P-C4'-P energy: -48.906
tors. eta vs tors. theta energy: -95.345
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: 6, replica: 1
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -947.003568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.003568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.158971 (E_RNA)
where:
Base-Base interactions energy: -608.982
where: short stacking energy: -227.422
Base-Backbone interact. energy: 1.661
local terms energy: -344.838028
where:
bonds (distance) C4'-P energy: -77.055
bonds (distance) P-C4' energy: -70.727
flat angles C4'-P-C4' energy: -79.230
flat angles P-C4'-P energy: -46.472
tors. eta vs tors. theta energy: -71.355
Dist. restrs. and SS energy: 5.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -886.677155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.677155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.414621 (E_RNA)
where:
Base-Base interactions energy: -545.710
where: short stacking energy: -233.782
Base-Backbone interact. energy: -0.951
local terms energy: -343.754095
where:
bonds (distance) C4'-P energy: -64.613
bonds (distance) P-C4' energy: -63.875
flat angles C4'-P-C4' energy: -77.294
flat angles P-C4'-P energy: -57.378
tors. eta vs tors. theta energy: -80.593
Dist. restrs. and SS energy: 3.737 (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: 5
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -835.256047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.256047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.726277 (E_RNA)
where:
Base-Base interactions energy: -538.005
where: short stacking energy: -226.309
Base-Backbone interact. energy: 3.726
local terms energy: -305.447526
where:
bonds (distance) C4'-P energy: -65.600
bonds (distance) P-C4' energy: -66.805
flat angles C4'-P-C4' energy: -67.046
flat angles P-C4'-P energy: -48.701
tors. eta vs tors. theta energy: -57.295
Dist. restrs. and SS energy: 4.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -853.317195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.317195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.012520 (E_RNA)
where:
Base-Base interactions energy: -554.132
where: short stacking energy: -218.224
Base-Backbone interact. energy: -0.536
local terms energy: -302.345334
where:
bonds (distance) C4'-P energy: -66.507
bonds (distance) P-C4' energy: -62.611
flat angles C4'-P-C4' energy: -69.783
flat angles P-C4'-P energy: -51.233
tors. eta vs tors. theta energy: -52.211
Dist. restrs. and SS energy: 3.695 (S_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: 236
Temperature: 1.350000
Total energy: -699.970328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.970328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.309364 (E_RNA)
where:
Base-Base interactions energy: -428.940
where: short stacking energy: -171.994
Base-Backbone interact. energy: -1.216
local terms energy: -282.152933
where:
bonds (distance) C4'-P energy: -68.493
bonds (distance) P-C4' energy: -67.510
flat angles C4'-P-C4' energy: -77.638
flat angles P-C4'-P energy: -19.195
tors. eta vs tors. theta energy: -49.316
Dist. restrs. and SS energy: 12.339 (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: 4
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1337.615360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.615360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.703944 (E_RNA)
where:
Base-Base interactions energy: -908.548
where: short stacking energy: -355.810
Base-Backbone interact. energy: 0.422
local terms energy: -433.578090
where:
bonds (distance) C4'-P energy: -79.685
bonds (distance) P-C4' energy: -88.555
flat angles C4'-P-C4' energy: -84.138
flat angles P-C4'-P energy: -58.815
tors. eta vs tors. theta energy: -122.384
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1242.814942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.814942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.116126 (E_RNA)
where:
Base-Base interactions energy: -833.161
where: short stacking energy: -332.447
Base-Backbone interact. energy: 0.849
local terms energy: -416.803678
where:
bonds (distance) C4'-P energy: -78.372
bonds (distance) P-C4' energy: -76.618
flat angles C4'-P-C4' energy: -88.742
flat angles P-C4'-P energy: -60.248
tors. eta vs tors. theta energy: -112.823
Dist. restrs. and SS energy: 6.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1206.093030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.093030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.575233 (E_RNA)
where:
Base-Base interactions energy: -837.562
where: short stacking energy: -317.435
Base-Backbone interact. energy: -0.113
local terms energy: -371.900119
where:
bonds (distance) C4'-P energy: -77.023
bonds (distance) P-C4' energy: -69.136
flat angles C4'-P-C4' energy: -76.708
flat angles P-C4'-P energy: -52.163
tors. eta vs tors. theta energy: -96.870
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1130.614699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.614699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.686239 (E_RNA)
where:
Base-Base interactions energy: -761.877
where: short stacking energy: -317.407
Base-Backbone interact. energy: -1.285
local terms energy: -372.524397
where:
bonds (distance) C4'-P energy: -64.518
bonds (distance) P-C4' energy: -74.826
flat angles C4'-P-C4' energy: -79.010
flat angles P-C4'-P energy: -53.897
tors. eta vs tors. theta energy: -100.274
Dist. restrs. and SS energy: 5.072 (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: 8
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1039.669021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.669021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.037342 (E_RNA)
where:
Base-Base interactions energy: -712.993
where: short stacking energy: -272.369
Base-Backbone interact. energy: 0.600
local terms energy: -331.644250
where:
bonds (distance) C4'-P energy: -57.247
bonds (distance) P-C4' energy: -71.730
flat angles C4'-P-C4' energy: -68.882
flat angles P-C4'-P energy: -52.093
tors. eta vs tors. theta energy: -81.693
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: 6, replica: 1
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -925.499458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.499458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.226276 (E_RNA)
where:
Base-Base interactions energy: -612.809
where: short stacking energy: -254.525
Base-Backbone interact. energy: 0.777
local terms energy: -319.194425
where:
bonds (distance) C4'-P energy: -63.241
bonds (distance) P-C4' energy: -68.076
flat angles C4'-P-C4' energy: -71.133
flat angles P-C4'-P energy: -46.032
tors. eta vs tors. theta energy: -70.712
Dist. restrs. and SS energy: 5.727 (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: 2
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -851.052689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.052689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.827115 (E_RNA)
where:
Base-Base interactions energy: -545.231
where: short stacking energy: -222.804
Base-Backbone interact. energy: 1.101
local terms energy: -311.697485
where:
bonds (distance) C4'-P energy: -66.852
bonds (distance) P-C4' energy: -64.995
flat angles C4'-P-C4' energy: -75.098
flat angles P-C4'-P energy: -45.695
tors. eta vs tors. theta energy: -59.058
Dist. restrs. and SS energy: 4.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -827.019948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.019948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.259026 (E_RNA)
where:
Base-Base interactions energy: -514.667
where: short stacking energy: -221.768
Base-Backbone interact. energy: 2.871
local terms energy: -319.463452
where:
bonds (distance) C4'-P energy: -63.332
bonds (distance) P-C4' energy: -79.313
flat angles C4'-P-C4' energy: -62.454
flat angles P-C4'-P energy: -45.662
tors. eta vs tors. theta energy: -68.702
Dist. restrs. and SS energy: 4.239 (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: 237
Temperature: 1.300000
Total energy: -809.097126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.097126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.407747 (E_RNA)
where:
Base-Base interactions energy: -527.969
where: short stacking energy: -237.540
Base-Backbone interact. energy: -1.370
local terms energy: -286.069436
where:
bonds (distance) C4'-P energy: -57.219
bonds (distance) P-C4' energy: -62.865
flat angles C4'-P-C4' energy: -64.837
flat angles P-C4'-P energy: -33.066
tors. eta vs tors. theta energy: -68.082
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -728.633434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.633434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.459232 (E_RNA)
where:
Base-Base interactions energy: -474.580
where: short stacking energy: -177.256
Base-Backbone interact. energy: -0.549
local terms energy: -259.330882
where:
bonds (distance) C4'-P energy: -56.733
bonds (distance) P-C4' energy: -54.283
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -29.941
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 5.826 (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: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1311.651044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.651044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.640220 (E_RNA)
where:
Base-Base interactions energy: -890.947
where: short stacking energy: -347.994
Base-Backbone interact. energy: -2.981
local terms energy: -421.712553
where:
bonds (distance) C4'-P energy: -78.643
bonds (distance) P-C4' energy: -72.549
flat angles C4'-P-C4' energy: -92.938
flat angles P-C4'-P energy: -62.120
tors. eta vs tors. theta energy: -115.463
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: 2, replica: 9
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1236.958418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.958418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.246620 (E_RNA)
where:
Base-Base interactions energy: -828.582
where: short stacking energy: -337.667
Base-Backbone interact. energy: -0.656
local terms energy: -413.008291
where:
bonds (distance) C4'-P energy: -71.790
bonds (distance) P-C4' energy: -76.383
flat angles C4'-P-C4' energy: -89.629
flat angles P-C4'-P energy: -67.731
tors. eta vs tors. theta energy: -107.475
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: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1207.563137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.563137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.215572 (E_RNA)
where:
Base-Base interactions energy: -830.860
where: short stacking energy: -309.802
Base-Backbone interact. energy: -3.069
local terms energy: -377.286535
where:
bonds (distance) C4'-P energy: -83.289
bonds (distance) P-C4' energy: -75.684
flat angles C4'-P-C4' energy: -81.255
flat angles P-C4'-P energy: -39.909
tors. eta vs tors. theta energy: -97.150
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: 4, replica: 7
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1148.354412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.572917 (E_RNA)
where:
Base-Base interactions energy: -759.663
where: short stacking energy: -305.568
Base-Backbone interact. energy: -1.504
local terms energy: -392.405977
where:
bonds (distance) C4'-P energy: -73.916
bonds (distance) P-C4' energy: -80.811
flat angles C4'-P-C4' energy: -81.530
flat angles P-C4'-P energy: -50.688
tors. eta vs tors. theta energy: -105.462
Dist. restrs. and SS energy: 5.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1031.138632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.138632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.660783 (E_RNA)
where:
Base-Base interactions energy: -693.518
where: short stacking energy: -269.295
Base-Backbone interact. energy: -1.749
local terms energy: -340.394400
where:
bonds (distance) C4'-P energy: -72.198
bonds (distance) P-C4' energy: -65.464
flat angles C4'-P-C4' energy: -79.025
flat angles P-C4'-P energy: -48.512
tors. eta vs tors. theta energy: -75.196
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: 6, replica: 1
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -887.315915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.315915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.475531 (E_RNA)
where:
Base-Base interactions energy: -557.733
where: short stacking energy: -247.126
Base-Backbone interact. energy: 5.045
local terms energy: -339.787617
where:
bonds (distance) C4'-P energy: -71.621
bonds (distance) P-C4' energy: -82.482
flat angles C4'-P-C4' energy: -69.366
flat angles P-C4'-P energy: -43.406
tors. eta vs tors. theta energy: -72.913
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: 7, replica: 5
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -875.062155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.062155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.904998 (E_RNA)
where:
Base-Base interactions energy: -571.740
where: short stacking energy: -250.608
Base-Backbone interact. energy: 7.874
local terms energy: -315.039288
where:
bonds (distance) C4'-P energy: -53.922
bonds (distance) P-C4' energy: -63.085
flat angles C4'-P-C4' energy: -74.323
flat angles P-C4'-P energy: -53.841
tors. eta vs tors. theta energy: -69.869
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -813.396586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.396586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.511602 (E_RNA)
where:
Base-Base interactions energy: -514.195
where: short stacking energy: -194.489
Base-Backbone interact. energy: 0.478
local terms energy: -305.794405
where:
bonds (distance) C4'-P energy: -67.655
bonds (distance) P-C4' energy: -68.471
flat angles C4'-P-C4' energy: -61.389
flat angles P-C4'-P energy: -49.724
tors. eta vs tors. theta energy: -58.557
Dist. restrs. and SS energy: 6.115 (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: 10
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -798.023461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.023461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.834109 (E_RNA)
where:
Base-Base interactions energy: -503.100
where: short stacking energy: -204.536
Base-Backbone interact. energy: -1.443
local terms energy: -298.291007
where:
bonds (distance) C4'-P energy: -70.365
bonds (distance) P-C4' energy: -66.158
flat angles C4'-P-C4' energy: -55.537
flat angles P-C4'-P energy: -38.542
tors. eta vs tors. theta energy: -67.689
Dist. restrs. and SS energy: 4.811 (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: 6
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -755.879305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.879305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.281000 (E_RNA)
where:
Base-Base interactions energy: -480.584
where: short stacking energy: -191.969
Base-Backbone interact. energy: -0.063
local terms energy: -283.633998
where:
bonds (distance) C4'-P energy: -72.486
bonds (distance) P-C4' energy: -64.371
flat angles C4'-P-C4' energy: -56.255
flat angles P-C4'-P energy: -37.906
tors. eta vs tors. theta energy: -52.616
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: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1310.074413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.074413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.898758 (E_RNA)
where:
Base-Base interactions energy: -884.175
where: short stacking energy: -351.768
Base-Backbone interact. energy: -1.436
local terms energy: -430.287925
where:
bonds (distance) C4'-P energy: -72.884
bonds (distance) P-C4' energy: -80.300
flat angles C4'-P-C4' energy: -89.411
flat angles P-C4'-P energy: -67.075
tors. eta vs tors. theta energy: -120.616
Dist. restrs. and SS energy: 5.824 (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: 3
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1204.523671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.523671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.607837 (E_RNA)
where:
Base-Base interactions energy: -804.697
where: short stacking energy: -305.104
Base-Backbone interact. energy: -4.098
local terms energy: -399.813179
where:
bonds (distance) C4'-P energy: -72.553
bonds (distance) P-C4' energy: -76.666
flat angles C4'-P-C4' energy: -89.172
flat angles P-C4'-P energy: -54.650
tors. eta vs tors. theta energy: -106.771
Dist. restrs. and SS energy: 4.084 (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: 9
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1186.432376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.432376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.963998 (E_RNA)
where:
Base-Base interactions energy: -808.121
where: short stacking energy: -333.035
Base-Backbone interact. energy: -0.651
local terms energy: -382.191736
where:
bonds (distance) C4'-P energy: -79.976
bonds (distance) P-C4' energy: -79.099
flat angles C4'-P-C4' energy: -75.633
flat angles P-C4'-P energy: -39.538
tors. eta vs tors. theta energy: -107.946
Dist. restrs. and SS energy: 4.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1145.318642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.318642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.069886 (E_RNA)
where:
Base-Base interactions energy: -757.140
where: short stacking energy: -301.789
Base-Backbone interact. energy: 1.569
local terms energy: -393.499375
where:
bonds (distance) C4'-P energy: -66.087
bonds (distance) P-C4' energy: -80.527
flat angles C4'-P-C4' energy: -84.069
flat angles P-C4'-P energy: -53.652
tors. eta vs tors. theta energy: -109.165
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1018.700672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.700672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.913797 (E_RNA)
where:
Base-Base interactions energy: -699.426
where: short stacking energy: -284.640
Base-Backbone interact. energy: -2.071
local terms energy: -321.416546
where:
bonds (distance) C4'-P energy: -73.499
bonds (distance) P-C4' energy: -65.398
flat angles C4'-P-C4' energy: -73.814
flat angles P-C4'-P energy: -35.976
tors. eta vs tors. theta energy: -72.730
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: 6, replica: 1
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -891.648556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.648556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.404156 (E_RNA)
where:
Base-Base interactions energy: -552.213
where: short stacking energy: -231.408
Base-Backbone interact. energy: -1.146
local terms energy: -345.044476
where:
bonds (distance) C4'-P energy: -73.507
bonds (distance) P-C4' energy: -77.300
flat angles C4'-P-C4' energy: -75.072
flat angles P-C4'-P energy: -43.119
tors. eta vs tors. theta energy: -76.048
Dist. restrs. and SS energy: 6.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -854.622406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.622406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.302532 (E_RNA)
where:
Base-Base interactions energy: -553.873
where: short stacking energy: -240.496
Base-Backbone interact. energy: 0.463
local terms energy: -307.892608
where:
bonds (distance) C4'-P energy: -65.169
bonds (distance) P-C4' energy: -69.448
flat angles C4'-P-C4' energy: -71.118
flat angles P-C4'-P energy: -37.030
tors. eta vs tors. theta energy: -65.127
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: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -817.446993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.446993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.415964 (E_RNA)
where:
Base-Base interactions energy: -531.852
where: short stacking energy: -196.527
Base-Backbone interact. energy: 0.327
local terms energy: -292.891846
where:
bonds (distance) C4'-P energy: -63.632
bonds (distance) P-C4' energy: -67.366
flat angles C4'-P-C4' energy: -69.406
flat angles P-C4'-P energy: -36.427
tors. eta vs tors. theta energy: -56.061
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: 10
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -783.497740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.497740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.886616 (E_RNA)
where:
Base-Base interactions energy: -485.777
where: short stacking energy: -206.828
Base-Backbone interact. energy: 0.139
local terms energy: -301.248707
where:
bonds (distance) C4'-P energy: -59.518
bonds (distance) P-C4' energy: -59.841
flat angles C4'-P-C4' energy: -74.537
flat angles P-C4'-P energy: -43.728
tors. eta vs tors. theta energy: -63.625
Dist. restrs. and SS energy: 3.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -748.813531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.813531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.128118 (E_RNA)
where:
Base-Base interactions energy: -498.085
where: short stacking energy: -205.997
Base-Backbone interact. energy: -1.166
local terms energy: -257.876467
where:
bonds (distance) C4'-P energy: -47.884
bonds (distance) P-C4' energy: -65.624
flat angles C4'-P-C4' energy: -65.368
flat angles P-C4'-P energy: -33.277
tors. eta vs tors. theta energy: -45.723
Dist. restrs. and SS energy: 8.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1297.299423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.299423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.238697 (E_RNA)
where:
Base-Base interactions energy: -866.044
where: short stacking energy: -359.855
Base-Backbone interact. energy: -0.090
local terms energy: -436.103796
where:
bonds (distance) C4'-P energy: -74.306
bonds (distance) P-C4' energy: -84.745
flat angles C4'-P-C4' energy: -87.554
flat angles P-C4'-P energy: -67.585
tors. eta vs tors. theta energy: -121.913
Dist. restrs. and SS energy: 4.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1216.039938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.039938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.053701 (E_RNA)
where:
Base-Base interactions energy: -833.690
where: short stacking energy: -286.436
Base-Backbone interact. energy: 1.416
local terms energy: -387.779731
where:
bonds (distance) C4'-P energy: -71.487
bonds (distance) P-C4' energy: -77.332
flat angles C4'-P-C4' energy: -88.145
flat angles P-C4'-P energy: -56.091
tors. eta vs tors. theta energy: -94.725
Dist. restrs. and SS energy: 4.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1157.299736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.299736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.711568 (E_RNA)
where:
Base-Base interactions energy: -790.464
where: short stacking energy: -326.527
Base-Backbone interact. energy: 0.620
local terms energy: -370.868171
where:
bonds (distance) C4'-P energy: -52.991
bonds (distance) P-C4' energy: -75.319
flat angles C4'-P-C4' energy: -84.458
flat angles P-C4'-P energy: -49.820
tors. eta vs tors. theta energy: -108.281
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: 4, replica: 9
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1149.423483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.423483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.976808 (E_RNA)
where:
Base-Base interactions energy: -775.368
where: short stacking energy: -315.361
Base-Backbone interact. energy: -0.375
local terms energy: -378.233447
where:
bonds (distance) C4'-P energy: -65.906
bonds (distance) P-C4' energy: -67.595
flat angles C4'-P-C4' energy: -82.868
flat angles P-C4'-P energy: -56.171
tors. eta vs tors. theta energy: -105.693
Dist. restrs. and SS energy: 4.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1048.973710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.973710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.414076 (E_RNA)
where:
Base-Base interactions energy: -692.811
where: short stacking energy: -291.704
Base-Backbone interact. energy: 0.631
local terms energy: -362.233967
where:
bonds (distance) C4'-P energy: -65.315
bonds (distance) P-C4' energy: -69.744
flat angles C4'-P-C4' energy: -77.902
flat angles P-C4'-P energy: -52.275
tors. eta vs tors. theta energy: -96.998
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: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -945.705702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.705702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.903092 (E_RNA)
where:
Base-Base interactions energy: -611.950
where: short stacking energy: -249.870
Base-Backbone interact. energy: 2.081
local terms energy: -343.033979
where:
bonds (distance) C4'-P energy: -77.607
bonds (distance) P-C4' energy: -66.169
flat angles C4'-P-C4' energy: -75.836
flat angles P-C4'-P energy: -46.618
tors. eta vs tors. theta energy: -76.804
Dist. restrs. and SS energy: 7.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -881.594915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.594915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.592766 (E_RNA)
where:
Base-Base interactions energy: -548.510
where: short stacking energy: -236.547
Base-Backbone interact. energy: -1.551
local terms energy: -337.531657
where:
bonds (distance) C4'-P energy: -74.035
bonds (distance) P-C4' energy: -77.911
flat angles C4'-P-C4' energy: -75.531
flat angles P-C4'-P energy: -48.443
tors. eta vs tors. theta energy: -61.612
Dist. restrs. and SS energy: 5.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -808.692913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.692913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.724662 (E_RNA)
where:
Base-Base interactions energy: -506.394
where: short stacking energy: -198.354
Base-Backbone interact. energy: -0.983
local terms energy: -308.347438
where:
bonds (distance) C4'-P energy: -70.916
bonds (distance) P-C4' energy: -61.699
flat angles C4'-P-C4' energy: -71.729
flat angles P-C4'-P energy: -49.724
tors. eta vs tors. theta energy: -54.278
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: 9, replica: 10
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -814.969887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.969887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.029498 (E_RNA)
where:
Base-Base interactions energy: -513.284
where: short stacking energy: -213.769
Base-Backbone interact. energy: -1.112
local terms energy: -304.633000
where:
bonds (distance) C4'-P energy: -61.644
bonds (distance) P-C4' energy: -65.957
flat angles C4'-P-C4' energy: -71.122
flat angles P-C4'-P energy: -48.563
tors. eta vs tors. theta energy: -57.346
Dist. restrs. and SS energy: 4.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -751.665407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.665407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.368735 (E_RNA)
where:
Base-Base interactions energy: -468.100
where: short stacking energy: -173.832
Base-Backbone interact. energy: -0.572
local terms energy: -287.697411
where:
bonds (distance) C4'-P energy: -63.172
bonds (distance) P-C4' energy: -63.342
flat angles C4'-P-C4' energy: -70.643
flat angles P-C4'-P energy: -40.738
tors. eta vs tors. theta energy: -49.803
Dist. restrs. and SS energy: 4.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1298.123220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.123220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.484287 (E_RNA)
where:
Base-Base interactions energy: -895.210
where: short stacking energy: -364.050
Base-Backbone interact. energy: -0.750
local terms energy: -406.524612
where:
bonds (distance) C4'-P energy: -75.365
bonds (distance) P-C4' energy: -82.362
flat angles C4'-P-C4' energy: -76.780
flat angles P-C4'-P energy: -57.762
tors. eta vs tors. theta energy: -114.256
Dist. restrs. and SS energy: 4.361 (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: 3
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1225.270207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.270207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.178832 (E_RNA)
where:
Base-Base interactions energy: -807.216
where: short stacking energy: -304.374
Base-Backbone interact. energy: -0.350
local terms energy: -422.612836
where:
bonds (distance) C4'-P energy: -78.034
bonds (distance) P-C4' energy: -79.138
flat angles C4'-P-C4' energy: -84.754
flat angles P-C4'-P energy: -70.800
tors. eta vs tors. theta energy: -109.886
Dist. restrs. and SS energy: 4.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1175.014932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.014932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.612551 (E_RNA)
where:
Base-Base interactions energy: -787.492
where: short stacking energy: -306.035
Base-Backbone interact. energy: -1.747
local terms energy: -390.373667
where:
bonds (distance) C4'-P energy: -79.779
bonds (distance) P-C4' energy: -77.998
flat angles C4'-P-C4' energy: -77.284
flat angles P-C4'-P energy: -51.629
tors. eta vs tors. theta energy: -103.684
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: 4, replica: 9
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1157.479932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.479932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.672502 (E_RNA)
where:
Base-Base interactions energy: -814.067
where: short stacking energy: -315.571
Base-Backbone interact. energy: 0.665
local terms energy: -349.270364
where:
bonds (distance) C4'-P energy: -62.547
bonds (distance) P-C4' energy: -61.628
flat angles C4'-P-C4' energy: -74.937
flat angles P-C4'-P energy: -48.430
tors. eta vs tors. theta energy: -101.728
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1074.742873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.619952 (E_RNA)
where:
Base-Base interactions energy: -708.000
where: short stacking energy: -286.144
Base-Backbone interact. energy: -0.319
local terms energy: -371.300777
where:
bonds (distance) C4'-P energy: -74.200
bonds (distance) P-C4' energy: -73.030
flat angles C4'-P-C4' energy: -81.338
flat angles P-C4'-P energy: -47.964
tors. eta vs tors. theta energy: -94.768
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: 1
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -890.285753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.285753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.883154 (E_RNA)
where:
Base-Base interactions energy: -581.000
where: short stacking energy: -235.717
Base-Backbone interact. energy: -0.961
local terms energy: -311.921873
where:
bonds (distance) C4'-P energy: -55.334
bonds (distance) P-C4' energy: -64.288
flat angles C4'-P-C4' energy: -77.594
flat angles P-C4'-P energy: -42.578
tors. eta vs tors. theta energy: -72.127
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -868.036651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.036651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.897491 (E_RNA)
where:
Base-Base interactions energy: -563.042
where: short stacking energy: -226.477
Base-Backbone interact. energy: -2.678
local terms energy: -306.177545
where:
bonds (distance) C4'-P energy: -54.208
bonds (distance) P-C4' energy: -82.037
flat angles C4'-P-C4' energy: -72.956
flat angles P-C4'-P energy: -36.813
tors. eta vs tors. theta energy: -60.164
Dist. restrs. and SS energy: 3.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -853.520770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.520770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.241476 (E_RNA)
where:
Base-Base interactions energy: -549.669
where: short stacking energy: -234.679
Base-Backbone interact. energy: -1.009
local terms energy: -304.562988
where:
bonds (distance) C4'-P energy: -58.029
bonds (distance) P-C4' energy: -60.600
flat angles C4'-P-C4' energy: -70.771
flat angles P-C4'-P energy: -40.028
tors. eta vs tors. theta energy: -75.135
Dist. restrs. and SS energy: 1.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -780.804539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.804539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.202345 (E_RNA)
where:
Base-Base interactions energy: -497.664
where: short stacking energy: -209.175
Base-Backbone interact. energy: -0.692
local terms energy: -286.846352
where:
bonds (distance) C4'-P energy: -49.394
bonds (distance) P-C4' energy: -68.569
flat angles C4'-P-C4' energy: -62.249
flat angles P-C4'-P energy: -36.378
tors. eta vs tors. theta energy: -70.256
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -714.151636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.151636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.336560 (E_RNA)
where:
Base-Base interactions energy: -458.668
where: short stacking energy: -187.317
Base-Backbone interact. energy: 1.098
local terms energy: -264.766376
where:
bonds (distance) C4'-P energy: -72.671
bonds (distance) P-C4' energy: -64.024
flat angles C4'-P-C4' energy: -65.207
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -39.142
Dist. restrs. and SS energy: 8.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1316.793696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.793696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.841353 (E_RNA)
where:
Base-Base interactions energy: -890.700
where: short stacking energy: -352.496
Base-Backbone interact. energy: 3.701
local terms energy: -433.842266
where:
bonds (distance) C4'-P energy: -84.932
bonds (distance) P-C4' energy: -77.044
flat angles C4'-P-C4' energy: -96.600
flat angles P-C4'-P energy: -65.257
tors. eta vs tors. theta energy: -110.008
Dist. restrs. and SS energy: 4.048 (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: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1239.427523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.427523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.069633 (E_RNA)
where:
Base-Base interactions energy: -837.482
where: short stacking energy: -321.946
Base-Backbone interact. energy: -2.359
local terms energy: -404.228435
where:
bonds (distance) C4'-P energy: -77.452
bonds (distance) P-C4' energy: -75.654
flat angles C4'-P-C4' energy: -86.799
flat angles P-C4'-P energy: -57.230
tors. eta vs tors. theta energy: -107.094
Dist. restrs. and SS energy: 4.642 (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: 7
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1215.107471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.107471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.084652 (E_RNA)
where:
Base-Base interactions energy: -818.144
where: short stacking energy: -353.790
Base-Backbone interact. energy: -0.333
local terms energy: -401.607504
where:
bonds (distance) C4'-P energy: -77.383
bonds (distance) P-C4' energy: -69.648
flat angles C4'-P-C4' energy: -85.721
flat angles P-C4'-P energy: -55.209
tors. eta vs tors. theta energy: -113.647
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1164.687315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.687315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.675224 (E_RNA)
where:
Base-Base interactions energy: -787.267
where: short stacking energy: -314.662
Base-Backbone interact. energy: 0.504
local terms energy: -382.911811
where:
bonds (distance) C4'-P energy: -64.778
bonds (distance) P-C4' energy: -80.642
flat angles C4'-P-C4' energy: -83.377
flat angles P-C4'-P energy: -52.085
tors. eta vs tors. theta energy: -102.031
Dist. restrs. and SS energy: 4.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1032.941089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.941089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.736124 (E_RNA)
where:
Base-Base interactions energy: -678.124
where: short stacking energy: -272.874
Base-Backbone interact. energy: -0.105
local terms energy: -358.507707
where:
bonds (distance) C4'-P energy: -80.210
bonds (distance) P-C4' energy: -76.455
flat angles C4'-P-C4' energy: -74.251
flat angles P-C4'-P energy: -49.323
tors. eta vs tors. theta energy: -78.268
Dist. restrs. and SS energy: 3.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1002.973027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.973027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.379439 (E_RNA)
where:
Base-Base interactions energy: -645.589
where: short stacking energy: -274.247
Base-Backbone interact. energy: -1.014
local terms energy: -360.776363
where:
bonds (distance) C4'-P energy: -66.474
bonds (distance) P-C4' energy: -84.390
flat angles C4'-P-C4' energy: -76.207
flat angles P-C4'-P energy: -49.898
tors. eta vs tors. theta energy: -83.808
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: 7, replica: 5
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -867.215570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.215570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.569883 (E_RNA)
where:
Base-Base interactions energy: -540.221
where: short stacking energy: -218.390
Base-Backbone interact. energy: 1.046
local terms energy: -333.394622
where:
bonds (distance) C4'-P energy: -70.695
bonds (distance) P-C4' energy: -74.113
flat angles C4'-P-C4' energy: -77.230
flat angles P-C4'-P energy: -43.897
tors. eta vs tors. theta energy: -67.460
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: 8, replica: 10
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -814.637576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.637576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.708232 (E_RNA)
where:
Base-Base interactions energy: -526.507
where: short stacking energy: -208.995
Base-Backbone interact. energy: -2.393
local terms energy: -287.808970
where:
bonds (distance) C4'-P energy: -62.244
bonds (distance) P-C4' energy: -60.286
flat angles C4'-P-C4' energy: -65.663
flat angles P-C4'-P energy: -51.168
tors. eta vs tors. theta energy: -48.448
Dist. restrs. and SS energy: 2.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -733.783330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.783330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.501576 (E_RNA)
where:
Base-Base interactions energy: -450.818
where: short stacking energy: -175.210
Base-Backbone interact. energy: 1.083
local terms energy: -288.767455
where:
bonds (distance) C4'-P energy: -68.291
bonds (distance) P-C4' energy: -69.776
flat angles C4'-P-C4' energy: -69.452
flat angles P-C4'-P energy: -38.416
tors. eta vs tors. theta energy: -42.832
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: 10, replica: 2
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -762.763741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.763741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.387894 (E_RNA)
where:
Base-Base interactions energy: -484.917
where: short stacking energy: -211.719
Base-Backbone interact. energy: 1.601
local terms energy: -284.072200
where:
bonds (distance) C4'-P energy: -69.042
bonds (distance) P-C4' energy: -64.513
flat angles C4'-P-C4' energy: -62.251
flat angles P-C4'-P energy: -28.132
tors. eta vs tors. theta energy: -60.134
Dist. restrs. and SS energy: 4.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1309.275634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.275634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.773476 (E_RNA)
where:
Base-Base interactions energy: -872.339
where: short stacking energy: -338.206
Base-Backbone interact. energy: 1.449
local terms energy: -442.883734
where:
bonds (distance) C4'-P energy: -86.545
bonds (distance) P-C4' energy: -86.618
flat angles C4'-P-C4' energy: -90.473
flat angles P-C4'-P energy: -61.315
tors. eta vs tors. theta energy: -117.933
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1284.156925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.156925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.130303 (E_RNA)
where:
Base-Base interactions energy: -881.133
where: short stacking energy: -322.157
Base-Backbone interact. energy: -1.990
local terms energy: -406.007068
where:
bonds (distance) C4'-P energy: -68.768
bonds (distance) P-C4' energy: -83.033
flat angles C4'-P-C4' energy: -90.336
flat angles P-C4'-P energy: -57.072
tors. eta vs tors. theta energy: -106.798
Dist. restrs. and SS energy: 4.973 (S_DIST_RNA)
chem. 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: -1173.233473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.233473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.925342 (E_RNA)
where:
Base-Base interactions energy: -776.661
where: short stacking energy: -318.743
Base-Backbone interact. energy: -1.931
local terms energy: -399.334015
where:
bonds (distance) C4'-P energy: -83.702
bonds (distance) P-C4' energy: -67.444
flat angles C4'-P-C4' energy: -85.042
flat angles P-C4'-P energy: -53.864
tors. eta vs tors. theta energy: -109.283
Dist. restrs. and SS energy: 4.692 (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: 9
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1154.230344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.230344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.903527 (E_RNA)
where:
Base-Base interactions energy: -781.416
where: short stacking energy: -307.535
Base-Backbone interact. energy: 0.521
local terms energy: -378.008544
where:
bonds (distance) C4'-P energy: -68.338
bonds (distance) P-C4' energy: -75.690
flat angles C4'-P-C4' energy: -81.228
flat angles P-C4'-P energy: -48.412
tors. eta vs tors. theta energy: -104.341
Dist. restrs. and SS energy: 4.673 (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: 8
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1033.500515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.500515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.811904 (E_RNA)
where:
Base-Base interactions energy: -668.132
where: short stacking energy: -277.656
Base-Backbone interact. energy: -0.872
local terms energy: -368.807088
where:
bonds (distance) C4'-P energy: -73.675
bonds (distance) P-C4' energy: -80.381
flat angles C4'-P-C4' energy: -82.377
flat angles P-C4'-P energy: -47.356
tors. eta vs tors. theta energy: -85.018
Dist. restrs. and SS energy: 4.311 (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: 5
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -879.937809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.937809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.201009 (E_RNA)
where:
Base-Base interactions energy: -566.369
where: short stacking energy: -237.171
Base-Backbone interact. energy: 0.157
local terms energy: -316.988726
where:
bonds (distance) C4'-P energy: -66.914
bonds (distance) P-C4' energy: -58.585
flat angles C4'-P-C4' energy: -69.957
flat angles P-C4'-P energy: -51.006
tors. eta vs tors. theta energy: -70.527
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: 7, replica: 1
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -905.424441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.424441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.076736 (E_RNA)
where:
Base-Base interactions energy: -576.479
where: short stacking energy: -210.416
Base-Backbone interact. energy: -2.207
local terms energy: -331.390909
where:
bonds (distance) C4'-P energy: -77.666
bonds (distance) P-C4' energy: -68.095
flat angles C4'-P-C4' energy: -65.674
flat angles P-C4'-P energy: -50.054
tors. eta vs tors. theta energy: -69.902
Dist. restrs. and SS energy: 4.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -804.751416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.751416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.712686 (E_RNA)
where:
Base-Base interactions energy: -505.958
where: short stacking energy: -212.976
Base-Backbone interact. energy: -0.514
local terms energy: -302.240860
where:
bonds (distance) C4'-P energy: -64.655
bonds (distance) P-C4' energy: -61.527
flat angles C4'-P-C4' energy: -76.145
flat angles P-C4'-P energy: -47.116
tors. eta vs tors. theta energy: -52.796
Dist. restrs. and SS energy: 3.961 (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: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -786.018015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.018015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.795310 (E_RNA)
where:
Base-Base interactions energy: -497.503
where: short stacking energy: -214.827
Base-Backbone interact. energy: -0.991
local terms energy: -293.300884
where:
bonds (distance) C4'-P energy: -60.639
bonds (distance) P-C4' energy: -69.261
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -39.465
tors. eta vs tors. theta energy: -53.926
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: 2
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -717.113356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.113356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.745707 (E_RNA)
where:
Base-Base interactions energy: -444.960
where: short stacking energy: -178.432
Base-Backbone interact. energy: 2.920
local terms energy: -282.706336
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -62.501
flat angles C4'-P-C4' energy: -56.018
flat angles P-C4'-P energy: -49.989
tors. eta vs tors. theta energy: -53.863
Dist. restrs. and SS energy: 7.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1311.953072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.953072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.657454 (E_RNA)
where:
Base-Base interactions energy: -898.339
where: short stacking energy: -359.246
Base-Backbone interact. energy: -1.260
local terms energy: -417.058510
where:
bonds (distance) C4'-P energy: -73.170
bonds (distance) P-C4' energy: -76.201
flat angles C4'-P-C4' energy: -83.633
flat angles P-C4'-P energy: -59.397
tors. eta vs tors. theta energy: -124.657
Dist. restrs. and SS energy: 4.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1263.065109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.065109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.897618 (E_RNA)
where:
Base-Base interactions energy: -845.688
where: short stacking energy: -317.419
Base-Backbone interact. energy: -3.192
local terms energy: -419.018065
where:
bonds (distance) C4'-P energy: -79.986
bonds (distance) P-C4' energy: -76.339
flat angles C4'-P-C4' energy: -91.519
flat angles P-C4'-P energy: -63.329
tors. eta vs tors. theta energy: -107.845
Dist. restrs. and SS energy: 4.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1172.299907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.299907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.653653 (E_RNA)
where:
Base-Base interactions energy: -779.552
where: short stacking energy: -328.127
Base-Backbone interact. energy: -0.157
local terms energy: -396.944344
where:
bonds (distance) C4'-P energy: -80.858
bonds (distance) P-C4' energy: -83.808
flat angles C4'-P-C4' energy: -73.521
flat angles P-C4'-P energy: -50.469
tors. eta vs tors. theta energy: -108.290
Dist. restrs. and SS energy: 4.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1162.365571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.365571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.834049 (E_RNA)
where:
Base-Base interactions energy: -799.038
where: short stacking energy: -298.554
Base-Backbone interact. energy: -2.407
local terms energy: -366.388747
where:
bonds (distance) C4'-P energy: -76.104
bonds (distance) P-C4' energy: -65.593
flat angles C4'-P-C4' energy: -78.782
flat angles P-C4'-P energy: -51.631
tors. eta vs tors. theta energy: -94.279
Dist. restrs. and SS energy: 5.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1022.838683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.838683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.966043 (E_RNA)
where:
Base-Base interactions energy: -660.192
where: short stacking energy: -280.446
Base-Backbone interact. energy: 2.133
local terms energy: -368.907690
where:
bonds (distance) C4'-P energy: -73.550
bonds (distance) P-C4' energy: -74.043
flat angles C4'-P-C4' energy: -80.825
flat angles P-C4'-P energy: -59.465
tors. eta vs tors. theta energy: -81.024
Dist. restrs. and SS energy: 4.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -871.175017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.175017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.462289 (E_RNA)
where:
Base-Base interactions energy: -531.515
where: short stacking energy: -233.781
Base-Backbone interact. energy: 0.522
local terms energy: -347.469605
where:
bonds (distance) C4'-P energy: -78.468
bonds (distance) P-C4' energy: -73.589
flat angles C4'-P-C4' energy: -79.475
flat angles P-C4'-P energy: -52.679
tors. eta vs tors. theta energy: -63.258
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: 7, replica: 1
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -870.154556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.154556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.435052 (E_RNA)
where:
Base-Base interactions energy: -589.654
where: short stacking energy: -230.650
Base-Backbone interact. energy: -0.151
local terms energy: -288.629930
where:
bonds (distance) C4'-P energy: -46.862
bonds (distance) P-C4' energy: -55.034
flat angles C4'-P-C4' energy: -65.051
flat angles P-C4'-P energy: -53.783
tors. eta vs tors. theta energy: -67.901
Dist. restrs. and SS energy: 8.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -824.849896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.849896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.400840 (E_RNA)
where:
Base-Base interactions energy: -509.107
where: short stacking energy: -218.780
Base-Backbone interact. energy: 0.967
local terms energy: -322.261068
where:
bonds (distance) C4'-P energy: -54.701
bonds (distance) P-C4' energy: -70.495
flat angles C4'-P-C4' energy: -79.254
flat angles P-C4'-P energy: -44.714
tors. eta vs tors. theta energy: -73.097
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: 9, replica: 10
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -787.733258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.733258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.541710 (E_RNA)
where:
Base-Base interactions energy: -481.891
where: short stacking energy: -187.318
Base-Backbone interact. energy: -1.589
local terms energy: -308.062303
where:
bonds (distance) C4'-P energy: -76.825
bonds (distance) P-C4' energy: -72.731
flat angles C4'-P-C4' energy: -77.459
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -55.173
Dist. restrs. and SS energy: 3.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -700.098616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.098616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.011631 (E_RNA)
where:
Base-Base interactions energy: -431.916
where: short stacking energy: -171.795
Base-Backbone interact. energy: 1.035
local terms energy: -281.130766
where:
bonds (distance) C4'-P energy: -73.440
bonds (distance) P-C4' energy: -59.677
flat angles C4'-P-C4' energy: -70.577
flat angles P-C4'-P energy: -35.462
tors. eta vs tors. theta energy: -41.975
Dist. restrs. and SS energy: 11.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1310.248297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.248297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.187030 (E_RNA)
where:
Base-Base interactions energy: -903.343
where: short stacking energy: -345.067
Base-Backbone interact. energy: 0.430
local terms energy: -410.273364
where:
bonds (distance) C4'-P energy: -79.993
bonds (distance) P-C4' energy: -84.957
flat angles C4'-P-C4' energy: -75.379
flat angles P-C4'-P energy: -56.013
tors. eta vs tors. theta energy: -113.931
Dist. restrs. and SS energy: 2.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1273.010545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.010545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.018452 (E_RNA)
where:
Base-Base interactions energy: -870.444
where: short stacking energy: -322.756
Base-Backbone interact. energy: 0.884
local terms energy: -407.458548
where:
bonds (distance) C4'-P energy: -79.385
bonds (distance) P-C4' energy: -79.771
flat angles C4'-P-C4' energy: -87.939
flat angles P-C4'-P energy: -51.838
tors. eta vs tors. theta energy: -108.525
Dist. restrs. and SS energy: 4.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1156.776985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.776985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.362951 (E_RNA)
where:
Base-Base interactions energy: -779.716
where: short stacking energy: -326.500
Base-Backbone interact. energy: 1.437
local terms energy: -382.083739
where:
bonds (distance) C4'-P energy: -65.606
bonds (distance) P-C4' energy: -70.097
flat angles C4'-P-C4' energy: -83.635
flat angles P-C4'-P energy: -53.893
tors. eta vs tors. theta energy: -108.852
Dist. restrs. and SS energy: 3.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1158.602993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.602993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.980338 (E_RNA)
where:
Base-Base interactions energy: -791.407
where: short stacking energy: -313.432
Base-Backbone interact. energy: 3.998
local terms energy: -375.570877
where:
bonds (distance) C4'-P energy: -65.107
bonds (distance) P-C4' energy: -69.665
flat angles C4'-P-C4' energy: -84.493
flat angles P-C4'-P energy: -59.581
tors. eta vs tors. theta energy: -96.725
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1057.701635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.701635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.938348 (E_RNA)
where:
Base-Base interactions energy: -705.253
where: short stacking energy: -286.669
Base-Backbone interact. energy: 0.997
local terms energy: -357.681951
where:
bonds (distance) C4'-P energy: -74.306
bonds (distance) P-C4' energy: -69.354
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -57.578
tors. eta vs tors. theta energy: -86.434
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -862.428196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.428196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.220665 (E_RNA)
where:
Base-Base interactions energy: -527.188
where: short stacking energy: -218.576
Base-Backbone interact. energy: -0.623
local terms energy: -340.409670
where:
bonds (distance) C4'-P energy: -82.764
bonds (distance) P-C4' energy: -65.083
flat angles C4'-P-C4' energy: -77.654
flat angles P-C4'-P energy: -46.655
tors. eta vs tors. theta energy: -68.254
Dist. restrs. and SS energy: 5.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -819.596664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.596664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.983616 (E_RNA)
where:
Base-Base interactions energy: -536.197
where: short stacking energy: -220.895
Base-Backbone interact. energy: 1.045
local terms energy: -289.831953
where:
bonds (distance) C4'-P energy: -47.473
bonds (distance) P-C4' energy: -67.248
flat angles C4'-P-C4' energy: -74.868
flat angles P-C4'-P energy: -42.056
tors. eta vs tors. theta energy: -58.187
Dist. restrs. and SS energy: 5.387 (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: 10
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -842.309673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.309673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.403961 (E_RNA)
where:
Base-Base interactions energy: -547.395
where: short stacking energy: -234.811
Base-Backbone interact. energy: -0.564
local terms energy: -296.444515
where:
bonds (distance) C4'-P energy: -55.443
bonds (distance) P-C4' energy: -63.729
flat angles C4'-P-C4' energy: -69.268
flat angles P-C4'-P energy: -45.310
tors. eta vs tors. theta energy: -62.695
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -796.132854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.132854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.247168 (E_RNA)
where:
Base-Base interactions energy: -504.161
where: short stacking energy: -209.551
Base-Backbone interact. energy: 2.555
local terms energy: -298.641722
where:
bonds (distance) C4'-P energy: -70.147
bonds (distance) P-C4' energy: -61.332
flat angles C4'-P-C4' energy: -60.541
flat angles P-C4'-P energy: -38.676
tors. eta vs tors. theta energy: -67.946
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: 10, replica: 2
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -746.419476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.419476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.177537 (E_RNA)
where:
Base-Base interactions energy: -473.200
where: short stacking energy: -196.200
Base-Backbone interact. energy: 0.059
local terms energy: -277.036265
where:
bonds (distance) C4'-P energy: -48.227
bonds (distance) P-C4' energy: -69.905
flat angles C4'-P-C4' energy: -62.201
flat angles P-C4'-P energy: -44.806
tors. eta vs tors. theta energy: -51.898
Dist. restrs. and SS energy: 3.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1323.377855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.377855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.749396 (E_RNA)
where:
Base-Base interactions energy: -907.863
where: short stacking energy: -369.625
Base-Backbone interact. energy: -0.145
local terms energy: -420.742150
where:
bonds (distance) C4'-P energy: -76.475
bonds (distance) P-C4' energy: -78.677
flat angles C4'-P-C4' energy: -89.133
flat angles P-C4'-P energy: -59.778
tors. eta vs tors. theta energy: -116.680
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1285.722791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.722791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.626623 (E_RNA)
where:
Base-Base interactions energy: -889.626
where: short stacking energy: -333.144
Base-Backbone interact. energy: -2.025
local terms energy: -398.975710
where:
bonds (distance) C4'-P energy: -74.680
bonds (distance) P-C4' energy: -79.980
flat angles C4'-P-C4' energy: -73.080
flat angles P-C4'-P energy: -64.084
tors. eta vs tors. theta energy: -107.152
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: 3, replica: 9
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1183.088185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.088185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.688155 (E_RNA)
where:
Base-Base interactions energy: -809.389
where: short stacking energy: -334.458
Base-Backbone interact. energy: 4.574
local terms energy: -383.872671
where:
bonds (distance) C4'-P energy: -66.552
bonds (distance) P-C4' energy: -67.886
flat angles C4'-P-C4' energy: -84.160
flat angles P-C4'-P energy: -56.543
tors. eta vs tors. theta energy: -108.731
Dist. restrs. and SS energy: 5.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1171.087529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.087529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.116121 (E_RNA)
where:
Base-Base interactions energy: -761.703
where: short stacking energy: -311.473
Base-Backbone interact. energy: -1.009
local terms energy: -412.403728
where:
bonds (distance) C4'-P energy: -82.430
bonds (distance) P-C4' energy: -70.530
flat angles C4'-P-C4' energy: -84.635
flat angles P-C4'-P energy: -68.807
tors. eta vs tors. theta energy: -106.001
Dist. restrs. and SS energy: 4.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1061.585804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.585804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.712563 (E_RNA)
where:
Base-Base interactions energy: -698.880
where: short stacking energy: -285.656
Base-Backbone interact. energy: -0.377
local terms energy: -367.454954
where:
bonds (distance) C4'-P energy: -68.392
bonds (distance) P-C4' energy: -80.623
flat angles C4'-P-C4' energy: -76.328
flat angles P-C4'-P energy: -55.360
tors. eta vs tors. theta energy: -86.752
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: 6, replica: 1
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -902.753615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.753615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.876035 (E_RNA)
where:
Base-Base interactions energy: -582.809
where: short stacking energy: -243.794
Base-Backbone interact. energy: -1.751
local terms energy: -322.315672
where:
bonds (distance) C4'-P energy: -63.985
bonds (distance) P-C4' energy: -69.494
flat angles C4'-P-C4' energy: -74.890
flat angles P-C4'-P energy: -48.219
tors. eta vs tors. theta energy: -65.728
Dist. restrs. and SS energy: 4.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -835.418224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.418224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.734427 (E_RNA)
where:
Base-Base interactions energy: -527.122
where: short stacking energy: -225.425
Base-Backbone interact. energy: 1.111
local terms energy: -312.723494
where:
bonds (distance) C4'-P energy: -70.875
bonds (distance) P-C4' energy: -69.114
flat angles C4'-P-C4' energy: -73.003
flat angles P-C4'-P energy: -41.679
tors. eta vs tors. theta energy: -58.052
Dist. restrs. and SS energy: 3.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -841.089183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.089183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.756960 (E_RNA)
where:
Base-Base interactions energy: -508.143
where: short stacking energy: -216.602
Base-Backbone interact. energy: -0.301
local terms energy: -338.313143
where:
bonds (distance) C4'-P energy: -80.022
bonds (distance) P-C4' energy: -76.738
flat angles C4'-P-C4' energy: -68.862
flat angles P-C4'-P energy: -47.374
tors. eta vs tors. theta energy: -65.317
Dist. restrs. and SS energy: 5.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -811.568419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.568419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.288391 (E_RNA)
where:
Base-Base interactions energy: -534.993
where: short stacking energy: -218.296
Base-Backbone interact. energy: 4.529
local terms energy: -286.824493
where:
bonds (distance) C4'-P energy: -56.409
bonds (distance) P-C4' energy: -66.614
flat angles C4'-P-C4' energy: -71.197
flat angles P-C4'-P energy: -40.096
tors. eta vs tors. theta energy: -52.509
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: 10, replica: 2
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -761.990685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.990685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.942409 (E_RNA)
where:
Base-Base interactions energy: -488.183
where: short stacking energy: -186.425
Base-Backbone interact. energy: 0.633
local terms energy: -278.392167
where:
bonds (distance) C4'-P energy: -64.100
bonds (distance) P-C4' energy: -68.689
flat angles C4'-P-C4' energy: -64.774
flat angles P-C4'-P energy: -38.265
tors. eta vs tors. theta energy: -42.564
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: 1, replica: 4
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1329.772964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.772964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.730593 (E_RNA)
where:
Base-Base interactions energy: -908.565
where: short stacking energy: -365.823
Base-Backbone interact. energy: 0.289
local terms energy: -425.454228
where:
bonds (distance) C4'-P energy: -75.701
bonds (distance) P-C4' energy: -78.196
flat angles C4'-P-C4' energy: -86.573
flat angles P-C4'-P energy: -64.123
tors. eta vs tors. theta energy: -120.860
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1270.421639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.421639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.262425 (E_RNA)
where:
Base-Base interactions energy: -865.417
where: short stacking energy: -307.626
Base-Backbone interact. energy: 0.470
local terms energy: -410.316189
where:
bonds (distance) C4'-P energy: -82.821
bonds (distance) P-C4' energy: -79.342
flat angles C4'-P-C4' energy: -90.983
flat angles P-C4'-P energy: -56.138
tors. eta vs tors. theta energy: -101.033
Dist. restrs. and SS energy: 4.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1162.866688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.866688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.803712 (E_RNA)
where:
Base-Base interactions energy: -798.842
where: short stacking energy: -292.583
Base-Backbone interact. energy: -1.717
local terms energy: -368.245583
where:
bonds (distance) C4'-P energy: -69.522
bonds (distance) P-C4' energy: -72.143
flat angles C4'-P-C4' energy: -86.828
flat angles P-C4'-P energy: -44.002
tors. eta vs tors. theta energy: -95.752
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: 4, replica: 7
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1144.074267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.074267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.689056 (E_RNA)
where:
Base-Base interactions energy: -742.577
where: short stacking energy: -303.126
Base-Backbone interact. energy: -2.816
local terms energy: -402.295245
where:
bonds (distance) C4'-P energy: -73.158
bonds (distance) P-C4' energy: -81.508
flat angles C4'-P-C4' energy: -79.750
flat angles P-C4'-P energy: -64.934
tors. eta vs tors. theta energy: -102.946
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1029.766738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.766738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.981890 (E_RNA)
where:
Base-Base interactions energy: -683.319
where: short stacking energy: -292.035
Base-Backbone interact. energy: -1.570
local terms energy: -349.092688
where:
bonds (distance) C4'-P energy: -58.599
bonds (distance) P-C4' energy: -69.865
flat angles C4'-P-C4' energy: -76.832
flat angles P-C4'-P energy: -61.093
tors. eta vs tors. theta energy: -82.703
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -935.394570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.394570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.632655 (E_RNA)
where:
Base-Base interactions energy: -621.643
where: short stacking energy: -245.592
Base-Backbone interact. energy: 2.082
local terms energy: -320.071760
where:
bonds (distance) C4'-P energy: -61.096
bonds (distance) P-C4' energy: -62.972
flat angles C4'-P-C4' energy: -76.447
flat angles P-C4'-P energy: -43.642
tors. eta vs tors. theta energy: -75.915
Dist. restrs. and SS energy: 4.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -853.819274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.819274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.564708 (E_RNA)
where:
Base-Base interactions energy: -554.967
where: short stacking energy: -238.488
Base-Backbone interact. energy: -0.496
local terms energy: -301.101946
where:
bonds (distance) C4'-P energy: -73.948
bonds (distance) P-C4' energy: -60.305
flat angles C4'-P-C4' energy: -58.946
flat angles P-C4'-P energy: -51.699
tors. eta vs tors. theta energy: -56.204
Dist. restrs. and SS energy: 2.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -832.568188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.568188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.738705 (E_RNA)
where:
Base-Base interactions energy: -528.206
where: short stacking energy: -231.125
Base-Backbone interact. energy: -1.206
local terms energy: -307.327488
where:
bonds (distance) C4'-P energy: -61.136
bonds (distance) P-C4' energy: -62.001
flat angles C4'-P-C4' energy: -76.381
flat angles P-C4'-P energy: -43.744
tors. eta vs tors. theta energy: -64.066
Dist. restrs. and SS energy: 4.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -773.585453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.585453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.044827 (E_RNA)
where:
Base-Base interactions energy: -479.836
where: short stacking energy: -189.938
Base-Backbone interact. energy: 1.577
local terms energy: -303.785815
where:
bonds (distance) C4'-P energy: -75.200
bonds (distance) P-C4' energy: -67.086
flat angles C4'-P-C4' energy: -64.016
flat angles P-C4'-P energy: -45.846
tors. eta vs tors. theta energy: -51.637
Dist. restrs. and SS energy: 8.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -753.972193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.972193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.989651 (E_RNA)
where:
Base-Base interactions energy: -493.718
where: short stacking energy: -203.067
Base-Backbone interact. energy: -0.469
local terms energy: -264.802523
where:
bonds (distance) C4'-P energy: -65.840
bonds (distance) P-C4' energy: -52.305
flat angles C4'-P-C4' energy: -55.974
flat angles P-C4'-P energy: -34.235
tors. eta vs tors. theta energy: -56.448
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1309.180527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.180527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.063744 (E_RNA)
where:
Base-Base interactions energy: -897.611
where: short stacking energy: -320.474
Base-Backbone interact. energy: 1.237
local terms energy: -416.690188
where:
bonds (distance) C4'-P energy: -69.514
bonds (distance) P-C4' energy: -84.801
flat angles C4'-P-C4' energy: -91.545
flat angles P-C4'-P energy: -60.794
tors. eta vs tors. theta energy: -110.036
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1307.003913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.003913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.858700 (E_RNA)
where:
Base-Base interactions energy: -899.998
where: short stacking energy: -366.396
Base-Backbone interact. energy: 1.983
local terms energy: -413.844419
where:
bonds (distance) C4'-P energy: -78.986
bonds (distance) P-C4' energy: -74.781
flat angles C4'-P-C4' energy: -86.591
flat angles P-C4'-P energy: -57.012
tors. eta vs tors. theta energy: -116.475
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: 3, replica: 7
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1159.483321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.483321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.416305 (E_RNA)
where:
Base-Base interactions energy: -765.879
where: short stacking energy: -320.893
Base-Backbone interact. energy: -1.921
local terms energy: -395.616878
where:
bonds (distance) C4'-P energy: -78.088
bonds (distance) P-C4' energy: -66.019
flat angles C4'-P-C4' energy: -86.171
flat angles P-C4'-P energy: -63.659
tors. eta vs tors. theta energy: -101.681
Dist. restrs. and SS energy: 3.933 (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: 248
Temperature: 1.050000
Total energy: -1159.146212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.146212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.035221 (E_RNA)
where:
Base-Base interactions energy: -771.581
where: short stacking energy: -309.511
Base-Backbone interact. energy: 1.119
local terms energy: -394.572705
where:
bonds (distance) C4'-P energy: -72.838
bonds (distance) P-C4' energy: -72.913
flat angles C4'-P-C4' energy: -87.456
flat angles P-C4'-P energy: -55.666
tors. eta vs tors. theta energy: -105.700
Dist. restrs. and SS energy: 5.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1016.656878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.656878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.774384 (E_RNA)
where:
Base-Base interactions energy: -662.972
where: short stacking energy: -259.520
Base-Backbone interact. energy: -0.915
local terms energy: -357.888145
where:
bonds (distance) C4'-P energy: -66.435
bonds (distance) P-C4' energy: -79.941
flat angles C4'-P-C4' energy: -69.399
flat angles P-C4'-P energy: -53.088
tors. eta vs tors. theta energy: -89.025
Dist. restrs. and SS energy: 5.118 (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: 1
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -942.383241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.383241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.254113 (E_RNA)
where:
Base-Base interactions energy: -601.812
where: short stacking energy: -240.025
Base-Backbone interact. energy: -1.020
local terms energy: -345.422020
where:
bonds (distance) C4'-P energy: -74.327
bonds (distance) P-C4' energy: -82.483
flat angles C4'-P-C4' energy: -67.705
flat angles P-C4'-P energy: -59.769
tors. eta vs tors. theta energy: -61.138
Dist. restrs. and SS energy: 5.871 (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: 5
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -859.063954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.063954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.389675 (E_RNA)
where:
Base-Base interactions energy: -536.610
where: short stacking energy: -228.183
Base-Backbone interact. energy: 1.567
local terms energy: -328.346476
where:
bonds (distance) C4'-P energy: -71.289
bonds (distance) P-C4' energy: -70.620
flat angles C4'-P-C4' energy: -74.504
flat angles P-C4'-P energy: -41.520
tors. eta vs tors. theta energy: -70.413
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: 8, replica: 10
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -770.952385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.952385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.081822 (E_RNA)
where:
Base-Base interactions energy: -487.923
where: short stacking energy: -186.341
Base-Backbone interact. energy: 0.562
local terms energy: -285.720547
where:
bonds (distance) C4'-P energy: -61.439
bonds (distance) P-C4' energy: -64.321
flat angles C4'-P-C4' energy: -70.191
flat angles P-C4'-P energy: -36.674
tors. eta vs tors. theta energy: -53.096
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -793.504397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.504397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.849702 (E_RNA)
where:
Base-Base interactions energy: -512.048
where: short stacking energy: -214.279
Base-Backbone interact. energy: 2.093
local terms energy: -287.895141
where:
bonds (distance) C4'-P energy: -55.004
bonds (distance) P-C4' energy: -53.030
flat angles C4'-P-C4' energy: -67.299
flat angles P-C4'-P energy: -55.886
tors. eta vs tors. theta energy: -56.675
Dist. restrs. and SS energy: 4.345 (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: 2
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -758.507726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.507726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.272510 (E_RNA)
where:
Base-Base interactions energy: -487.304
where: short stacking energy: -178.507
Base-Backbone interact. energy: 1.807
local terms energy: -281.775967
where:
bonds (distance) C4'-P energy: -59.440
bonds (distance) P-C4' energy: -64.345
flat angles C4'-P-C4' energy: -72.180
flat angles P-C4'-P energy: -37.820
tors. eta vs tors. theta energy: -47.991
Dist. restrs. and SS energy: 8.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1296.609485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.609485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.882519 (E_RNA)
where:
Base-Base interactions energy: -887.745
where: short stacking energy: -334.032
Base-Backbone interact. energy: -3.026
local terms energy: -410.111866
where:
bonds (distance) C4'-P energy: -76.019
bonds (distance) P-C4' energy: -72.142
flat angles C4'-P-C4' energy: -89.214
flat angles P-C4'-P energy: -62.426
tors. eta vs tors. theta energy: -110.311
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1264.269374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.269374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.365815 (E_RNA)
where:
Base-Base interactions energy: -865.434
where: short stacking energy: -350.614
Base-Backbone interact. energy: -1.834
local terms energy: -401.097164
where:
bonds (distance) C4'-P energy: -78.973
bonds (distance) P-C4' energy: -63.538
flat angles C4'-P-C4' energy: -84.759
flat angles P-C4'-P energy: -64.305
tors. eta vs tors. theta energy: -109.522
Dist. restrs. and SS energy: 4.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1156.661591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.661591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.302860 (E_RNA)
where:
Base-Base interactions energy: -750.782
where: short stacking energy: -325.756
Base-Backbone interact. energy: -0.163
local terms energy: -409.358661
where:
bonds (distance) C4'-P energy: -75.230
bonds (distance) P-C4' energy: -87.510
flat angles C4'-P-C4' energy: -88.831
flat angles P-C4'-P energy: -57.475
tors. eta vs tors. theta energy: -100.313
Dist. restrs. and SS energy: 3.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1111.851588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.851588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.262674 (E_RNA)
where:
Base-Base interactions energy: -755.651
where: short stacking energy: -294.002
Base-Backbone interact. energy: 0.935
local terms energy: -363.546767
where:
bonds (distance) C4'-P energy: -74.671
bonds (distance) P-C4' energy: -69.528
flat angles C4'-P-C4' energy: -69.557
flat angles P-C4'-P energy: -50.109
tors. eta vs tors. theta energy: -99.683
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: 5, replica: 8
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1049.519201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.519201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.330048 (E_RNA)
where:
Base-Base interactions energy: -694.915
where: short stacking energy: -276.662
Base-Backbone interact. energy: -2.019
local terms energy: -357.395793
where:
bonds (distance) C4'-P energy: -73.767
bonds (distance) P-C4' energy: -65.831
flat angles C4'-P-C4' energy: -80.309
flat angles P-C4'-P energy: -49.403
tors. eta vs tors. theta energy: -88.087
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -885.990938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.990938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.404692 (E_RNA)
where:
Base-Base interactions energy: -582.729
where: short stacking energy: -234.044
Base-Backbone interact. energy: -0.127
local terms energy: -308.547939
where:
bonds (distance) C4'-P energy: -66.667
bonds (distance) P-C4' energy: -72.457
flat angles C4'-P-C4' energy: -61.379
flat angles P-C4'-P energy: -40.735
tors. eta vs tors. theta energy: -67.310
Dist. restrs. and SS energy: 5.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -855.747358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.747358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.104545 (E_RNA)
where:
Base-Base interactions energy: -542.663
where: short stacking energy: -218.997
Base-Backbone interact. energy: -0.134
local terms energy: -320.307591
where:
bonds (distance) C4'-P energy: -53.081
bonds (distance) P-C4' energy: -88.355
flat angles C4'-P-C4' energy: -71.662
flat angles P-C4'-P energy: -44.855
tors. eta vs tors. theta energy: -62.354
Dist. restrs. and SS energy: 7.357 (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: 6
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -811.941558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.941558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.294693 (E_RNA)
where:
Base-Base interactions energy: -535.517
where: short stacking energy: -220.361
Base-Backbone interact. energy: -1.668
local terms energy: -280.109840
where:
bonds (distance) C4'-P energy: -64.713
bonds (distance) P-C4' energy: -59.003
flat angles C4'-P-C4' energy: -56.222
flat angles P-C4'-P energy: -38.517
tors. eta vs tors. theta energy: -61.656
Dist. restrs. and SS energy: 5.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -760.637839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.637839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.778663 (E_RNA)
where:
Base-Base interactions energy: -486.531
where: short stacking energy: -191.461
Base-Backbone interact. energy: 0.011
local terms energy: -276.258299
where:
bonds (distance) C4'-P energy: -66.262
bonds (distance) P-C4' energy: -55.860
flat angles C4'-P-C4' energy: -68.174
flat angles P-C4'-P energy: -48.373
tors. eta vs tors. theta energy: -37.589
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -764.307403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.307403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.881483 (E_RNA)
where:
Base-Base interactions energy: -519.107
where: short stacking energy: -222.786
Base-Backbone interact. energy: -1.375
local terms energy: -250.399876
where:
bonds (distance) C4'-P energy: -57.459
bonds (distance) P-C4' energy: -42.652
flat angles C4'-P-C4' energy: -61.044
flat angles P-C4'-P energy: -28.664
tors. eta vs tors. theta energy: -60.581
Dist. restrs. and SS energy: 6.574 (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: 3
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1301.539344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.887838 (E_RNA)
where:
Base-Base interactions energy: -879.869
where: short stacking energy: -308.366
Base-Backbone interact. energy: -3.167
local terms energy: -422.852552
where:
bonds (distance) C4'-P energy: -84.207
bonds (distance) P-C4' energy: -80.552
flat angles C4'-P-C4' energy: -89.701
flat angles P-C4'-P energy: -60.807
tors. eta vs tors. theta energy: -107.586
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1317.084369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.084369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.733037 (E_RNA)
where:
Base-Base interactions energy: -905.775
where: short stacking energy: -359.515
Base-Backbone interact. energy: -0.942
local terms energy: -416.015630
where:
bonds (distance) C4'-P energy: -68.246
bonds (distance) P-C4' energy: -85.308
flat angles C4'-P-C4' energy: -83.806
flat angles P-C4'-P energy: -57.041
tors. eta vs tors. theta energy: -121.614
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: 3, replica: 7
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1181.385114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.385114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.391351 (E_RNA)
where:
Base-Base interactions energy: -767.736
where: short stacking energy: -329.097
Base-Backbone interact. energy: -0.905
local terms energy: -416.750234
where:
bonds (distance) C4'-P energy: -72.435
bonds (distance) P-C4' energy: -73.106
flat angles C4'-P-C4' energy: -89.762
flat angles P-C4'-P energy: -65.969
tors. eta vs tors. theta energy: -115.479
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1144.404367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.806420 (E_RNA)
where:
Base-Base interactions energy: -777.925
where: short stacking energy: -320.382
Base-Backbone interact. energy: 1.248
local terms energy: -374.128857
where:
bonds (distance) C4'-P energy: -73.076
bonds (distance) P-C4' energy: -73.702
flat angles C4'-P-C4' energy: -84.160
flat angles P-C4'-P energy: -38.422
tors. eta vs tors. theta energy: -104.768
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: 5, replica: 8
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1032.192161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.192161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.730843 (E_RNA)
where:
Base-Base interactions energy: -693.305
where: short stacking energy: -272.840
Base-Backbone interact. energy: -1.701
local terms energy: -340.724821
where:
bonds (distance) C4'-P energy: -70.311
bonds (distance) P-C4' energy: -69.357
flat angles C4'-P-C4' energy: -74.882
flat angles P-C4'-P energy: -44.137
tors. eta vs tors. theta energy: -82.038
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -895.708099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.708099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.160991 (E_RNA)
where:
Base-Base interactions energy: -591.201
where: short stacking energy: -230.826
Base-Backbone interact. energy: 0.015
local terms energy: -309.974298
where:
bonds (distance) C4'-P energy: -60.138
bonds (distance) P-C4' energy: -73.432
flat angles C4'-P-C4' energy: -63.059
flat angles P-C4'-P energy: -49.646
tors. eta vs tors. theta energy: -63.699
Dist. restrs. and SS energy: 5.453 (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: 5
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -837.781422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.781422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.931156 (E_RNA)
where:
Base-Base interactions energy: -545.500
where: short stacking energy: -236.250
Base-Backbone interact. energy: -0.663
local terms energy: -295.767846
where:
bonds (distance) C4'-P energy: -62.556
bonds (distance) P-C4' energy: -68.908
flat angles C4'-P-C4' energy: -66.104
flat angles P-C4'-P energy: -36.975
tors. eta vs tors. theta energy: -61.225
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -847.182251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.182251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.718493 (E_RNA)
where:
Base-Base interactions energy: -550.003
where: short stacking energy: -224.702
Base-Backbone interact. energy: 4.514
local terms energy: -306.230359
where:
bonds (distance) C4'-P energy: -71.179
bonds (distance) P-C4' energy: -56.166
flat angles C4'-P-C4' energy: -64.766
flat angles P-C4'-P energy: -47.729
tors. eta vs tors. theta energy: -66.391
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: 9, replica: 2
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -826.551763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.551763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.491269 (E_RNA)
where:
Base-Base interactions energy: -535.191
where: short stacking energy: -214.244
Base-Backbone interact. energy: 0.260
local terms energy: -295.560131
where:
bonds (distance) C4'-P energy: -63.954
bonds (distance) P-C4' energy: -51.798
flat angles C4'-P-C4' energy: -78.292
flat angles P-C4'-P energy: -48.095
tors. eta vs tors. theta energy: -53.421
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: 10, replica: 10
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -711.249291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.249291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.024641 (E_RNA)
where:
Base-Base interactions energy: -448.074
where: short stacking energy: -161.610
Base-Backbone interact. energy: 0.490
local terms energy: -270.441103
where:
bonds (distance) C4'-P energy: -57.790
bonds (distance) P-C4' energy: -60.149
flat angles C4'-P-C4' energy: -63.218
flat angles P-C4'-P energy: -44.822
tors. eta vs tors. theta energy: -44.463
Dist. restrs. and SS energy: 6.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1298.173034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.173034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.231310 (E_RNA)
where:
Base-Base interactions energy: -900.123
where: short stacking energy: -316.617
Base-Backbone interact. energy: 2.663
local terms energy: -404.771213
where:
bonds (distance) C4'-P energy: -69.363
bonds (distance) P-C4' energy: -86.097
flat angles C4'-P-C4' energy: -85.534
flat angles P-C4'-P energy: -58.755
tors. eta vs tors. theta energy: -105.022
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: 2, replica: 4
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1314.394206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.394206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.601486 (E_RNA)
where:
Base-Base interactions energy: -874.187
where: short stacking energy: -338.478
Base-Backbone interact. energy: 4.174
local terms energy: -448.588891
where:
bonds (distance) C4'-P energy: -81.583
bonds (distance) P-C4' energy: -85.306
flat angles C4'-P-C4' energy: -100.871
flat angles P-C4'-P energy: -62.951
tors. eta vs tors. theta energy: -117.878
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1161.990389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.990389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.795429 (E_RNA)
where:
Base-Base interactions energy: -765.929
where: short stacking energy: -300.443
Base-Backbone interact. energy: -2.513
local terms energy: -395.353815
where:
bonds (distance) C4'-P energy: -82.872
bonds (distance) P-C4' energy: -82.156
flat angles C4'-P-C4' energy: -78.495
flat angles P-C4'-P energy: -52.783
tors. eta vs tors. theta energy: -99.047
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: 4, replica: 9
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1148.293252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.293252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.333475 (E_RNA)
where:
Base-Base interactions energy: -761.954
where: short stacking energy: -313.361
Base-Backbone interact. energy: 0.802
local terms energy: -395.182090
where:
bonds (distance) C4'-P energy: -75.945
bonds (distance) P-C4' energy: -77.516
flat angles C4'-P-C4' energy: -84.082
flat angles P-C4'-P energy: -49.422
tors. eta vs tors. theta energy: -108.217
Dist. restrs. and SS energy: 8.040 (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: 8
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1018.602658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.602658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.510473 (E_RNA)
where:
Base-Base interactions energy: -665.184
where: short stacking energy: -266.394
Base-Backbone interact. energy: 2.355
local terms energy: -360.681361
where:
bonds (distance) C4'-P energy: -68.577
bonds (distance) P-C4' energy: -72.311
flat angles C4'-P-C4' energy: -79.650
flat angles P-C4'-P energy: -55.611
tors. eta vs tors. theta energy: -84.533
Dist. restrs. and SS energy: 4.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -906.433988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.433988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.398317 (E_RNA)
where:
Base-Base interactions energy: -565.692
where: short stacking energy: -245.343
Base-Backbone interact. energy: -0.654
local terms energy: -345.052097
where:
bonds (distance) C4'-P energy: -65.099
bonds (distance) P-C4' energy: -81.358
flat angles C4'-P-C4' energy: -81.395
flat angles P-C4'-P energy: -49.572
tors. eta vs tors. theta energy: -67.628
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -870.988567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.988567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.031535 (E_RNA)
where:
Base-Base interactions energy: -569.021
where: short stacking energy: -242.686
Base-Backbone interact. energy: -0.068
local terms energy: -306.941804
where:
bonds (distance) C4'-P energy: -59.127
bonds (distance) P-C4' energy: -74.490
flat angles C4'-P-C4' energy: -69.376
flat angles P-C4'-P energy: -38.884
tors. eta vs tors. theta energy: -65.066
Dist. restrs. and SS energy: 5.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -863.389475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.389475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.045412 (E_RNA)
where:
Base-Base interactions energy: -563.430
where: short stacking energy: -230.368
Base-Backbone interact. energy: -1.273
local terms energy: -302.342612
where:
bonds (distance) C4'-P energy: -64.481
bonds (distance) P-C4' energy: -72.398
flat angles C4'-P-C4' energy: -78.052
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -60.543
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -803.804571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.804571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.328780 (E_RNA)
where:
Base-Base interactions energy: -513.624
where: short stacking energy: -194.208
Base-Backbone interact. energy: 3.903
local terms energy: -297.607682
where:
bonds (distance) C4'-P energy: -63.833
bonds (distance) P-C4' energy: -67.356
flat angles C4'-P-C4' energy: -55.131
flat angles P-C4'-P energy: -46.087
tors. eta vs tors. theta energy: -65.202
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -774.802370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.802370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.400231 (E_RNA)
where:
Base-Base interactions energy: -518.668
where: short stacking energy: -221.127
Base-Backbone interact. energy: 1.311
local terms energy: -269.043420
where:
bonds (distance) C4'-P energy: -69.429
bonds (distance) P-C4' energy: -59.324
flat angles C4'-P-C4' energy: -46.051
flat angles P-C4'-P energy: -29.851
tors. eta vs tors. theta energy: -64.388
Dist. restrs. and SS energy: 11.598 (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: 3
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1290.755529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.755529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.107803 (E_RNA)
where:
Base-Base interactions energy: -898.998
where: short stacking energy: -326.529
Base-Backbone interact. energy: -0.160
local terms energy: -395.950118
where:
bonds (distance) C4'-P energy: -68.518
bonds (distance) P-C4' energy: -74.983
flat angles C4'-P-C4' energy: -86.214
flat angles P-C4'-P energy: -54.534
tors. eta vs tors. theta energy: -111.702
Dist. restrs. and SS energy: 4.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1301.609086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.609086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.701699 (E_RNA)
where:
Base-Base interactions energy: -909.352
where: short stacking energy: -354.740
Base-Backbone interact. energy: -0.099
local terms energy: -396.251287
where:
bonds (distance) C4'-P energy: -57.777
bonds (distance) P-C4' energy: -67.475
flat angles C4'-P-C4' energy: -86.873
flat angles P-C4'-P energy: -62.307
tors. eta vs tors. theta energy: -121.819
Dist. restrs. and SS energy: 4.093 (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: 252
Temperature: 1.000000
Total energy: -1176.160535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.160535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.768322 (E_RNA)
where:
Base-Base interactions energy: -774.303
where: short stacking energy: -331.723
Base-Backbone interact. energy: -1.857
local terms energy: -401.608939
where:
bonds (distance) C4'-P energy: -66.821
bonds (distance) P-C4' energy: -84.899
flat angles C4'-P-C4' energy: -97.664
flat angles P-C4'-P energy: -56.447
tors. eta vs tors. theta energy: -95.779
Dist. restrs. and SS energy: 1.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1140.119389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.119389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.057216 (E_RNA)
where:
Base-Base interactions energy: -772.541
where: short stacking energy: -302.400
Base-Backbone interact. energy: -0.706
local terms energy: -371.809649
where:
bonds (distance) C4'-P energy: -74.832
bonds (distance) P-C4' energy: -66.051
flat angles C4'-P-C4' energy: -79.269
flat angles P-C4'-P energy: -43.994
tors. eta vs tors. theta energy: -107.663
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: 5, replica: 8
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1015.006218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.006218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.296064 (E_RNA)
where:
Base-Base interactions energy: -673.050
where: short stacking energy: -278.477
Base-Backbone interact. energy: -1.429
local terms energy: -345.817458
where:
bonds (distance) C4'-P energy: -80.488
bonds (distance) P-C4' energy: -62.886
flat angles C4'-P-C4' energy: -71.859
flat angles P-C4'-P energy: -55.961
tors. eta vs tors. theta energy: -74.624
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -907.277400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.277400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.951995 (E_RNA)
where:
Base-Base interactions energy: -573.943
where: short stacking energy: -235.625
Base-Backbone interact. energy: -0.833
local terms energy: -337.176015
where:
bonds (distance) C4'-P energy: -67.600
bonds (distance) P-C4' energy: -62.496
flat angles C4'-P-C4' energy: -80.855
flat angles P-C4'-P energy: -57.041
tors. eta vs tors. theta energy: -69.185
Dist. restrs. and SS energy: 4.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -915.164713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.164713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.311351 (E_RNA)
where:
Base-Base interactions energy: -600.491
where: short stacking energy: -264.244
Base-Backbone interact. energy: 1.342
local terms energy: -320.162465
where:
bonds (distance) C4'-P energy: -56.151
bonds (distance) P-C4' energy: -65.680
flat angles C4'-P-C4' energy: -76.240
flat angles P-C4'-P energy: -50.119
tors. eta vs tors. theta energy: -71.972
Dist. restrs. and SS energy: 4.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -841.544422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.544422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.225984 (E_RNA)
where:
Base-Base interactions energy: -547.628
where: short stacking energy: -226.814
Base-Backbone interact. energy: -0.356
local terms energy: -299.242303
where:
bonds (distance) C4'-P energy: -55.132
bonds (distance) P-C4' energy: -79.706
flat angles C4'-P-C4' energy: -76.608
flat angles P-C4'-P energy: -35.046
tors. eta vs tors. theta energy: -52.751
Dist. restrs. and SS energy: 5.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -775.250886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.250886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.094173 (E_RNA)
where:
Base-Base interactions energy: -490.349
where: short stacking energy: -195.687
Base-Backbone interact. energy: -1.294
local terms energy: -288.450396
where:
bonds (distance) C4'-P energy: -61.515
bonds (distance) P-C4' energy: -63.541
flat angles C4'-P-C4' energy: -69.097
flat angles P-C4'-P energy: -44.822
tors. eta vs tors. theta energy: -49.476
Dist. restrs. and SS energy: 4.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -751.955576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.955576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.918626 (E_RNA)
where:
Base-Base interactions energy: -506.978
where: short stacking energy: -188.672
Base-Backbone interact. energy: 0.598
local terms energy: -250.538832
where:
bonds (distance) C4'-P energy: -62.265
bonds (distance) P-C4' energy: -45.338
flat angles C4'-P-C4' energy: -62.447
flat angles P-C4'-P energy: -35.447
tors. eta vs tors. theta energy: -45.043
Dist. restrs. and SS energy: 4.963 (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: 3
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1298.547934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.547934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.030867 (E_RNA)
where:
Base-Base interactions energy: -885.380
where: short stacking energy: -328.109
Base-Backbone interact. energy: -1.893
local terms energy: -415.758351
where:
bonds (distance) C4'-P energy: -82.432
bonds (distance) P-C4' energy: -76.657
flat angles C4'-P-C4' energy: -80.659
flat angles P-C4'-P energy: -62.233
tors. eta vs tors. theta energy: -113.776
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: 2, replica: 4
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1321.922060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.922060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.487733 (E_RNA)
where:
Base-Base interactions energy: -933.425
where: short stacking energy: -361.876
Base-Backbone interact. energy: 1.017
local terms energy: -394.079960
where:
bonds (distance) C4'-P energy: -67.129
bonds (distance) P-C4' energy: -67.287
flat angles C4'-P-C4' energy: -80.172
flat angles P-C4'-P energy: -64.552
tors. eta vs tors. theta energy: -114.941
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: 3, replica: 7
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1168.788822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.788822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.031955 (E_RNA)
where:
Base-Base interactions energy: -774.415
where: short stacking energy: -308.253
Base-Backbone interact. energy: -2.196
local terms energy: -393.420217
where:
bonds (distance) C4'-P energy: -69.599
bonds (distance) P-C4' energy: -84.062
flat angles C4'-P-C4' energy: -80.123
flat angles P-C4'-P energy: -61.142
tors. eta vs tors. theta energy: -98.495
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1138.568242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.568242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.265335 (E_RNA)
where:
Base-Base interactions energy: -761.488
where: short stacking energy: -331.341
Base-Backbone interact. energy: -1.319
local terms energy: -380.458489
where:
bonds (distance) C4'-P energy: -72.058
bonds (distance) P-C4' energy: -69.398
flat angles C4'-P-C4' energy: -74.818
flat angles P-C4'-P energy: -57.250
tors. eta vs tors. theta energy: -106.935
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: 5, replica: 8
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1011.899867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.899867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.546150 (E_RNA)
where:
Base-Base interactions energy: -667.678
where: short stacking energy: -268.852
Base-Backbone interact. energy: -1.937
local terms energy: -345.931662
where:
bonds (distance) C4'-P energy: -69.158
bonds (distance) P-C4' energy: -72.540
flat angles C4'-P-C4' energy: -71.740
flat angles P-C4'-P energy: -50.047
tors. eta vs tors. theta energy: -82.447
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -928.152208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.152208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.224473 (E_RNA)
where:
Base-Base interactions energy: -611.656
where: short stacking energy: -249.023
Base-Backbone interact. energy: -0.972
local terms energy: -319.596261
where:
bonds (distance) C4'-P energy: -61.263
bonds (distance) P-C4' energy: -71.759
flat angles C4'-P-C4' energy: -78.851
flat angles P-C4'-P energy: -40.722
tors. eta vs tors. theta energy: -67.001
Dist. restrs. and SS energy: 4.072 (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: 1
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -858.741426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.741426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.550743 (E_RNA)
where:
Base-Base interactions energy: -532.464
where: short stacking energy: -209.988
Base-Backbone interact. energy: -1.169
local terms energy: -328.918058
where:
bonds (distance) C4'-P energy: -65.473
bonds (distance) P-C4' energy: -79.936
flat angles C4'-P-C4' energy: -72.583
flat angles P-C4'-P energy: -49.845
tors. eta vs tors. theta energy: -61.081
Dist. restrs. and SS energy: 3.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -826.428785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.428785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.466774 (E_RNA)
where:
Base-Base interactions energy: -522.537
where: short stacking energy: -217.926
Base-Backbone interact. energy: 0.004
local terms energy: -307.933019
where:
bonds (distance) C4'-P energy: -72.883
bonds (distance) P-C4' energy: -69.155
flat angles C4'-P-C4' energy: -62.082
flat angles P-C4'-P energy: -39.925
tors. eta vs tors. theta energy: -63.888
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: 9, replica: 10
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -808.210745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.210745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.161165 (E_RNA)
where:
Base-Base interactions energy: -512.432
where: short stacking energy: -220.688
Base-Backbone interact. energy: -0.696
local terms energy: -307.033651
where:
bonds (distance) C4'-P energy: -66.934
bonds (distance) P-C4' energy: -59.879
flat angles C4'-P-C4' energy: -68.309
flat angles P-C4'-P energy: -46.806
tors. eta vs tors. theta energy: -65.107
Dist. restrs. and SS energy: 11.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -757.213012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.213012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.009804 (E_RNA)
where:
Base-Base interactions energy: -461.157
where: short stacking energy: -192.391
Base-Backbone interact. energy: -1.057
local terms energy: -300.796190
where:
bonds (distance) C4'-P energy: -58.625
bonds (distance) P-C4' energy: -67.448
flat angles C4'-P-C4' energy: -68.185
flat angles P-C4'-P energy: -51.801
tors. eta vs tors. theta energy: -54.739
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1311.720092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.720092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.410318 (E_RNA)
where:
Base-Base interactions energy: -903.908
where: short stacking energy: -314.906
Base-Backbone interact. energy: -4.642
local terms energy: -406.859942
where:
bonds (distance) C4'-P energy: -73.521
bonds (distance) P-C4' energy: -83.369
flat angles C4'-P-C4' energy: -82.066
flat angles P-C4'-P energy: -61.043
tors. eta vs tors. theta energy: -106.862
Dist. restrs. and SS energy: 3.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1293.527326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.527326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.988370 (E_RNA)
where:
Base-Base interactions energy: -872.662
where: short stacking energy: -357.507
Base-Backbone interact. energy: 0.522
local terms energy: -424.848266
where:
bonds (distance) C4'-P energy: -75.938
bonds (distance) P-C4' energy: -77.118
flat angles C4'-P-C4' energy: -83.571
flat angles P-C4'-P energy: -57.924
tors. eta vs tors. theta energy: -130.297
Dist. restrs. and SS energy: 3.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1169.066027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.066027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.074682 (E_RNA)
where:
Base-Base interactions energy: -786.658
where: short stacking energy: -314.168
Base-Backbone interact. energy: -1.106
local terms energy: -385.310133
where:
bonds (distance) C4'-P energy: -75.106
bonds (distance) P-C4' energy: -78.498
flat angles C4'-P-C4' energy: -80.016
flat angles P-C4'-P energy: -44.730
tors. eta vs tors. theta energy: -106.960
Dist. restrs. and SS energy: 4.009 (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: 7
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1113.233192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.233192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.371900 (E_RNA)
where:
Base-Base interactions energy: -768.391
where: short stacking energy: -307.534
Base-Backbone interact. energy: 1.467
local terms energy: -346.448168
where:
bonds (distance) C4'-P energy: -66.003
bonds (distance) P-C4' energy: -63.163
flat angles C4'-P-C4' energy: -68.554
flat angles P-C4'-P energy: -50.986
tors. eta vs tors. theta energy: -97.742
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1002.425974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.425974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.207328 (E_RNA)
where:
Base-Base interactions energy: -665.706
where: short stacking energy: -261.855
Base-Backbone interact. energy: -1.339
local terms energy: -339.162023
where:
bonds (distance) C4'-P energy: -56.507
bonds (distance) P-C4' energy: -67.204
flat angles C4'-P-C4' energy: -80.635
flat angles P-C4'-P energy: -51.929
tors. eta vs tors. theta energy: -82.887
Dist. restrs. and SS energy: 3.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -936.791846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.791846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.531783 (E_RNA)
where:
Base-Base interactions energy: -600.534
where: short stacking energy: -247.467
Base-Backbone interact. energy: 2.149
local terms energy: -343.147044
where:
bonds (distance) C4'-P energy: -73.638
bonds (distance) P-C4' energy: -59.185
flat angles C4'-P-C4' energy: -77.893
flat angles P-C4'-P energy: -53.691
tors. eta vs tors. theta energy: -78.740
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: 7, replica: 1
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -856.013413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.013413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.579815 (E_RNA)
where:
Base-Base interactions energy: -539.808
where: short stacking energy: -215.883
Base-Backbone interact. energy: 1.896
local terms energy: -321.667183
where:
bonds (distance) C4'-P energy: -70.457
bonds (distance) P-C4' energy: -73.670
flat angles C4'-P-C4' energy: -66.747
flat angles P-C4'-P energy: -52.561
tors. eta vs tors. theta energy: -58.233
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -802.132648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.132648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.081221 (E_RNA)
where:
Base-Base interactions energy: -519.871
where: short stacking energy: -207.256
Base-Backbone interact. energy: 4.632
local terms energy: -292.841926
where:
bonds (distance) C4'-P energy: -64.401
bonds (distance) P-C4' energy: -72.438
flat angles C4'-P-C4' energy: -78.230
flat angles P-C4'-P energy: -30.485
tors. eta vs tors. theta energy: -47.289
Dist. restrs. and SS energy: 5.949 (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: 6
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -776.763899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.977256 (E_RNA)
where:
Base-Base interactions energy: -510.913
where: short stacking energy: -200.588
Base-Backbone interact. energy: 5.182
local terms energy: -275.245846
where:
bonds (distance) C4'-P energy: -58.005
bonds (distance) P-C4' energy: -67.184
flat angles C4'-P-C4' energy: -54.613
flat angles P-C4'-P energy: -43.522
tors. eta vs tors. theta energy: -51.922
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: 10, replica: 10
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -733.082550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.082550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.440459 (E_RNA)
where:
Base-Base interactions energy: -502.365
where: short stacking energy: -195.852
Base-Backbone interact. energy: 1.185
local terms energy: -238.259622
where:
bonds (distance) C4'-P energy: -48.600
bonds (distance) P-C4' energy: -46.491
flat angles C4'-P-C4' energy: -69.172
flat angles P-C4'-P energy: -29.424
tors. eta vs tors. theta energy: -44.573
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: 3
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1327.372245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.372245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.466776 (E_RNA)
where:
Base-Base interactions energy: -918.785
where: short stacking energy: -356.065
Base-Backbone interact. energy: -2.642
local terms energy: -410.039315
where:
bonds (distance) C4'-P energy: -76.802
bonds (distance) P-C4' energy: -71.412
flat angles C4'-P-C4' energy: -83.062
flat angles P-C4'-P energy: -64.361
tors. eta vs tors. theta energy: -114.402
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1297.946220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.946220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.020693 (E_RNA)
where:
Base-Base interactions energy: -873.646
where: short stacking energy: -365.897
Base-Backbone interact. energy: 0.147
local terms energy: -428.521982
where:
bonds (distance) C4'-P energy: -77.319
bonds (distance) P-C4' energy: -77.775
flat angles C4'-P-C4' energy: -94.326
flat angles P-C4'-P energy: -57.950
tors. eta vs tors. theta energy: -121.152
Dist. restrs. and SS energy: 4.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1154.329699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.329699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.061148 (E_RNA)
where:
Base-Base interactions energy: -787.998
where: short stacking energy: -316.555
Base-Backbone interact. energy: -3.745
local terms energy: -368.318123
where:
bonds (distance) C4'-P energy: -71.806
bonds (distance) P-C4' energy: -62.464
flat angles C4'-P-C4' energy: -76.095
flat angles P-C4'-P energy: -54.086
tors. eta vs tors. theta energy: -103.867
Dist. restrs. and SS energy: 5.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1146.455235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.455235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.711960 (E_RNA)
where:
Base-Base interactions energy: -763.792
where: short stacking energy: -304.473
Base-Backbone interact. energy: -1.680
local terms energy: -381.240273
where:
bonds (distance) C4'-P energy: -75.470
bonds (distance) P-C4' energy: -76.194
flat angles C4'-P-C4' energy: -82.919
flat angles P-C4'-P energy: -37.298
tors. eta vs tors. theta energy: -109.358
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1026.953233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.953233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.397900 (E_RNA)
where:
Base-Base interactions energy: -685.181
where: short stacking energy: -263.752
Base-Backbone interact. energy: 1.775
local terms energy: -348.991914
where:
bonds (distance) C4'-P energy: -63.105
bonds (distance) P-C4' energy: -72.266
flat angles C4'-P-C4' energy: -83.373
flat angles P-C4'-P energy: -48.029
tors. eta vs tors. theta energy: -82.219
Dist. restrs. and SS energy: 5.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -926.229897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.229897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.922607 (E_RNA)
where:
Base-Base interactions energy: -579.668
where: short stacking energy: -241.902
Base-Backbone interact. energy: 0.997
local terms energy: -351.251773
where:
bonds (distance) C4'-P energy: -63.849
bonds (distance) P-C4' energy: -70.941
flat angles C4'-P-C4' energy: -80.924
flat angles P-C4'-P energy: -53.060
tors. eta vs tors. theta energy: -82.477
Dist. restrs. and SS energy: 3.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -896.837904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.837904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.414285 (E_RNA)
where:
Base-Base interactions energy: -559.245
where: short stacking energy: -218.672
Base-Backbone interact. energy: -2.109
local terms energy: -339.060580
where:
bonds (distance) C4'-P energy: -78.859
bonds (distance) P-C4' energy: -81.794
flat angles C4'-P-C4' energy: -71.503
flat angles P-C4'-P energy: -42.994
tors. eta vs tors. theta energy: -63.911
Dist. restrs. and SS energy: 3.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -831.737457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.737457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.720552 (E_RNA)
where:
Base-Base interactions energy: -537.586
where: short stacking energy: -218.790
Base-Backbone interact. energy: -0.579
local terms energy: -299.555152
where:
bonds (distance) C4'-P energy: -61.962
bonds (distance) P-C4' energy: -70.115
flat angles C4'-P-C4' energy: -73.473
flat angles P-C4'-P energy: -33.192
tors. eta vs tors. theta energy: -60.814
Dist. restrs. and SS energy: 5.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -784.675173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.675173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.195414 (E_RNA)
where:
Base-Base interactions energy: -501.947
where: short stacking energy: -192.593
Base-Backbone interact. energy: 1.845
local terms energy: -289.093715
where:
bonds (distance) C4'-P energy: -71.982
bonds (distance) P-C4' energy: -72.845
flat angles C4'-P-C4' energy: -62.877
flat angles P-C4'-P energy: -29.864
tors. eta vs tors. theta energy: -51.525
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: 10, replica: 10
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -715.027999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.027999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.333271 (E_RNA)
where:
Base-Base interactions energy: -452.228
where: short stacking energy: -188.571
Base-Backbone interact. energy: -0.098
local terms energy: -268.007390
where:
bonds (distance) C4'-P energy: -55.786
bonds (distance) P-C4' energy: -58.779
flat angles C4'-P-C4' energy: -62.827
flat angles P-C4'-P energy: -42.332
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 5.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1319.817882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.817882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.672296 (E_RNA)
where:
Base-Base interactions energy: -923.164
where: short stacking energy: -346.340
Base-Backbone interact. energy: -1.867
local terms energy: -399.641131
where:
bonds (distance) C4'-P energy: -68.865
bonds (distance) P-C4' energy: -75.758
flat angles C4'-P-C4' energy: -86.396
flat angles P-C4'-P energy: -61.400
tors. eta vs tors. theta energy: -107.223
Dist. restrs. and SS energy: 4.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1293.197234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.197234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.128868 (E_RNA)
where:
Base-Base interactions energy: -863.161
where: short stacking energy: -359.848
Base-Backbone interact. energy: -1.908
local terms energy: -432.059673
where:
bonds (distance) C4'-P energy: -78.735
bonds (distance) P-C4' energy: -74.435
flat angles C4'-P-C4' energy: -91.422
flat angles P-C4'-P energy: -64.623
tors. eta vs tors. theta energy: -122.845
Dist. restrs. and SS energy: 3.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1155.381561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.381561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.405503 (E_RNA)
where:
Base-Base interactions energy: -772.256
where: short stacking energy: -337.106
Base-Backbone interact. energy: -1.088
local terms energy: -383.061330
where:
bonds (distance) C4'-P energy: -71.075
bonds (distance) P-C4' energy: -75.576
flat angles C4'-P-C4' energy: -77.717
flat angles P-C4'-P energy: -56.316
tors. eta vs tors. theta energy: -102.377
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1150.050299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.050299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.346484 (E_RNA)
where:
Base-Base interactions energy: -766.802
where: short stacking energy: -318.772
Base-Backbone interact. energy: -0.435
local terms energy: -387.110081
where:
bonds (distance) C4'-P energy: -65.369
bonds (distance) P-C4' energy: -79.948
flat angles C4'-P-C4' energy: -85.466
flat angles P-C4'-P energy: -53.858
tors. eta vs tors. theta energy: -102.469
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: 5, replica: 8
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1041.078783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.078783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.458493 (E_RNA)
where:
Base-Base interactions energy: -689.261
where: short stacking energy: -268.728
Base-Backbone interact. energy: 4.178
local terms energy: -360.374639
where:
bonds (distance) C4'-P energy: -65.489
bonds (distance) P-C4' energy: -82.905
flat angles C4'-P-C4' energy: -75.938
flat angles P-C4'-P energy: -51.726
tors. eta vs tors. theta energy: -84.317
Dist. restrs. and SS energy: 4.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -878.531619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.531619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.447871 (E_RNA)
where:
Base-Base interactions energy: -590.622
where: short stacking energy: -241.054
Base-Backbone interact. energy: 0.603
local terms energy: -293.428962
where:
bonds (distance) C4'-P energy: -46.836
bonds (distance) P-C4' energy: -62.968
flat angles C4'-P-C4' energy: -72.837
flat angles P-C4'-P energy: -48.984
tors. eta vs tors. theta energy: -61.803
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: 7, replica: 6
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -853.067929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.067929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.829348 (E_RNA)
where:
Base-Base interactions energy: -548.573
where: short stacking energy: -201.603
Base-Backbone interact. energy: 0.007
local terms energy: -312.262707
where:
bonds (distance) C4'-P energy: -72.558
bonds (distance) P-C4' energy: -75.041
flat angles C4'-P-C4' energy: -73.434
flat angles P-C4'-P energy: -37.460
tors. eta vs tors. theta energy: -53.769
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: 1
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -865.300989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.300989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.574599 (E_RNA)
where:
Base-Base interactions energy: -570.286
where: short stacking energy: -224.977
Base-Backbone interact. energy: -1.768
local terms energy: -297.520674
where:
bonds (distance) C4'-P energy: -70.561
bonds (distance) P-C4' energy: -55.017
flat angles C4'-P-C4' energy: -73.397
flat angles P-C4'-P energy: -47.838
tors. eta vs tors. theta energy: -50.708
Dist. restrs. and SS energy: 4.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -796.620578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.620578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.796571 (E_RNA)
where:
Base-Base interactions energy: -511.640
where: short stacking energy: -197.410
Base-Backbone interact. energy: -0.766
local terms energy: -289.390232
where:
bonds (distance) C4'-P energy: -57.491
bonds (distance) P-C4' energy: -66.280
flat angles C4'-P-C4' energy: -73.015
flat angles P-C4'-P energy: -45.062
tors. eta vs tors. theta energy: -47.542
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -662.792413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.792413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.207763 (E_RNA)
where:
Base-Base interactions energy: -406.251
where: short stacking energy: -139.143
Base-Backbone interact. energy: 0.978
local terms energy: -262.934081
where:
bonds (distance) C4'-P energy: -66.671
bonds (distance) P-C4' energy: -67.021
flat angles C4'-P-C4' energy: -68.571
flat angles P-C4'-P energy: -32.856
tors. eta vs tors. theta energy: -27.815
Dist. restrs. and SS energy: 5.415 (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: 257
Temperature: 0.900000
Total energy: -1312.672158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.672158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.387241 (E_RNA)
where:
Base-Base interactions energy: -917.422
where: short stacking energy: -332.237
Base-Backbone interact. energy: -1.577
local terms energy: -398.387551
where:
bonds (distance) C4'-P energy: -82.894
bonds (distance) P-C4' energy: -77.591
flat angles C4'-P-C4' energy: -84.790
flat angles P-C4'-P energy: -54.461
tors. eta vs tors. theta energy: -98.652
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: 2, replica: 4
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1292.018243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.018243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.804911 (E_RNA)
where:
Base-Base interactions energy: -871.656
where: short stacking energy: -368.128
Base-Backbone interact. energy: -0.427
local terms energy: -424.722463
where:
bonds (distance) C4'-P energy: -81.823
bonds (distance) P-C4' energy: -67.621
flat angles C4'-P-C4' energy: -94.118
flat angles P-C4'-P energy: -54.304
tors. eta vs tors. theta energy: -126.857
Dist. restrs. and SS energy: 4.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1161.050538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.050538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.755850 (E_RNA)
where:
Base-Base interactions energy: -778.186
where: short stacking energy: -326.007
Base-Backbone interact. energy: -1.247
local terms energy: -382.322771
where:
bonds (distance) C4'-P energy: -63.055
bonds (distance) P-C4' energy: -70.246
flat angles C4'-P-C4' energy: -88.795
flat angles P-C4'-P energy: -52.904
tors. eta vs tors. theta energy: -107.322
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1135.494684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.494684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.834100 (E_RNA)
where:
Base-Base interactions energy: -758.272
where: short stacking energy: -300.579
Base-Backbone interact. energy: 2.544
local terms energy: -385.105639
where:
bonds (distance) C4'-P energy: -69.715
bonds (distance) P-C4' energy: -71.029
flat angles C4'-P-C4' energy: -90.860
flat angles P-C4'-P energy: -56.673
tors. eta vs tors. theta energy: -96.828
Dist. restrs. and SS energy: 5.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1048.953444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.953444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.361143 (E_RNA)
where:
Base-Base interactions energy: -703.519
where: short stacking energy: -277.202
Base-Backbone interact. energy: 0.240
local terms energy: -349.081709
where:
bonds (distance) C4'-P energy: -61.297
bonds (distance) P-C4' energy: -61.563
flat angles C4'-P-C4' energy: -78.675
flat angles P-C4'-P energy: -53.841
tors. eta vs tors. theta energy: -93.706
Dist. restrs. and SS energy: 3.408 (S_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: 257
Temperature: 1.150000
Total energy: -886.560716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.560716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.773063 (E_RNA)
where:
Base-Base interactions energy: -555.864
where: short stacking energy: -212.876
Base-Backbone interact. energy: -2.399
local terms energy: -332.510160
where:
bonds (distance) C4'-P energy: -73.933
bonds (distance) P-C4' energy: -76.552
flat angles C4'-P-C4' energy: -71.059
flat angles P-C4'-P energy: -42.805
tors. eta vs tors. theta energy: -68.161
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: 7, replica: 6
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -854.297197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.297197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.872621 (E_RNA)
where:
Base-Base interactions energy: -537.917
where: short stacking energy: -229.425
Base-Backbone interact. energy: 0.252
local terms energy: -322.207433
where:
bonds (distance) C4'-P energy: -55.030
bonds (distance) P-C4' energy: -67.075
flat angles C4'-P-C4' energy: -82.740
flat angles P-C4'-P energy: -53.090
tors. eta vs tors. theta energy: -64.273
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: 8, replica: 5
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -839.792632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.792632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.077280 (E_RNA)
where:
Base-Base interactions energy: -538.966
where: short stacking energy: -214.263
Base-Backbone interact. energy: 0.827
local terms energy: -305.938463
where:
bonds (distance) C4'-P energy: -58.810
bonds (distance) P-C4' energy: -61.132
flat angles C4'-P-C4' energy: -78.256
flat angles P-C4'-P energy: -38.213
tors. eta vs tors. theta energy: -69.527
Dist. restrs. and SS energy: 4.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -802.698479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.698479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.522759 (E_RNA)
where:
Base-Base interactions energy: -521.847
where: short stacking energy: -212.575
Base-Backbone interact. energy: 0.347
local terms energy: -286.023039
where:
bonds (distance) C4'-P energy: -74.218
bonds (distance) P-C4' energy: -62.022
flat angles C4'-P-C4' energy: -66.545
flat angles P-C4'-P energy: -32.114
tors. eta vs tors. theta energy: -51.124
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -658.727570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.727570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.099199 (E_RNA)
where:
Base-Base interactions energy: -420.713
where: short stacking energy: -168.780
Base-Backbone interact. energy: 2.965
local terms energy: -246.350782
where:
bonds (distance) C4'-P energy: -67.530
bonds (distance) P-C4' energy: -59.826
flat angles C4'-P-C4' energy: -47.551
flat angles P-C4'-P energy: -46.945
tors. eta vs tors. theta energy: -24.498
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1304.163158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.163158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.620910 (E_RNA)
where:
Base-Base interactions energy: -894.980
where: short stacking energy: -347.654
Base-Backbone interact. energy: -3.302
local terms energy: -410.338705
where:
bonds (distance) C4'-P energy: -82.816
bonds (distance) P-C4' energy: -68.369
flat angles C4'-P-C4' energy: -92.147
flat angles P-C4'-P energy: -53.036
tors. eta vs tors. theta energy: -113.970
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: 2, replica: 4
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1315.092299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.092299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.767838 (E_RNA)
where:
Base-Base interactions energy: -908.737
where: short stacking energy: -377.657
Base-Backbone interact. energy: -1.491
local terms energy: -410.539359
where:
bonds (distance) C4'-P energy: -67.242
bonds (distance) P-C4' energy: -75.138
flat angles C4'-P-C4' energy: -80.592
flat angles P-C4'-P energy: -61.204
tors. eta vs tors. theta energy: -126.363
Dist. restrs. and SS energy: 5.676 (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: 9
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1185.437639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.437639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.075783 (E_RNA)
where:
Base-Base interactions energy: -794.878
where: short stacking energy: -333.979
Base-Backbone interact. energy: -0.548
local terms energy: -392.650008
where:
bonds (distance) C4'-P energy: -70.787
bonds (distance) P-C4' energy: -81.285
flat angles C4'-P-C4' energy: -86.347
flat angles P-C4'-P energy: -51.816
tors. eta vs tors. theta energy: -102.415
Dist. restrs. and SS energy: 2.638 (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: 7
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1103.029364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.029364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.697207 (E_RNA)
where:
Base-Base interactions energy: -724.217
where: short stacking energy: -290.776
Base-Backbone interact. energy: -1.871
local terms energy: -377.609951
where:
bonds (distance) C4'-P energy: -71.412
bonds (distance) P-C4' energy: -74.993
flat angles C4'-P-C4' energy: -83.930
flat angles P-C4'-P energy: -53.752
tors. eta vs tors. theta energy: -93.524
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1050.538277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.538277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.656314 (E_RNA)
where:
Base-Base interactions energy: -679.242
where: short stacking energy: -286.897
Base-Backbone interact. energy: -1.819
local terms energy: -374.595752
where:
bonds (distance) C4'-P energy: -77.245
bonds (distance) P-C4' energy: -70.211
flat angles C4'-P-C4' energy: -73.525
flat angles P-C4'-P energy: -59.959
tors. eta vs tors. theta energy: -93.656
Dist. restrs. and SS energy: 5.118 (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: 258
Temperature: 1.150000
Total energy: -913.446705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.446705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.276880 (E_RNA)
where:
Base-Base interactions energy: -578.546
where: short stacking energy: -252.142
Base-Backbone interact. energy: -0.638
local terms energy: -338.092935
where:
bonds (distance) C4'-P energy: -69.142
bonds (distance) P-C4' energy: -69.160
flat angles C4'-P-C4' energy: -66.619
flat angles P-C4'-P energy: -57.358
tors. eta vs tors. theta energy: -75.813
Dist. restrs. and SS energy: 3.830 (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: 5
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -854.590464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.590464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.897869 (E_RNA)
where:
Base-Base interactions energy: -545.967
where: short stacking energy: -229.087
Base-Backbone interact. energy: -0.297
local terms energy: -311.634081
where:
bonds (distance) C4'-P energy: -68.344
bonds (distance) P-C4' energy: -62.956
flat angles C4'-P-C4' energy: -57.831
flat angles P-C4'-P energy: -36.601
tors. eta vs tors. theta energy: -85.902
Dist. restrs. and SS energy: 3.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -830.422692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.422692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.448967 (E_RNA)
where:
Base-Base interactions energy: -545.584
where: short stacking energy: -216.135
Base-Backbone interact. energy: 0.116
local terms energy: -289.981303
where:
bonds (distance) C4'-P energy: -61.268
bonds (distance) P-C4' energy: -70.949
flat angles C4'-P-C4' energy: -64.338
flat angles P-C4'-P energy: -31.964
tors. eta vs tors. theta energy: -61.461
Dist. restrs. and SS energy: 5.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -795.478777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.478777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.449870 (E_RNA)
where:
Base-Base interactions energy: -512.783
where: short stacking energy: -206.307
Base-Backbone interact. energy: -1.130
local terms energy: -286.536917
where:
bonds (distance) C4'-P energy: -56.993
bonds (distance) P-C4' energy: -76.075
flat angles C4'-P-C4' energy: -55.107
flat angles P-C4'-P energy: -27.367
tors. eta vs tors. theta energy: -70.995
Dist. restrs. and SS energy: 4.971 (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: 258
Temperature: 1.350000
Total energy: -667.773383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.773383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.470708 (E_RNA)
where:
Base-Base interactions energy: -418.823
where: short stacking energy: -153.460
Base-Backbone interact. energy: -0.509
local terms energy: -257.138687
where:
bonds (distance) C4'-P energy: -54.404
bonds (distance) P-C4' energy: -59.069
flat angles C4'-P-C4' energy: -68.964
flat angles P-C4'-P energy: -29.146
tors. eta vs tors. theta energy: -45.557
Dist. restrs. and SS energy: 8.697 (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: 3
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1312.395517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.395517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.843816 (E_RNA)
where:
Base-Base interactions energy: -899.598
where: short stacking energy: -335.096
Base-Backbone interact. energy: -4.202
local terms energy: -412.044060
where:
bonds (distance) C4'-P energy: -79.577
bonds (distance) P-C4' energy: -85.630
flat angles C4'-P-C4' energy: -83.960
flat angles P-C4'-P energy: -51.356
tors. eta vs tors. theta energy: -111.522
Dist. restrs. and SS energy: 3.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1307.894489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.894489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.479543 (E_RNA)
where:
Base-Base interactions energy: -889.871
where: short stacking energy: -375.332
Base-Backbone interact. energy: 1.201
local terms energy: -423.809571
where:
bonds (distance) C4'-P energy: -74.801
bonds (distance) P-C4' energy: -83.749
flat angles C4'-P-C4' energy: -89.755
flat angles P-C4'-P energy: -52.233
tors. eta vs tors. theta energy: -123.271
Dist. restrs. and SS energy: 4.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1160.312682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.312682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.546059 (E_RNA)
where:
Base-Base interactions energy: -785.547
where: short stacking energy: -322.693
Base-Backbone interact. energy: -1.065
local terms energy: -377.934070
where:
bonds (distance) C4'-P energy: -77.914
bonds (distance) P-C4' energy: -56.252
flat angles C4'-P-C4' energy: -92.406
flat angles P-C4'-P energy: -49.318
tors. eta vs tors. theta energy: -102.045
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: 4, replica: 7
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1117.440764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.440764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.837894 (E_RNA)
where:
Base-Base interactions energy: -740.149
where: short stacking energy: -292.405
Base-Backbone interact. energy: -1.890
local terms energy: -375.799265
where:
bonds (distance) C4'-P energy: -80.997
bonds (distance) P-C4' energy: -71.895
flat angles C4'-P-C4' energy: -81.952
flat angles P-C4'-P energy: -43.818
tors. eta vs tors. theta energy: -97.137
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1031.369231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.369231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.999256 (E_RNA)
where:
Base-Base interactions energy: -690.365
where: short stacking energy: -273.529
Base-Backbone interact. energy: -1.635
local terms energy: -342.999448
where:
bonds (distance) C4'-P energy: -65.284
bonds (distance) P-C4' energy: -67.393
flat angles C4'-P-C4' energy: -72.681
flat angles P-C4'-P energy: -52.154
tors. eta vs tors. theta energy: -85.488
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -938.049110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.049110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.061018 (E_RNA)
where:
Base-Base interactions energy: -614.619
where: short stacking energy: -253.362
Base-Backbone interact. energy: 0.192
local terms energy: -327.633223
where:
bonds (distance) C4'-P energy: -63.394
bonds (distance) P-C4' energy: -70.832
flat angles C4'-P-C4' energy: -64.229
flat angles P-C4'-P energy: -51.446
tors. eta vs tors. theta energy: -77.733
Dist. restrs. and SS energy: 4.012 (S_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: 259
Temperature: 1.200000
Total energy: -858.452841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.452841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.317343 (E_RNA)
where:
Base-Base interactions energy: -555.227
where: short stacking energy: -201.955
Base-Backbone interact. energy: -1.220
local terms energy: -306.870732
where:
bonds (distance) C4'-P energy: -76.313
bonds (distance) P-C4' energy: -56.598
flat angles C4'-P-C4' energy: -70.570
flat angles P-C4'-P energy: -41.780
tors. eta vs tors. theta energy: -61.610
Dist. restrs. and SS energy: 4.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -831.728592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.728592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.946065 (E_RNA)
where:
Base-Base interactions energy: -537.880
where: short stacking energy: -195.222
Base-Backbone interact. energy: -0.801
local terms energy: -298.264207
where:
bonds (distance) C4'-P energy: -64.397
bonds (distance) P-C4' energy: -77.619
flat angles C4'-P-C4' energy: -64.277
flat angles P-C4'-P energy: -40.304
tors. eta vs tors. theta energy: -51.667
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: 9, replica: 1
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -769.662640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.662640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.201590 (E_RNA)
where:
Base-Base interactions energy: -474.143
where: short stacking energy: -175.544
Base-Backbone interact. energy: 0.184
local terms energy: -303.242454
where:
bonds (distance) C4'-P energy: -66.566
bonds (distance) P-C4' energy: -65.441
flat angles C4'-P-C4' energy: -76.738
flat angles P-C4'-P energy: -36.773
tors. eta vs tors. theta energy: -57.724
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: 10, replica: 10
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -699.614036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.614036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.635062 (E_RNA)
where:
Base-Base interactions energy: -454.765
where: short stacking energy: -168.629
Base-Backbone interact. energy: 0.263
local terms energy: -247.133650
where:
bonds (distance) C4'-P energy: -53.107
bonds (distance) P-C4' energy: -69.965
flat angles C4'-P-C4' energy: -44.619
flat angles P-C4'-P energy: -39.723
tors. eta vs tors. theta energy: -39.720
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: 1, replica: 4
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1333.287259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.287259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.504862 (E_RNA)
where:
Base-Base interactions energy: -910.562
where: short stacking energy: -388.056
Base-Backbone interact. energy: -1.685
local terms energy: -427.258062
where:
bonds (distance) C4'-P energy: -67.803
bonds (distance) P-C4' energy: -78.267
flat angles C4'-P-C4' energy: -89.695
flat angles P-C4'-P energy: -61.742
tors. eta vs tors. theta energy: -129.752
Dist. restrs. and SS energy: 6.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1282.413827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.413827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.392131 (E_RNA)
where:
Base-Base interactions energy: -892.415
where: short stacking energy: -357.806
Base-Backbone interact. energy: -0.044
local terms energy: -393.932688
where:
bonds (distance) C4'-P energy: -62.074
bonds (distance) P-C4' energy: -75.320
flat angles C4'-P-C4' energy: -83.167
flat angles P-C4'-P energy: -61.574
tors. eta vs tors. theta energy: -111.797
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1180.280060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.280060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.397252 (E_RNA)
where:
Base-Base interactions energy: -788.823
where: short stacking energy: -332.736
Base-Backbone interact. energy: 0.262
local terms energy: -395.836252
where:
bonds (distance) C4'-P energy: -69.249
bonds (distance) P-C4' energy: -73.707
flat angles C4'-P-C4' energy: -85.871
flat angles P-C4'-P energy: -54.756
tors. eta vs tors. theta energy: -112.252
Dist. restrs. and SS energy: 4.117 (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: 260
Temperature: 1.050000
Total energy: -1133.505004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.505004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.461199 (E_RNA)
where:
Base-Base interactions energy: -745.658
where: short stacking energy: -290.012
Base-Backbone interact. energy: -0.274
local terms energy: -388.529263
where:
bonds (distance) C4'-P energy: -72.406
bonds (distance) P-C4' energy: -84.046
flat angles C4'-P-C4' energy: -84.380
flat angles P-C4'-P energy: -52.414
tors. eta vs tors. theta energy: -95.283
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: 8
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1042.715883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.715883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.038603 (E_RNA)
where:
Base-Base interactions energy: -684.881
where: short stacking energy: -271.591
Base-Backbone interact. energy: -2.948
local terms energy: -361.210197
where:
bonds (distance) C4'-P energy: -75.017
bonds (distance) P-C4' energy: -71.634
flat angles C4'-P-C4' energy: -81.037
flat angles P-C4'-P energy: -53.842
tors. eta vs tors. theta energy: -79.680
Dist. restrs. and SS energy: 6.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -910.852632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.852632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.933843 (E_RNA)
where:
Base-Base interactions energy: -578.146
where: short stacking energy: -247.842
Base-Backbone interact. energy: -0.062
local terms energy: -339.725255
where:
bonds (distance) C4'-P energy: -77.879
bonds (distance) P-C4' energy: -69.151
flat angles C4'-P-C4' energy: -71.131
flat angles P-C4'-P energy: -43.424
tors. eta vs tors. theta energy: -78.141
Dist. restrs. and SS energy: 7.081 (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: 6
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -869.439520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.439520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.854848 (E_RNA)
where:
Base-Base interactions energy: -571.007
where: short stacking energy: -225.806
Base-Backbone interact. energy: -0.386
local terms energy: -303.462166
where:
bonds (distance) C4'-P energy: -56.643
bonds (distance) P-C4' energy: -56.721
flat angles C4'-P-C4' energy: -77.183
flat angles P-C4'-P energy: -48.161
tors. eta vs tors. theta energy: -64.754
Dist. restrs. and SS energy: 5.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -802.544844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.544844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.430332 (E_RNA)
where:
Base-Base interactions energy: -516.877
where: short stacking energy: -213.423
Base-Backbone interact. energy: -0.470
local terms energy: -291.084033
where:
bonds (distance) C4'-P energy: -57.879
bonds (distance) P-C4' energy: -73.717
flat angles C4'-P-C4' energy: -65.825
flat angles P-C4'-P energy: -42.262
tors. eta vs tors. theta energy: -51.401
Dist. restrs. and SS energy: 5.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -782.494207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.494207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.371732 (E_RNA)
where:
Base-Base interactions energy: -490.053
where: short stacking energy: -196.936
Base-Backbone interact. energy: -1.292
local terms energy: -298.026665
where:
bonds (distance) C4'-P energy: -67.863
bonds (distance) P-C4' energy: -62.405
flat angles C4'-P-C4' energy: -61.156
flat angles P-C4'-P energy: -40.623
tors. eta vs tors. theta energy: -65.979
Dist. restrs. and SS energy: 6.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -713.735945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.735945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.231576 (E_RNA)
where:
Base-Base interactions energy: -460.129
where: short stacking energy: -182.387
Base-Backbone interact. energy: -0.880
local terms energy: -253.222263
where:
bonds (distance) C4'-P energy: -67.386
bonds (distance) P-C4' energy: -61.741
flat angles C4'-P-C4' energy: -55.657
flat angles P-C4'-P energy: -33.554
tors. eta vs tors. theta energy: -34.884
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1311.844599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.844599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.379845 (E_RNA)
where:
Base-Base interactions energy: -904.740
where: short stacking energy: -354.879
Base-Backbone interact. energy: 1.007
local terms energy: -413.646946
where:
bonds (distance) C4'-P energy: -74.451
bonds (distance) P-C4' energy: -73.714
flat angles C4'-P-C4' energy: -86.971
flat angles P-C4'-P energy: -60.123
tors. eta vs tors. theta energy: -118.388
Dist. restrs. and SS energy: 5.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1289.650765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.650765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.947785 (E_RNA)
where:
Base-Base interactions energy: -899.588
where: short stacking energy: -337.825
Base-Backbone interact. energy: -1.302
local terms energy: -392.057653
where:
bonds (distance) C4'-P energy: -74.993
bonds (distance) P-C4' energy: -73.759
flat angles C4'-P-C4' energy: -88.043
flat angles P-C4'-P energy: -50.714
tors. eta vs tors. theta energy: -104.548
Dist. restrs. and SS energy: 3.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1183.229288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.846554 (E_RNA)
where:
Base-Base interactions energy: -803.648
where: short stacking energy: -342.282
Base-Backbone interact. energy: -0.209
local terms energy: -383.989684
where:
bonds (distance) C4'-P energy: -65.367
bonds (distance) P-C4' energy: -72.890
flat angles C4'-P-C4' energy: -80.359
flat angles P-C4'-P energy: -63.631
tors. eta vs tors. theta energy: -101.744
Dist. restrs. and SS energy: 4.617 (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: 7
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1093.875662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.875662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.180118 (E_RNA)
where:
Base-Base interactions energy: -722.448
where: short stacking energy: -294.419
Base-Backbone interact. energy: -2.365
local terms energy: -370.367073
where:
bonds (distance) C4'-P energy: -72.098
bonds (distance) P-C4' energy: -71.506
flat angles C4'-P-C4' energy: -77.839
flat angles P-C4'-P energy: -55.201
tors. eta vs tors. theta energy: -93.723
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1071.417282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.417282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.864369 (E_RNA)
where:
Base-Base interactions energy: -708.648
where: short stacking energy: -269.638
Base-Backbone interact. energy: 1.285
local terms energy: -368.501294
where:
bonds (distance) C4'-P energy: -69.773
bonds (distance) P-C4' energy: -82.884
flat angles C4'-P-C4' energy: -69.516
flat angles P-C4'-P energy: -59.353
tors. eta vs tors. theta energy: -86.975
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -948.507100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.507100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.360502 (E_RNA)
where:
Base-Base interactions energy: -636.950
where: short stacking energy: -245.275
Base-Backbone interact. energy: 0.774
local terms energy: -317.184610
where:
bonds (distance) C4'-P energy: -62.785
bonds (distance) P-C4' energy: -60.066
flat angles C4'-P-C4' energy: -72.338
flat angles P-C4'-P energy: -45.223
tors. eta vs tors. theta energy: -76.774
Dist. restrs. and SS energy: 4.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -848.982203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.982203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.019592 (E_RNA)
where:
Base-Base interactions energy: -561.878
where: short stacking energy: -224.200
Base-Backbone interact. energy: -1.385
local terms energy: -290.755674
where:
bonds (distance) C4'-P energy: -66.229
bonds (distance) P-C4' energy: -66.050
flat angles C4'-P-C4' energy: -62.732
flat angles P-C4'-P energy: -37.209
tors. eta vs tors. theta energy: -58.534
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -825.754766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.754766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.188037 (E_RNA)
where:
Base-Base interactions energy: -547.880
where: short stacking energy: -215.755
Base-Backbone interact. energy: 0.252
local terms energy: -283.560039
where:
bonds (distance) C4'-P energy: -43.746
bonds (distance) P-C4' energy: -68.164
flat angles C4'-P-C4' energy: -62.071
flat angles P-C4'-P energy: -52.285
tors. eta vs tors. theta energy: -57.293
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -733.380472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.380472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.804325 (E_RNA)
where:
Base-Base interactions energy: -452.634
where: short stacking energy: -179.760
Base-Backbone interact. energy: 1.451
local terms energy: -288.621580
where:
bonds (distance) C4'-P energy: -61.911
bonds (distance) P-C4' energy: -70.605
flat angles C4'-P-C4' energy: -63.014
flat angles P-C4'-P energy: -38.782
tors. eta vs tors. theta energy: -54.309
Dist. restrs. and SS energy: 6.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -682.071061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.071061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.457789 (E_RNA)
where:
Base-Base interactions energy: -417.564
where: short stacking energy: -166.381
Base-Backbone interact. energy: -0.839
local terms energy: -265.055230
where:
bonds (distance) C4'-P energy: -58.566
bonds (distance) P-C4' energy: -69.374
flat angles C4'-P-C4' energy: -64.789
flat angles P-C4'-P energy: -34.768
tors. eta vs tors. theta energy: -37.558
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: 1, replica: 4
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1334.005127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.005127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.052285 (E_RNA)
where:
Base-Base interactions energy: -917.000
where: short stacking energy: -370.269
Base-Backbone interact. energy: -2.723
local terms energy: -418.328865
where:
bonds (distance) C4'-P energy: -81.702
bonds (distance) P-C4' energy: -67.088
flat angles C4'-P-C4' energy: -82.704
flat angles P-C4'-P energy: -65.194
tors. eta vs tors. theta energy: -121.641
Dist. restrs. and SS energy: 4.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1288.286359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.286359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.069598 (E_RNA)
where:
Base-Base interactions energy: -896.284
where: short stacking energy: -326.395
Base-Backbone interact. energy: -2.552
local terms energy: -393.233918
where:
bonds (distance) C4'-P energy: -77.989
bonds (distance) P-C4' energy: -66.854
flat angles C4'-P-C4' energy: -83.716
flat angles P-C4'-P energy: -58.813
tors. eta vs tors. theta energy: -105.862
Dist. restrs. and SS energy: 3.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1156.950340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.950340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.029310 (E_RNA)
where:
Base-Base interactions energy: -766.528
where: short stacking energy: -295.283
Base-Backbone interact. energy: -1.302
local terms energy: -395.199557
where:
bonds (distance) C4'-P energy: -71.089
bonds (distance) P-C4' energy: -85.348
flat angles C4'-P-C4' energy: -85.337
flat angles P-C4'-P energy: -53.936
tors. eta vs tors. theta energy: -99.490
Dist. restrs. and SS energy: 6.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1084.243119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.243119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.613351 (E_RNA)
where:
Base-Base interactions energy: -709.313
where: short stacking energy: -295.701
Base-Backbone interact. energy: 1.484
local terms energy: -377.784350
where:
bonds (distance) C4'-P energy: -75.555
bonds (distance) P-C4' energy: -68.736
flat angles C4'-P-C4' energy: -89.387
flat angles P-C4'-P energy: -52.824
tors. eta vs tors. theta energy: -91.282
Dist. restrs. and SS energy: 1.370 (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: 8
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1037.486265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.486265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.685803 (E_RNA)
where:
Base-Base interactions energy: -687.164
where: short stacking energy: -265.510
Base-Backbone interact. energy: -1.486
local terms energy: -353.035746
where:
bonds (distance) C4'-P energy: -74.904
bonds (distance) P-C4' energy: -80.474
flat angles C4'-P-C4' energy: -70.981
flat angles P-C4'-P energy: -44.083
tors. eta vs tors. theta energy: -82.594
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: 6, replica: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -933.226811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.226811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.990110 (E_RNA)
where:
Base-Base interactions energy: -586.046
where: short stacking energy: -236.573
Base-Backbone interact. energy: -0.340
local terms energy: -351.604028
where:
bonds (distance) C4'-P energy: -78.523
bonds (distance) P-C4' energy: -76.185
flat angles C4'-P-C4' energy: -79.971
flat angles P-C4'-P energy: -46.492
tors. eta vs tors. theta energy: -70.433
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -865.186643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.186643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.894922 (E_RNA)
where:
Base-Base interactions energy: -569.410
where: short stacking energy: -235.620
Base-Backbone interact. energy: 1.065
local terms energy: -305.549581
where:
bonds (distance) C4'-P energy: -68.542
bonds (distance) P-C4' energy: -57.899
flat angles C4'-P-C4' energy: -75.158
flat angles P-C4'-P energy: -40.824
tors. eta vs tors. theta energy: -63.126
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: 8, replica: 5
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -832.403380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.403380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.465237 (E_RNA)
where:
Base-Base interactions energy: -523.023
where: short stacking energy: -223.216
Base-Backbone interact. energy: -1.970
local terms energy: -311.472396
where:
bonds (distance) C4'-P energy: -60.328
bonds (distance) P-C4' energy: -69.070
flat angles C4'-P-C4' energy: -72.514
flat angles P-C4'-P energy: -46.611
tors. eta vs tors. theta energy: -62.949
Dist. restrs. and SS energy: 4.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -796.496653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.496653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.831107 (E_RNA)
where:
Base-Base interactions energy: -547.773
where: short stacking energy: -200.261
Base-Backbone interact. energy: -0.040
local terms energy: -253.017254
where:
bonds (distance) C4'-P energy: -55.315
bonds (distance) P-C4' energy: -43.634
flat angles C4'-P-C4' energy: -62.557
flat angles P-C4'-P energy: -44.698
tors. eta vs tors. theta energy: -46.813
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: 262
Temperature: 1.350000
Total energy: -680.370063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.370063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.568781 (E_RNA)
where:
Base-Base interactions energy: -415.367
where: short stacking energy: -144.613
Base-Backbone interact. energy: -2.470
local terms energy: -266.732247
where:
bonds (distance) C4'-P energy: -61.873
bonds (distance) P-C4' energy: -62.158
flat angles C4'-P-C4' energy: -73.815
flat angles P-C4'-P energy: -31.242
tors. eta vs tors. theta energy: -37.645
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1311.421462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.421462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.313985 (E_RNA)
where:
Base-Base interactions energy: -897.474
where: short stacking energy: -368.023
Base-Backbone interact. energy: -0.875
local terms energy: -415.965599
where:
bonds (distance) C4'-P energy: -63.909
bonds (distance) P-C4' energy: -78.175
flat angles C4'-P-C4' energy: -84.514
flat angles P-C4'-P energy: -67.686
tors. eta vs tors. theta energy: -121.682
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: 2, replica: 3
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1283.404477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.404477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.254111 (E_RNA)
where:
Base-Base interactions energy: -875.789
where: short stacking energy: -341.485
Base-Backbone interact. energy: 1.315
local terms energy: -412.779571
where:
bonds (distance) C4'-P energy: -75.770
bonds (distance) P-C4' energy: -85.111
flat angles C4'-P-C4' energy: -79.350
flat angles P-C4'-P energy: -59.847
tors. eta vs tors. theta energy: -112.702
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1174.323486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.323486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.697130 (E_RNA)
where:
Base-Base interactions energy: -794.656
where: short stacking energy: -322.027
Base-Backbone interact. energy: -0.923
local terms energy: -383.117817
where:
bonds (distance) C4'-P energy: -69.825
bonds (distance) P-C4' energy: -68.674
flat angles C4'-P-C4' energy: -83.587
flat angles P-C4'-P energy: -55.946
tors. eta vs tors. theta energy: -105.086
Dist. restrs. and SS energy: 4.374 (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: 8
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1091.986170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.986170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.303134 (E_RNA)
where:
Base-Base interactions energy: -720.719
where: short stacking energy: -275.608
Base-Backbone interact. energy: 5.294
local terms energy: -380.878172
where:
bonds (distance) C4'-P energy: -80.082
bonds (distance) P-C4' energy: -75.048
flat angles C4'-P-C4' energy: -77.524
flat angles P-C4'-P energy: -55.041
tors. eta vs tors. theta energy: -93.184
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1034.926436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.926436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.476371 (E_RNA)
where:
Base-Base interactions energy: -667.067
where: short stacking energy: -293.188
Base-Backbone interact. energy: -2.240
local terms energy: -367.169066
where:
bonds (distance) C4'-P energy: -75.219
bonds (distance) P-C4' energy: -67.378
flat angles C4'-P-C4' energy: -79.313
flat angles P-C4'-P energy: -45.864
tors. eta vs tors. theta energy: -99.394
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -910.323198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.323198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.111031 (E_RNA)
where:
Base-Base interactions energy: -591.046
where: short stacking energy: -233.364
Base-Backbone interact. energy: -1.745
local terms energy: -323.320154
where:
bonds (distance) C4'-P energy: -62.151
bonds (distance) P-C4' energy: -78.274
flat angles C4'-P-C4' energy: -74.408
flat angles P-C4'-P energy: -50.890
tors. eta vs tors. theta energy: -57.597
Dist. restrs. and SS energy: 5.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -864.986974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.986974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.830814 (E_RNA)
where:
Base-Base interactions energy: -530.873
where: short stacking energy: -223.543
Base-Backbone interact. energy: -0.596
local terms energy: -337.362196
where:
bonds (distance) C4'-P energy: -71.787
bonds (distance) P-C4' energy: -72.734
flat angles C4'-P-C4' energy: -73.568
flat angles P-C4'-P energy: -52.511
tors. eta vs tors. theta energy: -66.762
Dist. restrs. and SS energy: 3.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -800.427808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.427808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.510496 (E_RNA)
where:
Base-Base interactions energy: -498.998
where: short stacking energy: -215.387
Base-Backbone interact. energy: -0.908
local terms energy: -304.604081
where:
bonds (distance) C4'-P energy: -70.466
bonds (distance) P-C4' energy: -64.542
flat angles C4'-P-C4' energy: -73.179
flat angles P-C4'-P energy: -42.124
tors. eta vs tors. theta energy: -54.294
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -837.914539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.914539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.237913 (E_RNA)
where:
Base-Base interactions energy: -534.511
where: short stacking energy: -218.987
Base-Backbone interact. energy: -1.258
local terms energy: -306.468638
where:
bonds (distance) C4'-P energy: -58.101
bonds (distance) P-C4' energy: -70.402
flat angles C4'-P-C4' energy: -70.405
flat angles P-C4'-P energy: -49.330
tors. eta vs tors. theta energy: -58.230
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: 10, replica: 10
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -751.430840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.430840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.745523 (E_RNA)
where:
Base-Base interactions energy: -471.942
where: short stacking energy: -177.243
Base-Backbone interact. energy: -0.122
local terms energy: -281.681747
where:
bonds (distance) C4'-P energy: -69.973
bonds (distance) P-C4' energy: -63.552
flat angles C4'-P-C4' energy: -54.537
flat angles P-C4'-P energy: -57.322
tors. eta vs tors. theta energy: -36.297
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: 1, replica: 4
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1338.958367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.958367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.204061 (E_RNA)
where:
Base-Base interactions energy: -896.934
where: short stacking energy: -384.839
Base-Backbone interact. energy: -0.660
local terms energy: -444.609815
where:
bonds (distance) C4'-P energy: -78.003
bonds (distance) P-C4' energy: -76.390
flat angles C4'-P-C4' energy: -98.007
flat angles P-C4'-P energy: -63.961
tors. eta vs tors. theta energy: -128.249
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: 2, replica: 3
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1288.149237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.149237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.118917 (E_RNA)
where:
Base-Base interactions energy: -881.161
where: short stacking energy: -342.974
Base-Backbone interact. energy: 0.241
local terms energy: -411.198762
where:
bonds (distance) C4'-P energy: -79.446
bonds (distance) P-C4' energy: -80.999
flat angles C4'-P-C4' energy: -82.026
flat angles P-C4'-P energy: -58.545
tors. eta vs tors. theta energy: -110.183
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1119.970865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.970865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.855862 (E_RNA)
where:
Base-Base interactions energy: -717.717
where: short stacking energy: -300.271
Base-Backbone interact. energy: -0.061
local terms energy: -407.078306
where:
bonds (distance) C4'-P energy: -79.185
bonds (distance) P-C4' energy: -72.390
flat angles C4'-P-C4' energy: -92.997
flat angles P-C4'-P energy: -55.155
tors. eta vs tors. theta energy: -107.351
Dist. restrs. and SS energy: 4.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1158.040112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.468435 (E_RNA)
where:
Base-Base interactions energy: -773.586
where: short stacking energy: -316.942
Base-Backbone interact. energy: -2.142
local terms energy: -386.740774
where:
bonds (distance) C4'-P energy: -71.910
bonds (distance) P-C4' energy: -82.092
flat angles C4'-P-C4' energy: -75.474
flat angles P-C4'-P energy: -54.241
tors. eta vs tors. theta energy: -103.024
Dist. restrs. and SS energy: 4.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1056.394430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.394430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.206056 (E_RNA)
where:
Base-Base interactions energy: -692.817
where: short stacking energy: -292.285
Base-Backbone interact. energy: -1.856
local terms energy: -362.533190
where:
bonds (distance) C4'-P energy: -62.483
bonds (distance) P-C4' energy: -72.018
flat angles C4'-P-C4' energy: -78.851
flat angles P-C4'-P energy: -52.083
tors. eta vs tors. theta energy: -97.098
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: 6, replica: 2
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -934.726302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.726302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.172436 (E_RNA)
where:
Base-Base interactions energy: -589.042
where: short stacking energy: -248.133
Base-Backbone interact. energy: 2.462
local terms energy: -352.592688
where:
bonds (distance) C4'-P energy: -76.848
bonds (distance) P-C4' energy: -73.063
flat angles C4'-P-C4' energy: -68.469
flat angles P-C4'-P energy: -53.141
tors. eta vs tors. theta energy: -81.072
Dist. restrs. and SS energy: 4.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -837.088094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.088094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.354894 (E_RNA)
where:
Base-Base interactions energy: -515.231
where: short stacking energy: -207.742
Base-Backbone interact. energy: -0.497
local terms energy: -324.626512
where:
bonds (distance) C4'-P energy: -73.767
bonds (distance) P-C4' energy: -65.789
flat angles C4'-P-C4' energy: -72.765
flat angles P-C4'-P energy: -43.221
tors. eta vs tors. theta energy: -69.085
Dist. restrs. and SS energy: 3.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -823.597167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.597167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.531685 (E_RNA)
where:
Base-Base interactions energy: -530.641
where: short stacking energy: -216.211
Base-Backbone interact. energy: -1.496
local terms energy: -294.394241
where:
bonds (distance) C4'-P energy: -58.065
bonds (distance) P-C4' energy: -66.625
flat angles C4'-P-C4' energy: -64.954
flat angles P-C4'-P energy: -38.323
tors. eta vs tors. theta energy: -66.427
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: 9, replica: 1
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -797.139721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.139721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.391900 (E_RNA)
where:
Base-Base interactions energy: -507.038
where: short stacking energy: -204.908
Base-Backbone interact. energy: 1.051
local terms energy: -297.404791
where:
bonds (distance) C4'-P energy: -63.405
bonds (distance) P-C4' energy: -65.305
flat angles C4'-P-C4' energy: -74.993
flat angles P-C4'-P energy: -36.646
tors. eta vs tors. theta energy: -57.056
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: 10
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -715.182373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.182373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.762621 (E_RNA)
where:
Base-Base interactions energy: -458.464
where: short stacking energy: -183.553
Base-Backbone interact. energy: 1.549
local terms energy: -263.847695
where:
bonds (distance) C4'-P energy: -42.958
bonds (distance) P-C4' energy: -67.368
flat angles C4'-P-C4' energy: -63.671
flat angles P-C4'-P energy: -40.789
tors. eta vs tors. theta energy: -49.063
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: 1, replica: 4
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1319.308548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.308548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.345975 (E_RNA)
where:
Base-Base interactions energy: -900.288
where: short stacking energy: -359.923
Base-Backbone interact. energy: -1.705
local terms energy: -422.353532
where:
bonds (distance) C4'-P energy: -76.062
bonds (distance) P-C4' energy: -75.581
flat angles C4'-P-C4' energy: -87.317
flat angles P-C4'-P energy: -58.258
tors. eta vs tors. theta energy: -125.136
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1286.384668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.384668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.085614 (E_RNA)
where:
Base-Base interactions energy: -881.055
where: short stacking energy: -335.485
Base-Backbone interact. energy: 0.402
local terms energy: -410.433194
where:
bonds (distance) C4'-P energy: -83.101
bonds (distance) P-C4' energy: -73.149
flat angles C4'-P-C4' energy: -83.323
flat angles P-C4'-P energy: -57.898
tors. eta vs tors. theta energy: -112.962
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: 3, replica: 8
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1122.967720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.967720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.711644 (E_RNA)
where:
Base-Base interactions energy: -748.712
where: short stacking energy: -289.439
Base-Backbone interact. energy: -1.416
local terms energy: -377.583737
where:
bonds (distance) C4'-P energy: -76.539
bonds (distance) P-C4' energy: -74.689
flat angles C4'-P-C4' energy: -74.393
flat angles P-C4'-P energy: -56.135
tors. eta vs tors. theta energy: -95.827
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1186.917356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.917356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.383898 (E_RNA)
where:
Base-Base interactions energy: -802.871
where: short stacking energy: -324.998
Base-Backbone interact. energy: -1.055
local terms energy: -388.458015
where:
bonds (distance) C4'-P energy: -66.990
bonds (distance) P-C4' energy: -68.006
flat angles C4'-P-C4' energy: -84.422
flat angles P-C4'-P energy: -60.979
tors. eta vs tors. theta energy: -108.061
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -979.390575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.390575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.228536 (E_RNA)
where:
Base-Base interactions energy: -628.246
where: short stacking energy: -275.021
Base-Backbone interact. energy: -0.030
local terms energy: -352.952243
where:
bonds (distance) C4'-P energy: -64.891
bonds (distance) P-C4' energy: -77.027
flat angles C4'-P-C4' energy: -69.424
flat angles P-C4'-P energy: -53.364
tors. eta vs tors. theta energy: -88.246
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: 6, replica: 2
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -937.626249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.626249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.112182 (E_RNA)
where:
Base-Base interactions energy: -595.324
where: short stacking energy: -254.035
Base-Backbone interact. energy: -0.888
local terms energy: -345.901066
where:
bonds (distance) C4'-P energy: -72.168
bonds (distance) P-C4' energy: -74.647
flat angles C4'-P-C4' energy: -76.010
flat angles P-C4'-P energy: -47.182
tors. eta vs tors. theta energy: -75.893
Dist. restrs. and SS energy: 4.486 (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: 6
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -871.685666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.685666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.053998 (E_RNA)
where:
Base-Base interactions energy: -553.607
where: short stacking energy: -220.131
Base-Backbone interact. energy: 0.100
local terms energy: -323.547388
where:
bonds (distance) C4'-P energy: -65.690
bonds (distance) P-C4' energy: -62.989
flat angles C4'-P-C4' energy: -65.439
flat angles P-C4'-P energy: -58.696
tors. eta vs tors. theta energy: -70.733
Dist. restrs. and SS energy: 5.368 (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: 1
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -832.026218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.026218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.097939 (E_RNA)
where:
Base-Base interactions energy: -523.861
where: short stacking energy: -205.986
Base-Backbone interact. energy: 2.446
local terms energy: -315.682510
where:
bonds (distance) C4'-P energy: -64.603
bonds (distance) P-C4' energy: -73.831
flat angles C4'-P-C4' energy: -68.713
flat angles P-C4'-P energy: -42.136
tors. eta vs tors. theta energy: -66.400
Dist. restrs. and SS energy: 5.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -831.613656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.613656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.230729 (E_RNA)
where:
Base-Base interactions energy: -527.201
where: short stacking energy: -237.894
Base-Backbone interact. energy: -2.147
local terms energy: -307.883058
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -71.194
flat angles C4'-P-C4' energy: -69.029
flat angles P-C4'-P energy: -40.835
tors. eta vs tors. theta energy: -61.293
Dist. restrs. and SS energy: 5.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -718.122321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.122321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.853107 (E_RNA)
where:
Base-Base interactions energy: -450.054
where: short stacking energy: -180.776
Base-Backbone interact. energy: -1.728
local terms energy: -275.070381
where:
bonds (distance) C4'-P energy: -68.030
bonds (distance) P-C4' energy: -70.856
flat angles C4'-P-C4' energy: -43.953
flat angles P-C4'-P energy: -45.233
tors. eta vs tors. theta energy: -46.999
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: 1, replica: 4
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1323.750214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.750214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.899000 (E_RNA)
where:
Base-Base interactions energy: -908.451
where: short stacking energy: -377.280
Base-Backbone interact. energy: -1.735
local terms energy: -418.713144
where:
bonds (distance) C4'-P energy: -77.084
bonds (distance) P-C4' energy: -75.114
flat angles C4'-P-C4' energy: -79.221
flat angles P-C4'-P energy: -57.733
tors. eta vs tors. theta energy: -129.561
Dist. restrs. and SS energy: 5.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1282.253392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.253392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.779752 (E_RNA)
where:
Base-Base interactions energy: -893.758
where: short stacking energy: -340.878
Base-Backbone interact. energy: -0.619
local terms energy: -392.402362
where:
bonds (distance) C4'-P energy: -61.729
bonds (distance) P-C4' energy: -84.213
flat angles C4'-P-C4' energy: -86.376
flat angles P-C4'-P energy: -50.629
tors. eta vs tors. theta energy: -109.456
Dist. restrs. and SS energy: 4.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1184.464089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.464089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.271943 (E_RNA)
where:
Base-Base interactions energy: -801.769
where: short stacking energy: -324.610
Base-Backbone interact. energy: 0.043
local terms energy: -386.545868
where:
bonds (distance) C4'-P energy: -70.145
bonds (distance) P-C4' energy: -62.335
flat angles C4'-P-C4' energy: -86.577
flat angles P-C4'-P energy: -60.457
tors. eta vs tors. theta energy: -107.032
Dist. restrs. and SS energy: 3.808 (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: 8
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1122.836730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.836730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.477726 (E_RNA)
where:
Base-Base interactions energy: -744.630
where: short stacking energy: -321.087
Base-Backbone interact. energy: -1.889
local terms energy: -380.958755
where:
bonds (distance) C4'-P energy: -72.713
bonds (distance) P-C4' energy: -78.459
flat angles C4'-P-C4' energy: -75.260
flat angles P-C4'-P energy: -55.329
tors. eta vs tors. theta energy: -99.198
Dist. restrs. and SS energy: 4.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -999.374028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.374028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.756970 (E_RNA)
where:
Base-Base interactions energy: -650.145
where: short stacking energy: -254.933
Base-Backbone interact. energy: 0.027
local terms energy: -354.639130
where:
bonds (distance) C4'-P energy: -71.425
bonds (distance) P-C4' energy: -77.160
flat angles C4'-P-C4' energy: -82.661
flat angles P-C4'-P energy: -47.952
tors. eta vs tors. theta energy: -75.439
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -956.954032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.954032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.791428 (E_RNA)
where:
Base-Base interactions energy: -630.178
where: short stacking energy: -250.256
Base-Backbone interact. energy: -2.664
local terms energy: -324.950163
where:
bonds (distance) C4'-P energy: -62.118
bonds (distance) P-C4' energy: -69.453
flat angles C4'-P-C4' energy: -71.619
flat angles P-C4'-P energy: -46.270
tors. eta vs tors. theta energy: -75.491
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -894.825804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.825804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.633072 (E_RNA)
where:
Base-Base interactions energy: -570.614
where: short stacking energy: -227.471
Base-Backbone interact. energy: -2.517
local terms energy: -326.502367
where:
bonds (distance) C4'-P energy: -68.118
bonds (distance) P-C4' energy: -67.716
flat angles C4'-P-C4' energy: -71.100
flat angles P-C4'-P energy: -48.188
tors. eta vs tors. theta energy: -71.381
Dist. restrs. and SS energy: 4.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -822.357739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.357739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.127356 (E_RNA)
where:
Base-Base interactions energy: -528.848
where: short stacking energy: -210.926
Base-Backbone interact. energy: 1.892
local terms energy: -300.171745
where:
bonds (distance) C4'-P energy: -65.898
bonds (distance) P-C4' energy: -75.492
flat angles C4'-P-C4' energy: -66.671
flat angles P-C4'-P energy: -45.639
tors. eta vs tors. theta energy: -46.472
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: 9, replica: 5
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -793.937138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.937138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.130597 (E_RNA)
where:
Base-Base interactions energy: -511.151
where: short stacking energy: -200.529
Base-Backbone interact. energy: 1.549
local terms energy: -289.529116
where:
bonds (distance) C4'-P energy: -54.554
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -69.182
flat angles P-C4'-P energy: -40.989
tors. eta vs tors. theta energy: -62.208
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -675.583580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.583580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.237056 (E_RNA)
where:
Base-Base interactions energy: -440.628
where: short stacking energy: -169.161
Base-Backbone interact. energy: 0.132
local terms energy: -236.741243
where:
bonds (distance) C4'-P energy: -60.513
bonds (distance) P-C4' energy: -47.952
flat angles C4'-P-C4' energy: -64.696
flat angles P-C4'-P energy: -33.389
tors. eta vs tors. theta energy: -30.191
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: 1, replica: 4
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1337.112764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.112764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.940732 (E_RNA)
where:
Base-Base interactions energy: -910.943
where: short stacking energy: -388.405
Base-Backbone interact. energy: -0.909
local terms energy: -429.088646
where:
bonds (distance) C4'-P energy: -69.347
bonds (distance) P-C4' energy: -79.997
flat angles C4'-P-C4' energy: -93.213
flat angles P-C4'-P energy: -60.531
tors. eta vs tors. theta energy: -126.001
Dist. restrs. and SS energy: 3.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1272.616455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.616455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.387183 (E_RNA)
where:
Base-Base interactions energy: -861.131
where: short stacking energy: -331.400
Base-Backbone interact. energy: -0.760
local terms energy: -415.496792
where:
bonds (distance) C4'-P energy: -85.170
bonds (distance) P-C4' energy: -82.812
flat angles C4'-P-C4' energy: -83.412
flat angles P-C4'-P energy: -61.852
tors. eta vs tors. theta energy: -102.250
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: 3, replica: 9
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1195.425365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.425365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.450285 (E_RNA)
where:
Base-Base interactions energy: -793.062
where: short stacking energy: -332.398
Base-Backbone interact. energy: -0.797
local terms energy: -406.591879
where:
bonds (distance) C4'-P energy: -76.997
bonds (distance) P-C4' energy: -72.932
flat angles C4'-P-C4' energy: -92.216
flat angles P-C4'-P energy: -48.541
tors. eta vs tors. theta energy: -115.907
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: 4, replica: 8
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1118.557045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.557045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.355618 (E_RNA)
where:
Base-Base interactions energy: -724.155
where: short stacking energy: -290.893
Base-Backbone interact. energy: -1.766
local terms energy: -396.434218
where:
bonds (distance) C4'-P energy: -76.283
bonds (distance) P-C4' energy: -87.619
flat angles C4'-P-C4' energy: -81.167
flat angles P-C4'-P energy: -55.116
tors. eta vs tors. theta energy: -96.249
Dist. restrs. and SS energy: 3.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1013.361300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.361300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.682991 (E_RNA)
where:
Base-Base interactions energy: -653.351
where: short stacking energy: -263.819
Base-Backbone interact. energy: 0.425
local terms energy: -363.757082
where:
bonds (distance) C4'-P energy: -72.564
bonds (distance) P-C4' energy: -86.349
flat angles C4'-P-C4' energy: -79.705
flat angles P-C4'-P energy: -48.625
tors. eta vs tors. theta energy: -76.514
Dist. restrs. and SS energy: 3.322 (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: 7
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -973.899019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.899019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.185505 (E_RNA)
where:
Base-Base interactions energy: -636.639
where: short stacking energy: -265.630
Base-Backbone interact. energy: -3.749
local terms energy: -334.798015
where:
bonds (distance) C4'-P energy: -71.338
bonds (distance) P-C4' energy: -73.685
flat angles C4'-P-C4' energy: -67.713
flat angles P-C4'-P energy: -45.375
tors. eta vs tors. theta energy: -76.688
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: 7, replica: 6
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -862.816487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.816487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.273002 (E_RNA)
where:
Base-Base interactions energy: -549.953
where: short stacking energy: -234.581
Base-Backbone interact. energy: 2.696
local terms energy: -320.016595
where:
bonds (distance) C4'-P energy: -67.527
bonds (distance) P-C4' energy: -65.214
flat angles C4'-P-C4' energy: -75.240
flat angles P-C4'-P energy: -45.005
tors. eta vs tors. theta energy: -67.031
Dist. restrs. and SS energy: 4.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -848.163051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.163051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.300343 (E_RNA)
where:
Base-Base interactions energy: -570.806
where: short stacking energy: -212.730
Base-Backbone interact. energy: -0.943
local terms energy: -281.551046
where:
bonds (distance) C4'-P energy: -78.531
bonds (distance) P-C4' energy: -58.871
flat angles C4'-P-C4' energy: -52.306
flat angles P-C4'-P energy: -36.115
tors. eta vs tors. theta energy: -55.728
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: 9, replica: 5
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -793.799118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.799118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.312976 (E_RNA)
where:
Base-Base interactions energy: -516.883
where: short stacking energy: -228.937
Base-Backbone interact. energy: 4.522
local terms energy: -288.951974
where:
bonds (distance) C4'-P energy: -56.760
bonds (distance) P-C4' energy: -71.672
flat angles C4'-P-C4' energy: -57.886
flat angles P-C4'-P energy: -41.511
tors. eta vs tors. theta energy: -61.123
Dist. restrs. and SS energy: 7.514 (S_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: -654.736001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.736001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.783625 (E_RNA)
where:
Base-Base interactions energy: -415.444
where: short stacking energy: -149.154
Base-Backbone interact. energy: -0.296
local terms energy: -247.043713
where:
bonds (distance) C4'-P energy: -65.041
bonds (distance) P-C4' energy: -62.570
flat angles C4'-P-C4' energy: -60.160
flat angles P-C4'-P energy: -38.862
tors. eta vs tors. theta energy: -20.411
Dist. restrs. and SS energy: 8.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1326.156839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.156839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.858137 (E_RNA)
where:
Base-Base interactions energy: -901.128
where: short stacking energy: -362.760
Base-Backbone interact. energy: -1.200
local terms energy: -427.529817
where:
bonds (distance) C4'-P energy: -74.229
bonds (distance) P-C4' energy: -80.135
flat angles C4'-P-C4' energy: -77.848
flat angles P-C4'-P energy: -71.542
tors. eta vs tors. theta energy: -123.776
Dist. restrs. and SS energy: 3.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1275.600826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.600826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.821781 (E_RNA)
where:
Base-Base interactions energy: -872.529
where: short stacking energy: -324.330
Base-Backbone interact. energy: -1.116
local terms energy: -405.177472
where:
bonds (distance) C4'-P energy: -75.208
bonds (distance) P-C4' energy: -85.533
flat angles C4'-P-C4' energy: -77.636
flat angles P-C4'-P energy: -56.573
tors. eta vs tors. theta energy: -110.227
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: 3, replica: 9
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1183.844110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.844110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.929694 (E_RNA)
where:
Base-Base interactions energy: -782.933
where: short stacking energy: -337.111
Base-Backbone interact. energy: 0.149
local terms energy: -405.145564
where:
bonds (distance) C4'-P energy: -73.068
bonds (distance) P-C4' energy: -74.731
flat angles C4'-P-C4' energy: -89.099
flat angles P-C4'-P energy: -59.904
tors. eta vs tors. theta energy: -108.344
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1107.710088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.710088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.557120 (E_RNA)
where:
Base-Base interactions energy: -730.526
where: short stacking energy: -290.643
Base-Backbone interact. energy: 2.988
local terms energy: -385.019071
where:
bonds (distance) C4'-P energy: -63.548
bonds (distance) P-C4' energy: -87.827
flat angles C4'-P-C4' energy: -82.636
flat angles P-C4'-P energy: -51.111
tors. eta vs tors. theta energy: -99.896
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: 5, replica: 2
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1003.470829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.470829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.468246 (E_RNA)
where:
Base-Base interactions energy: -666.100
where: short stacking energy: -277.318
Base-Backbone interact. energy: -0.367
local terms energy: -341.001181
where:
bonds (distance) C4'-P energy: -65.270
bonds (distance) P-C4' energy: -71.805
flat angles C4'-P-C4' energy: -76.525
flat angles P-C4'-P energy: -46.816
tors. eta vs tors. theta energy: -80.585
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: 6, replica: 7
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -957.852628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.852628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.795320 (E_RNA)
where:
Base-Base interactions energy: -619.626
where: short stacking energy: -248.842
Base-Backbone interact. energy: -1.485
local terms energy: -339.684390
where:
bonds (distance) C4'-P energy: -67.195
bonds (distance) P-C4' energy: -60.503
flat angles C4'-P-C4' energy: -84.041
flat angles P-C4'-P energy: -54.438
tors. eta vs tors. theta energy: -73.507
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -934.637090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.637090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.770898 (E_RNA)
where:
Base-Base interactions energy: -585.277
where: short stacking energy: -235.906
Base-Backbone interact. energy: -0.530
local terms energy: -354.963333
where:
bonds (distance) C4'-P energy: -64.363
bonds (distance) P-C4' energy: -81.468
flat angles C4'-P-C4' energy: -82.517
flat angles P-C4'-P energy: -48.291
tors. eta vs tors. theta energy: -78.324
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: 8, replica: 6
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -868.262985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.262985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.417079 (E_RNA)
where:
Base-Base interactions energy: -571.595
where: short stacking energy: -246.857
Base-Backbone interact. energy: -1.088
local terms energy: -299.733640
where:
bonds (distance) C4'-P energy: -59.066
bonds (distance) P-C4' energy: -74.093
flat angles C4'-P-C4' energy: -69.321
flat angles P-C4'-P energy: -33.807
tors. eta vs tors. theta energy: -63.446
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -750.644679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.644679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.389448 (E_RNA)
where:
Base-Base interactions energy: -498.405
where: short stacking energy: -198.846
Base-Backbone interact. energy: -1.258
local terms energy: -257.726099
where:
bonds (distance) C4'-P energy: -51.389
bonds (distance) P-C4' energy: -70.081
flat angles C4'-P-C4' energy: -54.085
flat angles P-C4'-P energy: -35.770
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 6.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -669.261676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.261676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.844893 (E_RNA)
where:
Base-Base interactions energy: -411.575
where: short stacking energy: -147.227
Base-Backbone interact. energy: -2.020
local terms energy: -260.249689
where:
bonds (distance) C4'-P energy: -73.236
bonds (distance) P-C4' energy: -67.477
flat angles C4'-P-C4' energy: -66.748
flat angles P-C4'-P energy: -27.388
tors. eta vs tors. theta energy: -25.400
Dist. restrs. and SS energy: 4.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1341.773060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.773060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.449046 (E_RNA)
where:
Base-Base interactions energy: -908.327
where: short stacking energy: -377.409
Base-Backbone interact. energy: -1.751
local terms energy: -436.370364
where:
bonds (distance) C4'-P energy: -71.705
bonds (distance) P-C4' energy: -82.860
flat angles C4'-P-C4' energy: -89.864
flat angles P-C4'-P energy: -63.774
tors. eta vs tors. theta energy: -128.166
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: 2, replica: 3
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1270.779943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.779943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.033864 (E_RNA)
where:
Base-Base interactions energy: -879.572
where: short stacking energy: -322.814
Base-Backbone interact. energy: -1.850
local terms energy: -393.611691
where:
bonds (distance) C4'-P energy: -76.768
bonds (distance) P-C4' energy: -73.825
flat angles C4'-P-C4' energy: -76.254
flat angles P-C4'-P energy: -56.739
tors. eta vs tors. theta energy: -110.025
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: 3, replica: 9
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1150.371862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.371862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.607601 (E_RNA)
where:
Base-Base interactions energy: -767.385
where: short stacking energy: -296.297
Base-Backbone interact. energy: -1.519
local terms energy: -386.703750
where:
bonds (distance) C4'-P energy: -71.291
bonds (distance) P-C4' energy: -82.222
flat angles C4'-P-C4' energy: -84.050
flat angles P-C4'-P energy: -51.155
tors. eta vs tors. theta energy: -97.985
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: 8
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1118.870756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.870756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.306161 (E_RNA)
where:
Base-Base interactions energy: -733.336
where: short stacking energy: -293.144
Base-Backbone interact. energy: -1.234
local terms energy: -388.736089
where:
bonds (distance) C4'-P energy: -76.777
bonds (distance) P-C4' energy: -74.791
flat angles C4'-P-C4' energy: -88.747
flat angles P-C4'-P energy: -51.044
tors. eta vs tors. theta energy: -97.377
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: 5, replica: 2
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -984.811162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.811162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.660241 (E_RNA)
where:
Base-Base interactions energy: -639.015
where: short stacking energy: -255.759
Base-Backbone interact. energy: 0.131
local terms energy: -349.776256
where:
bonds (distance) C4'-P energy: -68.907
bonds (distance) P-C4' energy: -75.586
flat angles C4'-P-C4' energy: -77.370
flat angles P-C4'-P energy: -49.238
tors. eta vs tors. theta energy: -78.675
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: 6, replica: 1
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -966.451701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.451701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.006411 (E_RNA)
where:
Base-Base interactions energy: -638.595
where: short stacking energy: -244.542
Base-Backbone interact. energy: -0.039
local terms energy: -335.372965
where:
bonds (distance) C4'-P energy: -60.295
bonds (distance) P-C4' energy: -78.047
flat angles C4'-P-C4' energy: -70.885
flat angles P-C4'-P energy: -52.592
tors. eta vs tors. theta energy: -73.555
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: 7, replica: 7
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -912.722949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.722949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.921608 (E_RNA)
where:
Base-Base interactions energy: -600.470
where: short stacking energy: -242.122
Base-Backbone interact. energy: -0.506
local terms energy: -315.945875
where:
bonds (distance) C4'-P energy: -64.292
bonds (distance) P-C4' energy: -74.836
flat angles C4'-P-C4' energy: -68.221
flat angles P-C4'-P energy: -42.580
tors. eta vs tors. theta energy: -66.017
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -849.271041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.271041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.329241 (E_RNA)
where:
Base-Base interactions energy: -526.599
where: short stacking energy: -222.982
Base-Backbone interact. energy: 0.394
local terms energy: -328.124036
where:
bonds (distance) C4'-P energy: -69.067
bonds (distance) P-C4' energy: -66.873
flat angles C4'-P-C4' energy: -86.344
flat angles P-C4'-P energy: -43.769
tors. eta vs tors. theta energy: -62.072
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: 9, replica: 5
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -768.931431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.931431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.455334 (E_RNA)
where:
Base-Base interactions energy: -503.007
where: short stacking energy: -207.225
Base-Backbone interact. energy: -2.005
local terms energy: -269.443694
where:
bonds (distance) C4'-P energy: -52.647
bonds (distance) P-C4' energy: -51.895
flat angles C4'-P-C4' energy: -71.565
flat angles P-C4'-P energy: -34.144
tors. eta vs tors. theta energy: -59.193
Dist. restrs. and SS energy: 5.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -715.573638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.573638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.066516 (E_RNA)
where:
Base-Base interactions energy: -444.800
where: short stacking energy: -178.465
Base-Backbone interact. energy: 0.730
local terms energy: -277.996852
where:
bonds (distance) C4'-P energy: -47.574
bonds (distance) P-C4' energy: -72.015
flat angles C4'-P-C4' energy: -63.084
flat angles P-C4'-P energy: -44.011
tors. eta vs tors. theta energy: -51.313
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: 4
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1323.431017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.431017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.292427 (E_RNA)
where:
Base-Base interactions energy: -889.702
where: short stacking energy: -376.912
Base-Backbone interact. energy: -2.975
local terms energy: -435.614878
where:
bonds (distance) C4'-P energy: -74.627
bonds (distance) P-C4' energy: -80.729
flat angles C4'-P-C4' energy: -95.947
flat angles P-C4'-P energy: -61.796
tors. eta vs tors. theta energy: -122.516
Dist. restrs. and SS energy: 4.861 (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: 3
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1258.139017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.989214 (E_RNA)
where:
Base-Base interactions energy: -859.758
where: short stacking energy: -325.881
Base-Backbone interact. energy: -2.098
local terms energy: -401.133675
where:
bonds (distance) C4'-P energy: -71.707
bonds (distance) P-C4' energy: -76.060
flat angles C4'-P-C4' energy: -91.762
flat angles P-C4'-P energy: -54.300
tors. eta vs tors. theta energy: -107.306
Dist. restrs. and SS energy: 4.850 (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: 8
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1102.407787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.407787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.438873 (E_RNA)
where:
Base-Base interactions energy: -730.413
where: short stacking energy: -284.692
Base-Backbone interact. energy: -1.011
local terms energy: -375.014337
where:
bonds (distance) C4'-P energy: -80.641
bonds (distance) P-C4' energy: -78.266
flat angles C4'-P-C4' energy: -75.135
flat angles P-C4'-P energy: -57.750
tors. eta vs tors. theta energy: -83.224
Dist. restrs. and SS energy: 4.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1144.279714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.279714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.015898 (E_RNA)
where:
Base-Base interactions energy: -777.639
where: short stacking energy: -314.492
Base-Backbone interact. energy: 0.225
local terms energy: -371.601735
where:
bonds (distance) C4'-P energy: -68.622
bonds (distance) P-C4' energy: -59.540
flat angles C4'-P-C4' energy: -87.293
flat angles P-C4'-P energy: -45.705
tors. eta vs tors. theta energy: -110.442
Dist. restrs. and SS energy: 4.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1045.360201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.360201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.124699 (E_RNA)
where:
Base-Base interactions energy: -709.981
where: short stacking energy: -274.940
Base-Backbone interact. energy: -1.633
local terms energy: -340.510740
where:
bonds (distance) C4'-P energy: -71.026
bonds (distance) P-C4' energy: -58.723
flat angles C4'-P-C4' energy: -77.377
flat angles P-C4'-P energy: -43.478
tors. eta vs tors. theta energy: -89.906
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: 6, replica: 1
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -933.468759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.468759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.712412 (E_RNA)
where:
Base-Base interactions energy: -605.910
where: short stacking energy: -236.315
Base-Backbone interact. energy: -0.732
local terms energy: -332.069882
where:
bonds (distance) C4'-P energy: -71.910
bonds (distance) P-C4' energy: -76.353
flat angles C4'-P-C4' energy: -70.594
flat angles P-C4'-P energy: -49.640
tors. eta vs tors. theta energy: -63.574
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -888.775564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.775564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.339998 (E_RNA)
where:
Base-Base interactions energy: -563.798
where: short stacking energy: -221.328
Base-Backbone interact. energy: 0.113
local terms energy: -327.654752
where:
bonds (distance) C4'-P energy: -56.146
bonds (distance) P-C4' energy: -80.235
flat angles C4'-P-C4' energy: -69.603
flat angles P-C4'-P energy: -51.562
tors. eta vs tors. theta energy: -70.108
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: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -856.950052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.950052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.740669 (E_RNA)
where:
Base-Base interactions energy: -523.563
where: short stacking energy: -232.989
Base-Backbone interact. energy: -0.322
local terms energy: -338.855419
where:
bonds (distance) C4'-P energy: -76.201
bonds (distance) P-C4' energy: -75.568
flat angles C4'-P-C4' energy: -71.574
flat angles P-C4'-P energy: -39.606
tors. eta vs tors. theta energy: -75.906
Dist. restrs. and SS energy: 5.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -746.481842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.481842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.230895 (E_RNA)
where:
Base-Base interactions energy: -454.779
where: short stacking energy: -185.218
Base-Backbone interact. energy: 1.412
local terms energy: -294.864142
where:
bonds (distance) C4'-P energy: -67.228
bonds (distance) P-C4' energy: -68.789
flat angles C4'-P-C4' energy: -69.347
flat angles P-C4'-P energy: -38.600
tors. eta vs tors. theta energy: -50.900
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: 10, replica: 10
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -687.616184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.616184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.428207 (E_RNA)
where:
Base-Base interactions energy: -446.775
where: short stacking energy: -183.478
Base-Backbone interact. energy: 3.730
local terms energy: -252.382983
where:
bonds (distance) C4'-P energy: -48.575
bonds (distance) P-C4' energy: -67.052
flat angles C4'-P-C4' energy: -68.641
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -43.381
Dist. restrs. and SS energy: 7.812 (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: 4
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1319.642752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.642752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.430464 (E_RNA)
where:
Base-Base interactions energy: -916.429
where: short stacking energy: -366.953
Base-Backbone interact. energy: -0.800
local terms energy: -405.201357
where:
bonds (distance) C4'-P energy: -63.527
bonds (distance) P-C4' energy: -80.982
flat angles C4'-P-C4' energy: -80.101
flat angles P-C4'-P energy: -60.069
tors. eta vs tors. theta energy: -120.522
Dist. restrs. and SS energy: 2.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1251.655886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.655886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.074983 (E_RNA)
where:
Base-Base interactions energy: -880.527
where: short stacking energy: -331.819
Base-Backbone interact. energy: -2.174
local terms energy: -373.373870
where:
bonds (distance) C4'-P energy: -59.301
bonds (distance) P-C4' energy: -72.279
flat angles C4'-P-C4' energy: -81.144
flat angles P-C4'-P energy: -52.801
tors. eta vs tors. theta energy: -107.848
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: 3, replica: 8
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1110.013915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.013915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.002410 (E_RNA)
where:
Base-Base interactions energy: -731.083
where: short stacking energy: -296.328
Base-Backbone interact. energy: -0.783
local terms energy: -383.136804
where:
bonds (distance) C4'-P energy: -76.800
bonds (distance) P-C4' energy: -71.622
flat angles C4'-P-C4' energy: -77.902
flat angles P-C4'-P energy: -52.896
tors. eta vs tors. theta energy: -103.917
Dist. restrs. and SS energy: 4.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1165.509136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.509136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.058105 (E_RNA)
where:
Base-Base interactions energy: -770.001
where: short stacking energy: -314.718
Base-Backbone interact. energy: 0.432
local terms energy: -400.489162
where:
bonds (distance) C4'-P energy: -77.616
bonds (distance) P-C4' energy: -68.362
flat angles C4'-P-C4' energy: -84.734
flat angles P-C4'-P energy: -58.064
tors. eta vs tors. theta energy: -111.714
Dist. restrs. and SS energy: 4.549 (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: 2
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1049.352562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.352562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.915007 (E_RNA)
where:
Base-Base interactions energy: -714.216
where: short stacking energy: -276.195
Base-Backbone interact. energy: -1.707
local terms energy: -337.992436
where:
bonds (distance) C4'-P energy: -67.913
bonds (distance) P-C4' energy: -69.374
flat angles C4'-P-C4' energy: -67.225
flat angles P-C4'-P energy: -48.685
tors. eta vs tors. theta energy: -84.794
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -957.520408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.520408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.085388 (E_RNA)
where:
Base-Base interactions energy: -641.246
where: short stacking energy: -249.734
Base-Backbone interact. energy: -1.269
local terms energy: -319.569869
where:
bonds (distance) C4'-P energy: -64.185
bonds (distance) P-C4' energy: -68.289
flat angles C4'-P-C4' energy: -68.983
flat angles P-C4'-P energy: -43.094
tors. eta vs tors. theta energy: -75.019
Dist. restrs. and SS energy: 4.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -894.491053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.491053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.195501 (E_RNA)
where:
Base-Base interactions energy: -569.556
where: short stacking energy: -228.107
Base-Backbone interact. energy: 0.716
local terms energy: -327.355503
where:
bonds (distance) C4'-P energy: -70.480
bonds (distance) P-C4' energy: -77.559
flat angles C4'-P-C4' energy: -74.653
flat angles P-C4'-P energy: -43.314
tors. eta vs tors. theta energy: -61.349
Dist. restrs. and SS energy: 1.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -811.279028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.279028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.177969 (E_RNA)
where:
Base-Base interactions energy: -509.209
where: short stacking energy: -211.633
Base-Backbone interact. energy: 1.633
local terms energy: -309.601485
where:
bonds (distance) C4'-P energy: -61.136
bonds (distance) P-C4' energy: -71.968
flat angles C4'-P-C4' energy: -69.336
flat angles P-C4'-P energy: -51.493
tors. eta vs tors. theta energy: -55.669
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -761.250039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.250039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.044751 (E_RNA)
where:
Base-Base interactions energy: -465.656
where: short stacking energy: -186.547
Base-Backbone interact. energy: -0.378
local terms energy: -299.010502
where:
bonds (distance) C4'-P energy: -69.460
bonds (distance) P-C4' energy: -73.088
flat angles C4'-P-C4' energy: -69.246
flat angles P-C4'-P energy: -42.368
tors. eta vs tors. theta energy: -44.849
Dist. restrs. and SS energy: 3.795 (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: 271
Temperature: 1.350000
Total energy: -703.229184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.229184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.455552 (E_RNA)
where:
Base-Base interactions energy: -457.865
where: short stacking energy: -176.522
Base-Backbone interact. energy: 0.522
local terms energy: -253.113161
where:
bonds (distance) C4'-P energy: -57.229
bonds (distance) P-C4' energy: -44.856
flat angles C4'-P-C4' energy: -65.927
flat angles P-C4'-P energy: -41.696
tors. eta vs tors. theta energy: -43.405
Dist. restrs. and SS energy: 7.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1327.236255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.236255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.076550 (E_RNA)
where:
Base-Base interactions energy: -886.554
where: short stacking energy: -353.434
Base-Backbone interact. energy: -0.532
local terms energy: -443.991110
where:
bonds (distance) C4'-P energy: -85.873
bonds (distance) P-C4' energy: -80.656
flat angles C4'-P-C4' energy: -96.389
flat angles P-C4'-P energy: -62.309
tors. eta vs tors. theta energy: -118.765
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: 2, replica: 3
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1258.397206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.397206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.528186 (E_RNA)
where:
Base-Base interactions energy: -868.858
where: short stacking energy: -334.974
Base-Backbone interact. energy: -2.682
local terms energy: -390.987785
where:
bonds (distance) C4'-P energy: -65.839
bonds (distance) P-C4' energy: -74.653
flat angles C4'-P-C4' energy: -92.170
flat angles P-C4'-P energy: -50.854
tors. eta vs tors. theta energy: -107.472
Dist. restrs. and SS energy: 4.131 (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: 9
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1194.617751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.617751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.925949 (E_RNA)
where:
Base-Base interactions energy: -790.891
where: short stacking energy: -311.330
Base-Backbone interact. energy: 0.939
local terms energy: -408.973572
where:
bonds (distance) C4'-P energy: -80.279
bonds (distance) P-C4' energy: -77.213
flat angles C4'-P-C4' energy: -86.430
flat angles P-C4'-P energy: -63.305
tors. eta vs tors. theta energy: -101.746
Dist. restrs. and SS energy: 4.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1074.983057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.983057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.203055 (E_RNA)
where:
Base-Base interactions energy: -708.978
where: short stacking energy: -294.781
Base-Backbone interact. energy: -0.083
local terms energy: -370.141166
where:
bonds (distance) C4'-P energy: -70.874
bonds (distance) P-C4' energy: -73.479
flat angles C4'-P-C4' energy: -76.663
flat angles P-C4'-P energy: -50.256
tors. eta vs tors. theta energy: -98.869
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1035.395975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.395975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.851338 (E_RNA)
where:
Base-Base interactions energy: -674.878
where: short stacking energy: -285.868
Base-Backbone interact. energy: 3.380
local terms energy: -369.352852
where:
bonds (distance) C4'-P energy: -69.334
bonds (distance) P-C4' energy: -70.876
flat angles C4'-P-C4' energy: -76.214
flat angles P-C4'-P energy: -58.259
tors. eta vs tors. theta energy: -94.669
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: 6, replica: 1
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -998.801326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.801326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.660671 (E_RNA)
where:
Base-Base interactions energy: -659.394
where: short stacking energy: -290.892
Base-Backbone interact. energy: -1.207
local terms energy: -342.059453
where:
bonds (distance) C4'-P energy: -54.071
bonds (distance) P-C4' energy: -70.026
flat angles C4'-P-C4' energy: -83.034
flat angles P-C4'-P energy: -53.635
tors. eta vs tors. theta energy: -81.294
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: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -886.715436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.715436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.922462 (E_RNA)
where:
Base-Base interactions energy: -583.654
where: short stacking energy: -223.874
Base-Backbone interact. energy: 2.226
local terms energy: -309.495269
where:
bonds (distance) C4'-P energy: -80.296
bonds (distance) P-C4' energy: -58.579
flat angles C4'-P-C4' energy: -60.983
flat angles P-C4'-P energy: -38.880
tors. eta vs tors. theta energy: -70.757
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -836.856267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.856267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.068718 (E_RNA)
where:
Base-Base interactions energy: -545.497
where: short stacking energy: -229.490
Base-Backbone interact. energy: -0.509
local terms energy: -293.063022
where:
bonds (distance) C4'-P energy: -45.617
bonds (distance) P-C4' energy: -59.585
flat angles C4'-P-C4' energy: -73.399
flat angles P-C4'-P energy: -45.860
tors. eta vs tors. theta energy: -68.601
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: 9, replica: 10
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -742.564224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.564224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.322838 (E_RNA)
where:
Base-Base interactions energy: -467.131
where: short stacking energy: -194.486
Base-Backbone interact. energy: -1.714
local terms energy: -280.478532
where:
bonds (distance) C4'-P energy: -62.725
bonds (distance) P-C4' energy: -72.350
flat angles C4'-P-C4' energy: -52.803
flat angles P-C4'-P energy: -45.794
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 6.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -687.074008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.074008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.930953 (E_RNA)
where:
Base-Base interactions energy: -412.817
where: short stacking energy: -165.927
Base-Backbone interact. energy: 1.974
local terms energy: -277.088054
where:
bonds (distance) C4'-P energy: -64.111
bonds (distance) P-C4' energy: -71.995
flat angles C4'-P-C4' energy: -63.538
flat angles P-C4'-P energy: -39.787
tors. eta vs tors. theta energy: -37.657
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1339.024180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.024180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.897031 (E_RNA)
where:
Base-Base interactions energy: -904.851
where: short stacking energy: -369.131
Base-Backbone interact. energy: -1.203
local terms energy: -436.842593
where:
bonds (distance) C4'-P energy: -78.756
bonds (distance) P-C4' energy: -76.438
flat angles C4'-P-C4' energy: -88.005
flat angles P-C4'-P energy: -67.815
tors. eta vs tors. theta energy: -125.828
Dist. restrs. and SS energy: 3.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1264.938269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.938269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.977177 (E_RNA)
where:
Base-Base interactions energy: -874.762
where: short stacking energy: -322.857
Base-Backbone interact. energy: -1.789
local terms energy: -392.426109
where:
bonds (distance) C4'-P energy: -73.555
bonds (distance) P-C4' energy: -69.767
flat angles C4'-P-C4' energy: -78.357
flat angles P-C4'-P energy: -60.037
tors. eta vs tors. theta energy: -110.710
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: 3, replica: 9
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1187.234273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.234273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.875359 (E_RNA)
where:
Base-Base interactions energy: -796.850
where: short stacking energy: -345.658
Base-Backbone interact. energy: -1.037
local terms energy: -393.988172
where:
bonds (distance) C4'-P energy: -78.143
bonds (distance) P-C4' energy: -72.048
flat angles C4'-P-C4' energy: -73.539
flat angles P-C4'-P energy: -54.515
tors. eta vs tors. theta energy: -115.744
Dist. restrs. and SS energy: 4.641 (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: 2
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1055.419983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.419983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.555181 (E_RNA)
where:
Base-Base interactions energy: -691.457
where: short stacking energy: -277.313
Base-Backbone interact. energy: -0.487
local terms energy: -368.611521
where:
bonds (distance) C4'-P energy: -70.861
bonds (distance) P-C4' energy: -80.080
flat angles C4'-P-C4' energy: -71.322
flat angles P-C4'-P energy: -52.784
tors. eta vs tors. theta energy: -93.563
Dist. restrs. and SS energy: 5.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1040.239473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.239473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.098308 (E_RNA)
where:
Base-Base interactions energy: -678.076
where: short stacking energy: -274.234
Base-Backbone interact. energy: -1.460
local terms energy: -365.562636
where:
bonds (distance) C4'-P energy: -77.525
bonds (distance) P-C4' energy: -69.702
flat angles C4'-P-C4' energy: -76.266
flat angles P-C4'-P energy: -50.920
tors. eta vs tors. theta energy: -91.149
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -952.062179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.062179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.824712 (E_RNA)
where:
Base-Base interactions energy: -633.363
where: short stacking energy: -233.408
Base-Backbone interact. energy: -1.130
local terms energy: -323.331806
where:
bonds (distance) C4'-P energy: -62.819
bonds (distance) P-C4' energy: -54.858
flat angles C4'-P-C4' energy: -77.335
flat angles P-C4'-P energy: -51.257
tors. eta vs tors. theta energy: -77.062
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: 7, replica: 1
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -926.652239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.652239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.516447 (E_RNA)
where:
Base-Base interactions energy: -601.509
where: short stacking energy: -231.117
Base-Backbone interact. energy: -2.194
local terms energy: -327.813216
where:
bonds (distance) C4'-P energy: -74.300
bonds (distance) P-C4' energy: -67.412
flat angles C4'-P-C4' energy: -72.520
flat angles P-C4'-P energy: -38.876
tors. eta vs tors. theta energy: -74.705
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: 8, replica: 10
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -742.815288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.815288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.581379 (E_RNA)
where:
Base-Base interactions energy: -456.643
where: short stacking energy: -194.505
Base-Backbone interact. energy: 0.493
local terms energy: -295.431002
where:
bonds (distance) C4'-P energy: -61.831
bonds (distance) P-C4' energy: -64.076
flat angles C4'-P-C4' energy: -69.289
flat angles P-C4'-P energy: -46.274
tors. eta vs tors. theta energy: -53.961
Dist. restrs. and SS energy: 8.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -804.099778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.099778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.781181 (E_RNA)
where:
Base-Base interactions energy: -540.918
where: short stacking energy: -197.947
Base-Backbone interact. energy: -0.843
local terms energy: -270.020705
where:
bonds (distance) C4'-P energy: -57.520
bonds (distance) P-C4' energy: -63.557
flat angles C4'-P-C4' energy: -46.803
flat angles P-C4'-P energy: -44.715
tors. eta vs tors. theta energy: -57.427
Dist. restrs. and SS energy: 7.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -728.807193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.807193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.236590 (E_RNA)
where:
Base-Base interactions energy: -468.790
where: short stacking energy: -170.240
Base-Backbone interact. energy: 4.565
local terms energy: -268.011565
where:
bonds (distance) C4'-P energy: -64.978
bonds (distance) P-C4' energy: -66.409
flat angles C4'-P-C4' energy: -64.433
flat angles P-C4'-P energy: -37.906
tors. eta vs tors. theta energy: -34.286
Dist. restrs. and SS energy: 3.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1365.184778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.184778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.789627 (E_RNA)
where:
Base-Base interactions energy: -923.680
where: short stacking energy: -401.137
Base-Backbone interact. energy: -0.723
local terms energy: -445.386553
where:
bonds (distance) C4'-P energy: -79.554
bonds (distance) P-C4' energy: -77.589
flat angles C4'-P-C4' energy: -81.851
flat angles P-C4'-P energy: -71.239
tors. eta vs tors. theta energy: -135.154
Dist. restrs. and SS energy: 4.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1277.627928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.627928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.602628 (E_RNA)
where:
Base-Base interactions energy: -868.391
where: short stacking energy: -338.761
Base-Backbone interact. energy: -3.084
local terms energy: -410.127758
where:
bonds (distance) C4'-P energy: -82.413
bonds (distance) P-C4' energy: -72.215
flat angles C4'-P-C4' energy: -87.882
flat angles P-C4'-P energy: -63.084
tors. eta vs tors. theta energy: -104.533
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1089.918309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.918309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.704128 (E_RNA)
where:
Base-Base interactions energy: -731.085
where: short stacking energy: -311.927
Base-Backbone interact. energy: -0.418
local terms energy: -362.200879
where:
bonds (distance) C4'-P energy: -70.394
bonds (distance) P-C4' energy: -73.036
flat angles C4'-P-C4' energy: -72.844
flat angles P-C4'-P energy: -52.381
tors. eta vs tors. theta energy: -93.547
Dist. restrs. and SS energy: 3.786 (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: 9
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1150.323623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.323623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.462778 (E_RNA)
where:
Base-Base interactions energy: -768.104
where: short stacking energy: -297.909
Base-Backbone interact. energy: -0.368
local terms energy: -385.991217
where:
bonds (distance) C4'-P energy: -78.694
bonds (distance) P-C4' energy: -77.850
flat angles C4'-P-C4' energy: -76.823
flat angles P-C4'-P energy: -56.467
tors. eta vs tors. theta energy: -96.157
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: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1050.911154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.911154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.897218 (E_RNA)
where:
Base-Base interactions energy: -680.995
where: short stacking energy: -277.763
Base-Backbone interact. energy: 1.342
local terms energy: -375.243848
where:
bonds (distance) C4'-P energy: -76.724
bonds (distance) P-C4' energy: -84.336
flat angles C4'-P-C4' energy: -83.051
flat angles P-C4'-P energy: -38.952
tors. eta vs tors. theta energy: -92.181
Dist. restrs. and SS energy: 3.986 (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: 6
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -910.946255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.946255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.815374 (E_RNA)
where:
Base-Base interactions energy: -598.764
where: short stacking energy: -237.298
Base-Backbone interact. energy: -0.542
local terms energy: -317.508797
where:
bonds (distance) C4'-P energy: -58.805
bonds (distance) P-C4' energy: -74.635
flat angles C4'-P-C4' energy: -62.932
flat angles P-C4'-P energy: -46.274
tors. eta vs tors. theta energy: -74.862
Dist. restrs. and SS energy: 5.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -930.729391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.729391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.728211 (E_RNA)
where:
Base-Base interactions energy: -600.060
where: short stacking energy: -227.549
Base-Backbone interact. energy: 2.862
local terms energy: -338.530620
where:
bonds (distance) C4'-P energy: -64.985
bonds (distance) P-C4' energy: -77.403
flat angles C4'-P-C4' energy: -81.441
flat angles P-C4'-P energy: -43.553
tors. eta vs tors. theta energy: -71.149
Dist. restrs. and SS energy: 4.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -730.231148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.231148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.840567 (E_RNA)
where:
Base-Base interactions energy: -442.019
where: short stacking energy: -170.211
Base-Backbone interact. energy: 2.529
local terms energy: -294.350560
where:
bonds (distance) C4'-P energy: -66.428
bonds (distance) P-C4' energy: -65.232
flat angles C4'-P-C4' energy: -70.316
flat angles P-C4'-P energy: -40.252
tors. eta vs tors. theta energy: -52.123
Dist. restrs. and SS energy: 3.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -779.602115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.602115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.788065 (E_RNA)
where:
Base-Base interactions energy: -501.482
where: short stacking energy: -194.856
Base-Backbone interact. energy: -2.622
local terms energy: -276.684514
where:
bonds (distance) C4'-P energy: -68.131
bonds (distance) P-C4' energy: -64.815
flat angles C4'-P-C4' energy: -57.595
flat angles P-C4'-P energy: -40.730
tors. eta vs tors. theta energy: -45.414
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -746.739178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.739178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.775363 (E_RNA)
where:
Base-Base interactions energy: -457.473
where: short stacking energy: -164.236
Base-Backbone interact. energy: -0.156
local terms energy: -292.145597
where:
bonds (distance) C4'-P energy: -66.543
bonds (distance) P-C4' energy: -77.150
flat angles C4'-P-C4' energy: -64.644
flat angles P-C4'-P energy: -40.941
tors. eta vs tors. theta energy: -42.867
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: 1, replica: 4
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1341.078435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.078435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.691937 (E_RNA)
where:
Base-Base interactions energy: -904.488
where: short stacking energy: -385.489
Base-Backbone interact. energy: -3.333
local terms energy: -437.870257
where:
bonds (distance) C4'-P energy: -77.531
bonds (distance) P-C4' energy: -82.556
flat angles C4'-P-C4' energy: -86.130
flat angles P-C4'-P energy: -60.149
tors. eta vs tors. theta energy: -131.503
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: 2, replica: 3
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1275.374331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.374331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.838939 (E_RNA)
where:
Base-Base interactions energy: -869.059
where: short stacking energy: -314.234
Base-Backbone interact. energy: -3.104
local terms energy: -406.676118
where:
bonds (distance) C4'-P energy: -70.788
bonds (distance) P-C4' energy: -88.188
flat angles C4'-P-C4' energy: -85.364
flat angles P-C4'-P energy: -56.849
tors. eta vs tors. theta energy: -105.487
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1093.979462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.979462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.277363 (E_RNA)
where:
Base-Base interactions energy: -721.381
where: short stacking energy: -314.840
Base-Backbone interact. energy: -0.152
local terms energy: -376.744938
where:
bonds (distance) C4'-P energy: -65.561
bonds (distance) P-C4' energy: -73.539
flat angles C4'-P-C4' energy: -84.325
flat angles P-C4'-P energy: -51.880
tors. eta vs tors. theta energy: -101.440
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: 4, replica: 9
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1123.735480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.735480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.764880 (E_RNA)
where:
Base-Base interactions energy: -756.919
where: short stacking energy: -291.110
Base-Backbone interact. energy: -1.594
local terms energy: -371.252025
where:
bonds (distance) C4'-P energy: -73.899
bonds (distance) P-C4' energy: -75.068
flat angles C4'-P-C4' energy: -84.350
flat angles P-C4'-P energy: -45.019
tors. eta vs tors. theta energy: -92.916
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: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1015.690529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.690529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.296019 (E_RNA)
where:
Base-Base interactions energy: -662.349
where: short stacking energy: -266.107
Base-Backbone interact. energy: -0.803
local terms energy: -357.144237
where:
bonds (distance) C4'-P energy: -64.088
bonds (distance) P-C4' energy: -79.941
flat angles C4'-P-C4' energy: -71.117
flat angles P-C4'-P energy: -51.778
tors. eta vs tors. theta energy: -90.220
Dist. restrs. and SS energy: 4.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -924.903584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.903584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.193243 (E_RNA)
where:
Base-Base interactions energy: -583.346
where: short stacking energy: -247.492
Base-Backbone interact. energy: -0.354
local terms energy: -348.492609
where:
bonds (distance) C4'-P energy: -72.654
bonds (distance) P-C4' energy: -74.669
flat angles C4'-P-C4' energy: -79.401
flat angles P-C4'-P energy: -43.183
tors. eta vs tors. theta energy: -78.586
Dist. restrs. and SS energy: 7.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -898.016372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.016372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.566976 (E_RNA)
where:
Base-Base interactions energy: -568.592
where: short stacking energy: -231.402
Base-Backbone interact. energy: -1.622
local terms energy: -330.352285
where:
bonds (distance) C4'-P energy: -68.288
bonds (distance) P-C4' energy: -78.960
flat angles C4'-P-C4' energy: -62.370
flat angles P-C4'-P energy: -50.429
tors. eta vs tors. theta energy: -70.304
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: 8, replica: 7
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -805.069873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.069873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.534477 (E_RNA)
where:
Base-Base interactions energy: -530.313
where: short stacking energy: -213.189
Base-Backbone interact. energy: -1.863
local terms energy: -280.358184
where:
bonds (distance) C4'-P energy: -61.266
bonds (distance) P-C4' energy: -65.190
flat angles C4'-P-C4' energy: -54.079
flat angles P-C4'-P energy: -45.843
tors. eta vs tors. theta energy: -53.980
Dist. restrs. and SS energy: 7.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -739.829068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.829068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.869918 (E_RNA)
where:
Base-Base interactions energy: -466.207
where: short stacking energy: -203.210
Base-Backbone interact. energy: -1.806
local terms energy: -282.856845
where:
bonds (distance) C4'-P energy: -66.572
bonds (distance) P-C4' energy: -54.971
flat angles C4'-P-C4' energy: -68.207
flat angles P-C4'-P energy: -39.216
tors. eta vs tors. theta energy: -53.891
Dist. restrs. and SS energy: 11.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -750.897772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.897772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.308912 (E_RNA)
where:
Base-Base interactions energy: -485.790
where: short stacking energy: -179.414
Base-Backbone interact. energy: 6.642
local terms energy: -273.161081
where:
bonds (distance) C4'-P energy: -67.734
bonds (distance) P-C4' energy: -53.898
flat angles C4'-P-C4' energy: -62.314
flat angles P-C4'-P energy: -48.376
tors. eta vs tors. theta energy: -40.838
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: 1, replica: 4
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1356.979137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.979137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.777261 (E_RNA)
where:
Base-Base interactions energy: -930.010
where: short stacking energy: -381.029
Base-Backbone interact. energy: -1.164
local terms energy: -431.603070
where:
bonds (distance) C4'-P energy: -83.168
bonds (distance) P-C4' energy: -75.636
flat angles C4'-P-C4' energy: -86.950
flat angles P-C4'-P energy: -61.906
tors. eta vs tors. theta energy: -123.942
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: 2, replica: 3
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1272.017789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.017789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.255354 (E_RNA)
where:
Base-Base interactions energy: -866.306
where: short stacking energy: -331.598
Base-Backbone interact. energy: -1.960
local terms energy: -408.989372
where:
bonds (distance) C4'-P energy: -89.315
bonds (distance) P-C4' energy: -68.976
flat angles C4'-P-C4' energy: -88.745
flat angles P-C4'-P energy: -55.748
tors. eta vs tors. theta energy: -106.206
Dist. restrs. and SS energy: 5.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1138.281273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.281273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.070203 (E_RNA)
where:
Base-Base interactions energy: -768.257
where: short stacking energy: -304.279
Base-Backbone interact. energy: 1.688
local terms energy: -375.500886
where:
bonds (distance) C4'-P energy: -77.005
bonds (distance) P-C4' energy: -67.454
flat angles C4'-P-C4' energy: -82.020
flat angles P-C4'-P energy: -48.393
tors. eta vs tors. theta energy: -100.629
Dist. restrs. and SS energy: 3.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1094.084397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.084397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.659242 (E_RNA)
where:
Base-Base interactions energy: -735.704
where: short stacking energy: -304.270
Base-Backbone interact. energy: -4.292
local terms energy: -358.662649
where:
bonds (distance) C4'-P energy: -69.038
bonds (distance) P-C4' energy: -69.489
flat angles C4'-P-C4' energy: -80.042
flat angles P-C4'-P energy: -45.602
tors. eta vs tors. theta energy: -94.491
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1076.711941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.711941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.393472 (E_RNA)
where:
Base-Base interactions energy: -712.778
where: short stacking energy: -292.924
Base-Backbone interact. energy: -1.012
local terms energy: -367.603443
where:
bonds (distance) C4'-P energy: -70.651
bonds (distance) P-C4' energy: -75.720
flat angles C4'-P-C4' energy: -73.539
flat angles P-C4'-P energy: -50.473
tors. eta vs tors. theta energy: -97.221
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: 6, replica: 6
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -951.734340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.734340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.882570 (E_RNA)
where:
Base-Base interactions energy: -612.465
where: short stacking energy: -250.182
Base-Backbone interact. energy: -0.797
local terms energy: -342.620713
where:
bonds (distance) C4'-P energy: -71.287
bonds (distance) P-C4' energy: -79.106
flat angles C4'-P-C4' energy: -73.609
flat angles P-C4'-P energy: -47.109
tors. eta vs tors. theta energy: -71.509
Dist. restrs. and SS energy: 4.148 (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: 276
Temperature: 1.200000
Total energy: -896.148450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.148450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.637344 (E_RNA)
where:
Base-Base interactions energy: -610.589
where: short stacking energy: -239.195
Base-Backbone interact. energy: -0.251
local terms energy: -286.797583
where:
bonds (distance) C4'-P energy: -57.051
bonds (distance) P-C4' energy: -64.437
flat angles C4'-P-C4' energy: -64.577
flat angles P-C4'-P energy: -42.163
tors. eta vs tors. theta energy: -58.569
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -812.226862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.226862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.896524 (E_RNA)
where:
Base-Base interactions energy: -526.482
where: short stacking energy: -210.157
Base-Backbone interact. energy: 0.734
local terms energy: -293.148216
where:
bonds (distance) C4'-P energy: -66.602
bonds (distance) P-C4' energy: -66.314
flat angles C4'-P-C4' energy: -58.669
flat angles P-C4'-P energy: -43.586
tors. eta vs tors. theta energy: -57.976
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: 9, replica: 5
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -731.247781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.247781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.944255 (E_RNA)
where:
Base-Base interactions energy: -456.279
where: short stacking energy: -186.870
Base-Backbone interact. energy: -0.347
local terms energy: -276.317377
where:
bonds (distance) C4'-P energy: -67.541
bonds (distance) P-C4' energy: -74.437
flat angles C4'-P-C4' energy: -56.431
flat angles P-C4'-P energy: -36.339
tors. eta vs tors. theta energy: -41.569
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: 10, replica: 10
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -717.849772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.849772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.149608 (E_RNA)
where:
Base-Base interactions energy: -454.235
where: short stacking energy: -187.964
Base-Backbone interact. energy: 0.582
local terms energy: -275.497082
where:
bonds (distance) C4'-P energy: -79.558
bonds (distance) P-C4' energy: -49.193
flat angles C4'-P-C4' energy: -54.273
flat angles P-C4'-P energy: -47.119
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 11.300 (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: 4
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1346.274878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.274878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.789673 (E_RNA)
where:
Base-Base interactions energy: -914.587
where: short stacking energy: -372.564
Base-Backbone interact. energy: -0.412
local terms energy: -435.790196
where:
bonds (distance) C4'-P energy: -81.192
bonds (distance) P-C4' energy: -76.523
flat angles C4'-P-C4' energy: -87.658
flat angles P-C4'-P energy: -61.605
tors. eta vs tors. theta energy: -128.811
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: 2, replica: 3
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1253.792162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.792162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.675481 (E_RNA)
where:
Base-Base interactions energy: -854.849
where: short stacking energy: -328.789
Base-Backbone interact. energy: -0.446
local terms energy: -403.380996
where:
bonds (distance) C4'-P energy: -78.215
bonds (distance) P-C4' energy: -82.511
flat angles C4'-P-C4' energy: -74.108
flat angles P-C4'-P energy: -54.954
tors. eta vs tors. theta energy: -113.593
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1181.122793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.122793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.956334 (E_RNA)
where:
Base-Base interactions energy: -808.071
where: short stacking energy: -326.454
Base-Backbone interact. energy: 0.444
local terms energy: -379.329625
where:
bonds (distance) C4'-P energy: -64.170
bonds (distance) P-C4' energy: -80.269
flat angles C4'-P-C4' energy: -79.622
flat angles P-C4'-P energy: -48.876
tors. eta vs tors. theta energy: -106.392
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1094.458001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.458001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.811156 (E_RNA)
where:
Base-Base interactions energy: -740.981
where: short stacking energy: -308.681
Base-Backbone interact. energy: -2.678
local terms energy: -355.151494
where:
bonds (distance) C4'-P energy: -71.958
bonds (distance) P-C4' energy: -63.008
flat angles C4'-P-C4' energy: -77.658
flat angles P-C4'-P energy: -51.414
tors. eta vs tors. theta energy: -91.114
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1022.783346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.783346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.760617 (E_RNA)
where:
Base-Base interactions energy: -679.489
where: short stacking energy: -267.542
Base-Backbone interact. energy: -1.909
local terms energy: -345.362147
where:
bonds (distance) C4'-P energy: -64.822
bonds (distance) P-C4' energy: -73.949
flat angles C4'-P-C4' energy: -78.090
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -87.527
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1000.554133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.554133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.378269 (E_RNA)
where:
Base-Base interactions energy: -646.293
where: short stacking energy: -260.301
Base-Backbone interact. energy: -0.781
local terms energy: -362.304685
where:
bonds (distance) C4'-P energy: -74.969
bonds (distance) P-C4' energy: -79.666
flat angles C4'-P-C4' energy: -80.071
flat angles P-C4'-P energy: -51.705
tors. eta vs tors. theta energy: -75.894
Dist. restrs. and SS energy: 8.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -882.807280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.807280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.028279 (E_RNA)
where:
Base-Base interactions energy: -554.046
where: short stacking energy: -237.425
Base-Backbone interact. energy: -0.537
local terms energy: -332.445393
where:
bonds (distance) C4'-P energy: -68.659
bonds (distance) P-C4' energy: -77.382
flat angles C4'-P-C4' energy: -76.131
flat angles P-C4'-P energy: -42.507
tors. eta vs tors. theta energy: -67.766
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -809.862627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.862627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.554588 (E_RNA)
where:
Base-Base interactions energy: -488.662
where: short stacking energy: -178.224
Base-Backbone interact. energy: -1.730
local terms energy: -328.162478
where:
bonds (distance) C4'-P energy: -72.928
bonds (distance) P-C4' energy: -67.706
flat angles C4'-P-C4' energy: -75.475
flat angles P-C4'-P energy: -56.867
tors. eta vs tors. theta energy: -55.186
Dist. restrs. and SS energy: 8.692 (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: 5
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -741.353920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.353920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.365242 (E_RNA)
where:
Base-Base interactions energy: -498.059
where: short stacking energy: -186.210
Base-Backbone interact. energy: 8.467
local terms energy: -252.772875
where:
bonds (distance) C4'-P energy: -62.222
bonds (distance) P-C4' energy: -65.302
flat angles C4'-P-C4' energy: -56.137
flat angles P-C4'-P energy: -39.151
tors. eta vs tors. theta energy: -29.961
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -706.928250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.928250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.123425 (E_RNA)
where:
Base-Base interactions energy: -449.920
where: short stacking energy: -170.947
Base-Backbone interact. energy: -1.029
local terms energy: -265.174983
where:
bonds (distance) C4'-P energy: -69.838
bonds (distance) P-C4' energy: -64.270
flat angles C4'-P-C4' energy: -51.209
flat angles P-C4'-P energy: -36.860
tors. eta vs tors. theta energy: -42.998
Dist. restrs. and SS energy: 9.195 (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: 4
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1340.881464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.881464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.738438 (E_RNA)
where:
Base-Base interactions energy: -920.226
where: short stacking energy: -378.933
Base-Backbone interact. energy: -0.643
local terms energy: -424.869599
where:
bonds (distance) C4'-P energy: -79.885
bonds (distance) P-C4' energy: -74.831
flat angles C4'-P-C4' energy: -80.076
flat angles P-C4'-P energy: -61.581
tors. eta vs tors. theta energy: -128.497
Dist. restrs. and SS energy: 4.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1257.362669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.362669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.490954 (E_RNA)
where:
Base-Base interactions energy: -863.168
where: short stacking energy: -307.868
Base-Backbone interact. energy: -1.773
local terms energy: -396.549276
where:
bonds (distance) C4'-P energy: -78.650
bonds (distance) P-C4' energy: -78.166
flat angles C4'-P-C4' energy: -76.129
flat angles P-C4'-P energy: -57.077
tors. eta vs tors. theta energy: -106.527
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1174.819159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.819159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.472942 (E_RNA)
where:
Base-Base interactions energy: -800.463
where: short stacking energy: -316.332
Base-Backbone interact. energy: -0.026
local terms energy: -378.984259
where:
bonds (distance) C4'-P energy: -70.221
bonds (distance) P-C4' energy: -67.071
flat angles C4'-P-C4' energy: -83.441
flat angles P-C4'-P energy: -57.077
tors. eta vs tors. theta energy: -101.174
Dist. restrs. and SS energy: 4.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1141.896321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.896321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.992382 (E_RNA)
where:
Base-Base interactions energy: -755.259
where: short stacking energy: -305.944
Base-Backbone interact. energy: 0.919
local terms energy: -390.652581
where:
bonds (distance) C4'-P energy: -74.722
bonds (distance) P-C4' energy: -78.081
flat angles C4'-P-C4' energy: -81.794
flat angles P-C4'-P energy: -59.374
tors. eta vs tors. theta energy: -96.681
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: 5, replica: 2
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1025.275722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.275722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.802489 (E_RNA)
where:
Base-Base interactions energy: -678.184
where: short stacking energy: -256.423
Base-Backbone interact. energy: -1.139
local terms energy: -350.479029
where:
bonds (distance) C4'-P energy: -64.456
bonds (distance) P-C4' energy: -74.643
flat angles C4'-P-C4' energy: -78.490
flat angles P-C4'-P energy: -48.257
tors. eta vs tors. theta energy: -84.635
Dist. restrs. and SS energy: 4.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -1060.396067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.396067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.663957 (E_RNA)
where:
Base-Base interactions energy: -696.568
where: short stacking energy: -311.998
Base-Backbone interact. energy: -0.869
local terms energy: -369.227188
where:
bonds (distance) C4'-P energy: -67.577
bonds (distance) P-C4' energy: -73.108
flat angles C4'-P-C4' energy: -67.002
flat angles P-C4'-P energy: -50.386
tors. eta vs tors. theta energy: -111.155
Dist. restrs. and SS energy: 6.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -888.691456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.514136 (E_RNA)
where:
Base-Base interactions energy: -592.720
where: short stacking energy: -233.042
Base-Backbone interact. energy: 1.536
local terms energy: -301.330382
where:
bonds (distance) C4'-P energy: -62.433
bonds (distance) P-C4' energy: -71.906
flat angles C4'-P-C4' energy: -72.174
flat angles P-C4'-P energy: -34.826
tors. eta vs tors. theta energy: -59.992
Dist. restrs. and SS energy: 3.823 (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: 7
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -846.242676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.242676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.965129 (E_RNA)
where:
Base-Base interactions energy: -549.602
where: short stacking energy: -217.477
Base-Backbone interact. energy: 0.673
local terms energy: -303.036434
where:
bonds (distance) C4'-P energy: -58.807
bonds (distance) P-C4' energy: -55.556
flat angles C4'-P-C4' energy: -75.527
flat angles P-C4'-P energy: -47.128
tors. eta vs tors. theta energy: -66.018
Dist. restrs. and SS energy: 5.722 (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: 278
Temperature: 1.300000
Total energy: -728.356830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.356830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.011022 (E_RNA)
where:
Base-Base interactions energy: -462.445
where: short stacking energy: -162.176
Base-Backbone interact. energy: -2.620
local terms energy: -275.946376
where:
bonds (distance) C4'-P energy: -66.416
bonds (distance) P-C4' energy: -80.722
flat angles C4'-P-C4' energy: -59.090
flat angles P-C4'-P energy: -31.354
tors. eta vs tors. theta energy: -38.363
Dist. restrs. and SS energy: 12.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -752.511280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.804568 (E_RNA)
where:
Base-Base interactions energy: -464.364
where: short stacking energy: -185.284
Base-Backbone interact. energy: -1.193
local terms energy: -288.247438
where:
bonds (distance) C4'-P energy: -66.999
bonds (distance) P-C4' energy: -64.064
flat angles C4'-P-C4' energy: -62.839
flat angles P-C4'-P energy: -53.458
tors. eta vs tors. theta energy: -40.888
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: 1, replica: 4
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1357.250715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.250715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.424420 (E_RNA)
where:
Base-Base interactions energy: -923.618
where: short stacking energy: -354.422
Base-Backbone interact. energy: 2.055
local terms energy: -439.861911
where:
bonds (distance) C4'-P energy: -72.971
bonds (distance) P-C4' energy: -79.742
flat angles C4'-P-C4' energy: -92.497
flat angles P-C4'-P energy: -67.141
tors. eta vs tors. theta energy: -127.511
Dist. restrs. and SS energy: 4.174 (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: 3
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1258.902567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.902567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.947912 (E_RNA)
where:
Base-Base interactions energy: -872.001
where: short stacking energy: -324.125
Base-Backbone interact. energy: -3.290
local terms energy: -390.656273
where:
bonds (distance) C4'-P energy: -72.898
bonds (distance) P-C4' energy: -73.749
flat angles C4'-P-C4' energy: -82.900
flat angles P-C4'-P energy: -51.281
tors. eta vs tors. theta energy: -109.829
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: 3, replica: 9
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1176.835196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.835196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.942321 (E_RNA)
where:
Base-Base interactions energy: -801.826
where: short stacking energy: -323.621
Base-Backbone interact. energy: 5.252
local terms energy: -386.368002
where:
bonds (distance) C4'-P energy: -66.343
bonds (distance) P-C4' energy: -70.094
flat angles C4'-P-C4' energy: -83.611
flat angles P-C4'-P energy: -52.254
tors. eta vs tors. theta energy: -114.065
Dist. restrs. and SS energy: 6.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1115.909477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.909477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.791629 (E_RNA)
where:
Base-Base interactions energy: -756.016
where: short stacking energy: -293.105
Base-Backbone interact. energy: -2.085
local terms energy: -362.690606
where:
bonds (distance) C4'-P energy: -64.781
bonds (distance) P-C4' energy: -71.799
flat angles C4'-P-C4' energy: -71.241
flat angles P-C4'-P energy: -52.138
tors. eta vs tors. theta energy: -102.731
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: 5, replica: 2
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -988.084616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.084616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.967333 (E_RNA)
where:
Base-Base interactions energy: -618.697
where: short stacking energy: -246.550
Base-Backbone interact. energy: -1.795
local terms energy: -372.474493
where:
bonds (distance) C4'-P energy: -68.518
bonds (distance) P-C4' energy: -80.256
flat angles C4'-P-C4' energy: -87.844
flat angles P-C4'-P energy: -54.098
tors. eta vs tors. theta energy: -81.759
Dist. restrs. and SS energy: 4.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -992.518020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.518020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.074009 (E_RNA)
where:
Base-Base interactions energy: -648.145
where: short stacking energy: -259.423
Base-Backbone interact. energy: 0.769
local terms energy: -349.697814
where:
bonds (distance) C4'-P energy: -75.849
bonds (distance) P-C4' energy: -55.576
flat angles C4'-P-C4' energy: -72.128
flat angles P-C4'-P energy: -52.562
tors. eta vs tors. theta energy: -93.584
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -906.957587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.957587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.297215 (E_RNA)
where:
Base-Base interactions energy: -581.554
where: short stacking energy: -219.735
Base-Backbone interact. energy: -1.474
local terms energy: -329.268726
where:
bonds (distance) C4'-P energy: -66.664
bonds (distance) P-C4' energy: -72.027
flat angles C4'-P-C4' energy: -66.434
flat angles P-C4'-P energy: -52.561
tors. eta vs tors. theta energy: -71.582
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -870.491225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.491225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.251558 (E_RNA)
where:
Base-Base interactions energy: -559.776
where: short stacking energy: -234.996
Base-Backbone interact. energy: -1.901
local terms energy: -314.573930
where:
bonds (distance) C4'-P energy: -61.086
bonds (distance) P-C4' energy: -72.837
flat angles C4'-P-C4' energy: -67.713
flat angles P-C4'-P energy: -45.056
tors. eta vs tors. theta energy: -67.880
Dist. restrs. and SS energy: 5.760 (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: 279
Temperature: 1.300000
Total energy: -706.257349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.257349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.420901 (E_RNA)
where:
Base-Base interactions energy: -426.909
where: short stacking energy: -162.313
Base-Backbone interact. energy: 1.073
local terms energy: -289.584944
where:
bonds (distance) C4'-P energy: -63.462
bonds (distance) P-C4' energy: -75.059
flat angles C4'-P-C4' energy: -56.397
flat angles P-C4'-P energy: -53.306
tors. eta vs tors. theta energy: -41.361
Dist. restrs. and SS energy: 9.164 (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: 5
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -750.546104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.546104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.443311 (E_RNA)
where:
Base-Base interactions energy: -494.083
where: short stacking energy: -189.610
Base-Backbone interact. energy: -1.394
local terms energy: -261.965997
where:
bonds (distance) C4'-P energy: -51.917
bonds (distance) P-C4' energy: -56.687
flat angles C4'-P-C4' energy: -60.571
flat angles P-C4'-P energy: -46.382
tors. eta vs tors. theta energy: -46.408
Dist. restrs. and SS energy: 6.897 (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: 4
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1349.741679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.741679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.921911 (E_RNA)
where:
Base-Base interactions energy: -938.869
where: short stacking energy: -361.325
Base-Backbone interact. energy: 2.272
local terms energy: -417.324740
where:
bonds (distance) C4'-P energy: -83.168
bonds (distance) P-C4' energy: -72.626
flat angles C4'-P-C4' energy: -83.955
flat angles P-C4'-P energy: -50.930
tors. eta vs tors. theta energy: -126.645
Dist. restrs. and SS energy: 4.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1260.728036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.728036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.505828 (E_RNA)
where:
Base-Base interactions energy: -839.354
where: short stacking energy: -317.776
Base-Backbone interact. energy: -2.765
local terms energy: -422.387124
where:
bonds (distance) C4'-P energy: -79.874
bonds (distance) P-C4' energy: -78.519
flat angles C4'-P-C4' energy: -95.331
flat angles P-C4'-P energy: -63.012
tors. eta vs tors. theta energy: -105.652
Dist. restrs. and SS energy: 3.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1198.742399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.742399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.314161 (E_RNA)
where:
Base-Base interactions energy: -795.499
where: short stacking energy: -332.084
Base-Backbone interact. energy: -1.456
local terms energy: -407.358794
where:
bonds (distance) C4'-P energy: -75.892
bonds (distance) P-C4' energy: -84.640
flat angles C4'-P-C4' energy: -86.615
flat angles P-C4'-P energy: -57.467
tors. eta vs tors. theta energy: -102.744
Dist. restrs. and SS energy: 5.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1132.824693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.824693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.607778 (E_RNA)
where:
Base-Base interactions energy: -779.785
where: short stacking energy: -294.085
Base-Backbone interact. energy: -0.812
local terms energy: -355.010731
where:
bonds (distance) C4'-P energy: -60.876
bonds (distance) P-C4' energy: -56.593
flat angles C4'-P-C4' energy: -82.430
flat angles P-C4'-P energy: -59.654
tors. eta vs tors. theta energy: -95.458
Dist. restrs. and SS energy: 2.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1044.514006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.514006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.541772 (E_RNA)
where:
Base-Base interactions energy: -703.701
where: short stacking energy: -300.265
Base-Backbone interact. energy: 1.622
local terms energy: -347.463186
where:
bonds (distance) C4'-P energy: -71.523
bonds (distance) P-C4' energy: -70.003
flat angles C4'-P-C4' energy: -73.207
flat angles P-C4'-P energy: -44.336
tors. eta vs tors. theta energy: -88.394
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -937.793968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.778923 (E_RNA)
where:
Base-Base interactions energy: -630.510
where: short stacking energy: -247.271
Base-Backbone interact. energy: 1.886
local terms energy: -314.155000
where:
bonds (distance) C4'-P energy: -70.748
bonds (distance) P-C4' energy: -68.480
flat angles C4'-P-C4' energy: -67.533
flat angles P-C4'-P energy: -33.497
tors. eta vs tors. theta energy: -73.897
Dist. restrs. and SS energy: 4.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -883.430698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.430698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.457622 (E_RNA)
where:
Base-Base interactions energy: -567.532
where: short stacking energy: -221.337
Base-Backbone interact. energy: -1.765
local terms energy: -318.160083
where:
bonds (distance) C4'-P energy: -60.287
bonds (distance) P-C4' energy: -66.823
flat angles C4'-P-C4' energy: -73.474
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -69.694
Dist. restrs. and SS energy: 4.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -858.720283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.720283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.998186 (E_RNA)
where:
Base-Base interactions energy: -568.784
where: short stacking energy: -231.651
Base-Backbone interact. energy: 0.723
local terms energy: -295.937154
where:
bonds (distance) C4'-P energy: -73.413
bonds (distance) P-C4' energy: -64.407
flat angles C4'-P-C4' energy: -57.618
flat angles P-C4'-P energy: -34.082
tors. eta vs tors. theta energy: -66.419
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -821.980264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.980264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.050863 (E_RNA)
where:
Base-Base interactions energy: -533.330
where: short stacking energy: -194.640
Base-Backbone interact. energy: 5.041
local terms energy: -298.762427
where:
bonds (distance) C4'-P energy: -70.204
bonds (distance) P-C4' energy: -65.267
flat angles C4'-P-C4' energy: -78.173
flat angles P-C4'-P energy: -28.312
tors. eta vs tors. theta energy: -56.808
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -680.761542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.761542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.118325 (E_RNA)
where:
Base-Base interactions energy: -436.704
where: short stacking energy: -167.158
Base-Backbone interact. energy: 3.860
local terms energy: -252.274306
where:
bonds (distance) C4'-P energy: -49.355
bonds (distance) P-C4' energy: -66.465
flat angles C4'-P-C4' energy: -65.270
flat angles P-C4'-P energy: -33.578
tors. eta vs tors. theta energy: -37.606
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: 1, replica: 4
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1349.904436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.904436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.936266 (E_RNA)
where:
Base-Base interactions energy: -927.444
where: short stacking energy: -375.803
Base-Backbone interact. energy: -2.114
local terms energy: -425.378751
where:
bonds (distance) C4'-P energy: -76.429
bonds (distance) P-C4' energy: -80.469
flat angles C4'-P-C4' energy: -85.798
flat angles P-C4'-P energy: -52.648
tors. eta vs tors. theta energy: -130.035
Dist. restrs. and SS energy: 5.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1224.803899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.803899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.765456 (E_RNA)
where:
Base-Base interactions energy: -813.925
where: short stacking energy: -337.587
Base-Backbone interact. energy: 3.565
local terms energy: -418.405018
where:
bonds (distance) C4'-P energy: -76.109
bonds (distance) P-C4' energy: -78.310
flat angles C4'-P-C4' energy: -88.236
flat angles P-C4'-P energy: -66.556
tors. eta vs tors. theta energy: -109.195
Dist. restrs. and SS energy: 3.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1232.914651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.914651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.830736 (E_RNA)
where:
Base-Base interactions energy: -843.561
where: short stacking energy: -300.309
Base-Backbone interact. energy: -0.529
local terms energy: -394.740306
where:
bonds (distance) C4'-P energy: -70.250
bonds (distance) P-C4' energy: -75.936
flat angles C4'-P-C4' energy: -90.740
flat angles P-C4'-P energy: -56.374
tors. eta vs tors. theta energy: -101.441
Dist. restrs. and SS energy: 5.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1187.850830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.850830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.834453 (E_RNA)
where:
Base-Base interactions energy: -796.769
where: short stacking energy: -339.289
Base-Backbone interact. energy: -0.953
local terms energy: -394.113022
where:
bonds (distance) C4'-P energy: -79.079
bonds (distance) P-C4' energy: -76.145
flat angles C4'-P-C4' energy: -84.548
flat angles P-C4'-P energy: -50.123
tors. eta vs tors. theta energy: -104.218
Dist. restrs. and SS energy: 3.984 (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: 2
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1025.587696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.587696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.896886 (E_RNA)
where:
Base-Base interactions energy: -680.556
where: short stacking energy: -282.976
Base-Backbone interact. energy: -2.794
local terms energy: -346.547297
where:
bonds (distance) C4'-P energy: -62.431
bonds (distance) P-C4' energy: -63.756
flat angles C4'-P-C4' energy: -83.661
flat angles P-C4'-P energy: -43.438
tors. eta vs tors. theta energy: -93.262
Dist. restrs. and SS energy: 4.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -948.226543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.226543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.004512 (E_RNA)
where:
Base-Base interactions energy: -614.957
where: short stacking energy: -256.283
Base-Backbone interact. energy: 0.741
local terms energy: -338.787930
where:
bonds (distance) C4'-P energy: -60.011
bonds (distance) P-C4' energy: -69.233
flat angles C4'-P-C4' energy: -74.974
flat angles P-C4'-P energy: -58.558
tors. eta vs tors. theta energy: -76.013
Dist. restrs. and SS energy: 4.778 (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: 7
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -867.661973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.661973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.772156 (E_RNA)
where:
Base-Base interactions energy: -558.865
where: short stacking energy: -208.453
Base-Backbone interact. energy: 4.204
local terms energy: -317.111559
where:
bonds (distance) C4'-P energy: -67.234
bonds (distance) P-C4' energy: -63.007
flat angles C4'-P-C4' energy: -75.793
flat angles P-C4'-P energy: -47.681
tors. eta vs tors. theta energy: -63.396
Dist. restrs. and SS energy: 4.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -885.762566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.762566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.200662 (E_RNA)
where:
Base-Base interactions energy: -576.806
where: short stacking energy: -221.303
Base-Backbone interact. energy: -2.676
local terms energy: -311.718121
where:
bonds (distance) C4'-P energy: -60.857
bonds (distance) P-C4' energy: -65.426
flat angles C4'-P-C4' energy: -70.286
flat angles P-C4'-P energy: -41.800
tors. eta vs tors. theta energy: -73.349
Dist. restrs. and SS energy: 5.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -781.253761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.253761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.615919 (E_RNA)
where:
Base-Base interactions energy: -494.094
where: short stacking energy: -190.567
Base-Backbone interact. energy: -1.009
local terms energy: -291.513314
where:
bonds (distance) C4'-P energy: -63.215
bonds (distance) P-C4' energy: -70.265
flat angles C4'-P-C4' energy: -64.214
flat angles P-C4'-P energy: -40.615
tors. eta vs tors. theta energy: -53.204
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -648.678169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.678169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.105198 (E_RNA)
where:
Base-Base interactions energy: -416.641
where: short stacking energy: -163.846
Base-Backbone interact. energy: 2.223
local terms energy: -239.687770
where:
bonds (distance) C4'-P energy: -56.459
bonds (distance) P-C4' energy: -60.904
flat angles C4'-P-C4' energy: -57.169
flat angles P-C4'-P energy: -36.563
tors. eta vs tors. theta energy: -28.593
Dist. restrs. and SS energy: 5.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1349.006731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.006731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.466973 (E_RNA)
where:
Base-Base interactions energy: -923.609
where: short stacking energy: -375.792
Base-Backbone interact. energy: 0.033
local terms energy: -429.890504
where:
bonds (distance) C4'-P energy: -82.464
bonds (distance) P-C4' energy: -75.185
flat angles C4'-P-C4' energy: -84.819
flat angles P-C4'-P energy: -57.611
tors. eta vs tors. theta energy: -129.812
Dist. restrs. and SS energy: 4.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1244.300125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.300125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.162076 (E_RNA)
where:
Base-Base interactions energy: -838.143
where: short stacking energy: -331.429
Base-Backbone interact. energy: 0.269
local terms energy: -411.288002
where:
bonds (distance) C4'-P energy: -78.554
bonds (distance) P-C4' energy: -82.764
flat angles C4'-P-C4' energy: -85.636
flat angles P-C4'-P energy: -55.041
tors. eta vs tors. theta energy: -109.293
Dist. restrs. and SS energy: 4.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1232.548690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.548690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.353619 (E_RNA)
where:
Base-Base interactions energy: -835.118
where: short stacking energy: -312.693
Base-Backbone interact. energy: 1.159
local terms energy: -402.394296
where:
bonds (distance) C4'-P energy: -67.977
bonds (distance) P-C4' energy: -82.526
flat angles C4'-P-C4' energy: -84.383
flat angles P-C4'-P energy: -64.359
tors. eta vs tors. theta energy: -103.149
Dist. restrs. and SS energy: 3.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1159.457084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.457084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.838785 (E_RNA)
where:
Base-Base interactions energy: -790.614
where: short stacking energy: -323.595
Base-Backbone interact. energy: -1.285
local terms energy: -371.940556
where:
bonds (distance) C4'-P energy: -64.784
bonds (distance) P-C4' energy: -76.583
flat angles C4'-P-C4' energy: -81.333
flat angles P-C4'-P energy: -48.683
tors. eta vs tors. theta energy: -100.557
Dist. restrs. and SS energy: 4.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -980.214368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.214368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.131883 (E_RNA)
where:
Base-Base interactions energy: -648.240
where: short stacking energy: -250.152
Base-Backbone interact. energy: -0.368
local terms energy: -335.523339
where:
bonds (distance) C4'-P energy: -69.958
bonds (distance) P-C4' energy: -77.463
flat angles C4'-P-C4' energy: -77.927
flat angles P-C4'-P energy: -35.508
tors. eta vs tors. theta energy: -74.668
Dist. restrs. and SS energy: 3.918 (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: 6
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -961.339921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.339921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.871528 (E_RNA)
where:
Base-Base interactions energy: -610.032
where: short stacking energy: -242.867
Base-Backbone interact. energy: -0.430
local terms energy: -357.409443
where:
bonds (distance) C4'-P energy: -66.483
bonds (distance) P-C4' energy: -82.252
flat angles C4'-P-C4' energy: -71.910
flat angles P-C4'-P energy: -59.106
tors. eta vs tors. theta energy: -77.659
Dist. restrs. and SS energy: 6.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -908.035696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.035696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.191754 (E_RNA)
where:
Base-Base interactions energy: -575.716
where: short stacking energy: -251.380
Base-Backbone interact. energy: -1.213
local terms energy: -335.262671
where:
bonds (distance) C4'-P energy: -67.024
bonds (distance) P-C4' energy: -62.901
flat angles C4'-P-C4' energy: -75.986
flat angles P-C4'-P energy: -42.839
tors. eta vs tors. theta energy: -86.512
Dist. restrs. and SS energy: 4.156 (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: 7
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -816.949367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.949367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.693745 (E_RNA)
where:
Base-Base interactions energy: -521.757
where: short stacking energy: -194.922
Base-Backbone interact. energy: -0.514
local terms energy: -299.422522
where:
bonds (distance) C4'-P energy: -68.201
bonds (distance) P-C4' energy: -71.182
flat angles C4'-P-C4' energy: -61.297
flat angles P-C4'-P energy: -50.905
tors. eta vs tors. theta energy: -47.838
Dist. restrs. and SS energy: 4.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -814.540478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.540478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.037945 (E_RNA)
where:
Base-Base interactions energy: -534.160
where: short stacking energy: -211.383
Base-Backbone interact. energy: 0.239
local terms energy: -288.116339
where:
bonds (distance) C4'-P energy: -59.201
bonds (distance) P-C4' energy: -55.545
flat angles C4'-P-C4' energy: -69.728
flat angles P-C4'-P energy: -34.658
tors. eta vs tors. theta energy: -68.983
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: 10, replica: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -704.030817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.030817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.818707 (E_RNA)
where:
Base-Base interactions energy: -436.481
where: short stacking energy: -175.679
Base-Backbone interact. energy: 0.323
local terms energy: -272.660657
where:
bonds (distance) C4'-P energy: -55.152
bonds (distance) P-C4' energy: -61.011
flat angles C4'-P-C4' energy: -78.360
flat angles P-C4'-P energy: -29.728
tors. eta vs tors. theta energy: -48.409
Dist. restrs. and SS energy: 4.788 (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: 4
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1347.565756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.565756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.715795 (E_RNA)
where:
Base-Base interactions energy: -946.314
where: short stacking energy: -372.124
Base-Backbone interact. energy: 1.848
local terms energy: -407.250055
where:
bonds (distance) C4'-P energy: -59.103
bonds (distance) P-C4' energy: -73.724
flat angles C4'-P-C4' energy: -95.596
flat angles P-C4'-P energy: -54.207
tors. eta vs tors. theta energy: -124.621
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1233.480352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.480352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.954404 (E_RNA)
where:
Base-Base interactions energy: -854.869
where: short stacking energy: -322.228
Base-Backbone interact. energy: -2.431
local terms energy: -379.654464
where:
bonds (distance) C4'-P energy: -69.807
bonds (distance) P-C4' energy: -78.992
flat angles C4'-P-C4' energy: -77.351
flat angles P-C4'-P energy: -50.310
tors. eta vs tors. theta energy: -103.194
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1164.648965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.648965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.868986 (E_RNA)
where:
Base-Base interactions energy: -795.840
where: short stacking energy: -311.162
Base-Backbone interact. energy: 0.122
local terms energy: -373.151017
where:
bonds (distance) C4'-P energy: -56.704
bonds (distance) P-C4' energy: -70.490
flat angles C4'-P-C4' energy: -85.894
flat angles P-C4'-P energy: -60.126
tors. eta vs tors. theta energy: -99.937
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1155.548591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.548591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.804104 (E_RNA)
where:
Base-Base interactions energy: -784.736
where: short stacking energy: -300.619
Base-Backbone interact. energy: -1.481
local terms energy: -372.586985
where:
bonds (distance) C4'-P energy: -72.017
bonds (distance) P-C4' energy: -81.450
flat angles C4'-P-C4' energy: -79.691
flat angles P-C4'-P energy: -43.765
tors. eta vs tors. theta energy: -95.664
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: 5, replica: 2
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -982.066716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.066716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.451417 (E_RNA)
where:
Base-Base interactions energy: -637.719
where: short stacking energy: -255.427
Base-Backbone interact. energy: 1.309
local terms energy: -350.041566
where:
bonds (distance) C4'-P energy: -69.850
bonds (distance) P-C4' energy: -71.871
flat angles C4'-P-C4' energy: -75.223
flat angles P-C4'-P energy: -53.205
tors. eta vs tors. theta energy: -79.894
Dist. restrs. and SS energy: 4.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -948.439101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.439101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.755620 (E_RNA)
where:
Base-Base interactions energy: -614.218
where: short stacking energy: -259.465
Base-Backbone interact. energy: -1.016
local terms energy: -339.521727
where:
bonds (distance) C4'-P energy: -72.928
bonds (distance) P-C4' energy: -77.880
flat angles C4'-P-C4' energy: -68.866
flat angles P-C4'-P energy: -46.763
tors. eta vs tors. theta energy: -73.085
Dist. restrs. and SS energy: 6.317 (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: 1
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -910.252653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.252653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.018197 (E_RNA)
where:
Base-Base interactions energy: -579.189
where: short stacking energy: -228.623
Base-Backbone interact. energy: -0.344
local terms energy: -334.484892
where:
bonds (distance) C4'-P energy: -71.906
bonds (distance) P-C4' energy: -73.718
flat angles C4'-P-C4' energy: -76.965
flat angles P-C4'-P energy: -46.066
tors. eta vs tors. theta energy: -65.830
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: 8, replica: 5
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -822.527123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.527123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.314008 (E_RNA)
where:
Base-Base interactions energy: -539.134
where: short stacking energy: -221.705
Base-Backbone interact. energy: 1.859
local terms energy: -290.038794
where:
bonds (distance) C4'-P energy: -74.837
bonds (distance) P-C4' energy: -65.535
flat angles C4'-P-C4' energy: -50.066
flat angles P-C4'-P energy: -43.010
tors. eta vs tors. theta energy: -56.591
Dist. restrs. and SS energy: 4.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -794.200499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.200499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.650763 (E_RNA)
where:
Base-Base interactions energy: -526.876
where: short stacking energy: -210.600
Base-Backbone interact. energy: -3.316
local terms energy: -268.458840
where:
bonds (distance) C4'-P energy: -60.712
bonds (distance) P-C4' energy: -72.755
flat angles C4'-P-C4' energy: -52.813
flat angles P-C4'-P energy: -30.190
tors. eta vs tors. theta energy: -51.989
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: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -691.342291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.342291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.247556 (E_RNA)
where:
Base-Base interactions energy: -449.985
where: short stacking energy: -182.267
Base-Backbone interact. energy: 1.468
local terms energy: -245.730351
where:
bonds (distance) C4'-P energy: -47.868
bonds (distance) P-C4' energy: -57.891
flat angles C4'-P-C4' energy: -64.202
flat angles P-C4'-P energy: -32.644
tors. eta vs tors. theta energy: -43.125
Dist. restrs. and SS energy: 2.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1362.365143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.365143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.744406 (E_RNA)
where:
Base-Base interactions energy: -923.147
where: short stacking energy: -367.758
Base-Backbone interact. energy: -2.006
local terms energy: -442.591045
where:
bonds (distance) C4'-P energy: -71.486
bonds (distance) P-C4' energy: -81.432
flat angles C4'-P-C4' energy: -91.238
flat angles P-C4'-P energy: -67.228
tors. eta vs tors. theta energy: -131.208
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: 2, replica: 3
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1234.709286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.709286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.873849 (E_RNA)
where:
Base-Base interactions energy: -843.815
where: short stacking energy: -302.782
Base-Backbone interact. energy: -2.774
local terms energy: -392.285370
where:
bonds (distance) C4'-P energy: -72.617
bonds (distance) P-C4' energy: -80.676
flat angles C4'-P-C4' energy: -87.388
flat angles P-C4'-P energy: -50.688
tors. eta vs tors. theta energy: -100.917
Dist. restrs. and SS energy: 4.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1168.546920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.546920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.950763 (E_RNA)
where:
Base-Base interactions energy: -768.422
where: short stacking energy: -305.484
Base-Backbone interact. energy: -1.501
local terms energy: -404.027856
where:
bonds (distance) C4'-P energy: -81.786
bonds (distance) P-C4' energy: -83.698
flat angles C4'-P-C4' energy: -83.548
flat angles P-C4'-P energy: -53.866
tors. eta vs tors. theta energy: -101.129
Dist. restrs. and SS energy: 5.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1135.283257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.283257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.126028 (E_RNA)
where:
Base-Base interactions energy: -754.239
where: short stacking energy: -289.780
Base-Backbone interact. energy: -0.554
local terms energy: -384.332855
where:
bonds (distance) C4'-P energy: -68.634
bonds (distance) P-C4' energy: -77.068
flat angles C4'-P-C4' energy: -88.415
flat angles P-C4'-P energy: -58.978
tors. eta vs tors. theta energy: -91.237
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1013.187533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.187533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.866702 (E_RNA)
where:
Base-Base interactions energy: -654.210
where: short stacking energy: -258.861
Base-Backbone interact. energy: 1.349
local terms energy: -365.006527
where:
bonds (distance) C4'-P energy: -64.509
bonds (distance) P-C4' energy: -82.423
flat angles C4'-P-C4' energy: -84.527
flat angles P-C4'-P energy: -51.458
tors. eta vs tors. theta energy: -82.090
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: 6
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1015.384075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.384075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.071519 (E_RNA)
where:
Base-Base interactions energy: -670.187
where: short stacking energy: -282.546
Base-Backbone interact. energy: -0.622
local terms energy: -348.261944
where:
bonds (distance) C4'-P energy: -72.370
bonds (distance) P-C4' energy: -77.829
flat angles C4'-P-C4' energy: -71.537
flat angles P-C4'-P energy: -41.121
tors. eta vs tors. theta energy: -85.405
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -896.115607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.115607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.818683 (E_RNA)
where:
Base-Base interactions energy: -557.233
where: short stacking energy: -211.238
Base-Backbone interact. energy: -0.617
local terms energy: -341.968772
where:
bonds (distance) C4'-P energy: -73.272
bonds (distance) P-C4' energy: -75.558
flat angles C4'-P-C4' energy: -77.343
flat angles P-C4'-P energy: -50.925
tors. eta vs tors. theta energy: -64.871
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: 1
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -868.639785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.639785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.046029 (E_RNA)
where:
Base-Base interactions energy: -549.650
where: short stacking energy: -242.490
Base-Backbone interact. energy: -0.350
local terms energy: -325.045459
where:
bonds (distance) C4'-P energy: -61.945
bonds (distance) P-C4' energy: -67.301
flat angles C4'-P-C4' energy: -73.705
flat angles P-C4'-P energy: -50.183
tors. eta vs tors. theta energy: -71.912
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -782.616345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.616345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.156348 (E_RNA)
where:
Base-Base interactions energy: -496.819
where: short stacking energy: -214.520
Base-Backbone interact. energy: 2.942
local terms energy: -295.278509
where:
bonds (distance) C4'-P energy: -51.621
bonds (distance) P-C4' energy: -72.103
flat angles C4'-P-C4' energy: -68.980
flat angles P-C4'-P energy: -38.763
tors. eta vs tors. theta energy: -63.812
Dist. restrs. and SS energy: 6.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -736.129210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.129210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.778698 (E_RNA)
where:
Base-Base interactions energy: -438.803
where: short stacking energy: -179.565
Base-Backbone interact. energy: -0.550
local terms energy: -302.425497
where:
bonds (distance) C4'-P energy: -72.959
bonds (distance) P-C4' energy: -70.248
flat angles C4'-P-C4' energy: -68.054
flat angles P-C4'-P energy: -45.370
tors. eta vs tors. theta energy: -45.794
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: 1, replica: 4
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1333.853422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.853422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.711100 (E_RNA)
where:
Base-Base interactions energy: -897.152
where: short stacking energy: -358.492
Base-Backbone interact. energy: -0.403
local terms energy: -441.155807
where:
bonds (distance) C4'-P energy: -83.129
bonds (distance) P-C4' energy: -78.009
flat angles C4'-P-C4' energy: -90.992
flat angles P-C4'-P energy: -59.477
tors. eta vs tors. theta energy: -129.549
Dist. restrs. and SS energy: 4.858 (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: 3
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1234.156685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.156685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.794727 (E_RNA)
where:
Base-Base interactions energy: -844.175
where: short stacking energy: -314.368
Base-Backbone interact. energy: -3.386
local terms energy: -390.234408
where:
bonds (distance) C4'-P energy: -67.485
bonds (distance) P-C4' energy: -79.662
flat angles C4'-P-C4' energy: -82.236
flat angles P-C4'-P energy: -61.180
tors. eta vs tors. theta energy: -99.671
Dist. restrs. and SS energy: 3.638 (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: 9
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1176.614009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.614009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.708680 (E_RNA)
where:
Base-Base interactions energy: -786.971
where: short stacking energy: -329.613
Base-Backbone interact. energy: 2.068
local terms energy: -396.805875
where:
bonds (distance) C4'-P energy: -77.937
bonds (distance) P-C4' energy: -63.505
flat angles C4'-P-C4' energy: -84.415
flat angles P-C4'-P energy: -55.656
tors. eta vs tors. theta energy: -115.292
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1043.851049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.851049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.087975 (E_RNA)
where:
Base-Base interactions energy: -673.751
where: short stacking energy: -268.654
Base-Backbone interact. energy: -1.022
local terms energy: -373.314776
where:
bonds (distance) C4'-P energy: -70.314
bonds (distance) P-C4' energy: -71.208
flat angles C4'-P-C4' energy: -87.547
flat angles P-C4'-P energy: -54.069
tors. eta vs tors. theta energy: -90.177
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1115.759202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.759202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.258828 (E_RNA)
where:
Base-Base interactions energy: -749.053
where: short stacking energy: -298.726
Base-Backbone interact. energy: -1.295
local terms energy: -368.910560
where:
bonds (distance) C4'-P energy: -73.081
bonds (distance) P-C4' energy: -63.748
flat angles C4'-P-C4' energy: -71.898
flat angles P-C4'-P energy: -60.771
tors. eta vs tors. theta energy: -99.412
Dist. restrs. and SS energy: 3.500 (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: 6
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -1010.031358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.031358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.595202 (E_RNA)
where:
Base-Base interactions energy: -644.110
where: short stacking energy: -247.488
Base-Backbone interact. energy: -1.472
local terms energy: -370.013301
where:
bonds (distance) C4'-P energy: -72.256
bonds (distance) P-C4' energy: -79.612
flat angles C4'-P-C4' energy: -83.223
flat angles P-C4'-P energy: -46.582
tors. eta vs tors. theta energy: -88.340
Dist. restrs. and SS energy: 5.564 (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: 5
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -898.282934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.282934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.125003 (E_RNA)
where:
Base-Base interactions energy: -579.695
where: short stacking energy: -249.525
Base-Backbone interact. energy: -0.470
local terms energy: -321.959524
where:
bonds (distance) C4'-P energy: -55.040
bonds (distance) P-C4' energy: -71.042
flat angles C4'-P-C4' energy: -78.072
flat angles P-C4'-P energy: -45.985
tors. eta vs tors. theta energy: -71.820
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -865.422532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.422532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.183902 (E_RNA)
where:
Base-Base interactions energy: -544.891
where: short stacking energy: -224.688
Base-Backbone interact. energy: 2.887
local terms energy: -328.179601
where:
bonds (distance) C4'-P energy: -69.688
bonds (distance) P-C4' energy: -73.506
flat angles C4'-P-C4' energy: -70.544
flat angles P-C4'-P energy: -46.823
tors. eta vs tors. theta energy: -67.618
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: 9, replica: 7
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -785.033005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.033005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.006918 (E_RNA)
where:
Base-Base interactions energy: -477.497
where: short stacking energy: -195.735
Base-Backbone interact. energy: -0.605
local terms energy: -312.905330
where:
bonds (distance) C4'-P energy: -56.342
bonds (distance) P-C4' energy: -73.700
flat angles C4'-P-C4' energy: -74.563
flat angles P-C4'-P energy: -45.266
tors. eta vs tors. theta energy: -63.035
Dist. restrs. and SS energy: 5.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -760.781333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.781333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.269709 (E_RNA)
where:
Base-Base interactions energy: -471.202
where: short stacking energy: -186.237
Base-Backbone interact. energy: 2.546
local terms energy: -293.613609
where:
bonds (distance) C4'-P energy: -55.084
bonds (distance) P-C4' energy: -80.907
flat angles C4'-P-C4' energy: -64.784
flat angles P-C4'-P energy: -38.553
tors. eta vs tors. theta energy: -54.286
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: 1, replica: 4
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1356.293078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.293078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.627235 (E_RNA)
where:
Base-Base interactions energy: -926.524
where: short stacking energy: -368.284
Base-Backbone interact. energy: -0.929
local terms energy: -434.174125
where:
bonds (distance) C4'-P energy: -76.256
bonds (distance) P-C4' energy: -78.565
flat angles C4'-P-C4' energy: -95.312
flat angles P-C4'-P energy: -58.688
tors. eta vs tors. theta energy: -125.353
Dist. restrs. and SS energy: 5.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1230.562327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.562327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.090142 (E_RNA)
where:
Base-Base interactions energy: -847.413
where: short stacking energy: -307.903
Base-Backbone interact. energy: -1.732
local terms energy: -385.945218
where:
bonds (distance) C4'-P energy: -74.516
bonds (distance) P-C4' energy: -74.603
flat angles C4'-P-C4' energy: -87.168
flat angles P-C4'-P energy: -47.598
tors. eta vs tors. theta energy: -102.061
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: 3, replica: 9
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1173.390779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.390779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.296294 (E_RNA)
where:
Base-Base interactions energy: -785.875
where: short stacking energy: -321.074
Base-Backbone interact. energy: 0.719
local terms energy: -394.140535
where:
bonds (distance) C4'-P energy: -75.236
bonds (distance) P-C4' energy: -81.522
flat angles C4'-P-C4' energy: -85.891
flat angles P-C4'-P energy: -49.888
tors. eta vs tors. theta energy: -101.604
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: 4, replica: 2
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1049.100445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.100445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.283348 (E_RNA)
where:
Base-Base interactions energy: -698.775
where: short stacking energy: -286.202
Base-Backbone interact. energy: -1.732
local terms energy: -352.776308
where:
bonds (distance) C4'-P energy: -73.632
bonds (distance) P-C4' energy: -78.687
flat angles C4'-P-C4' energy: -74.365
flat angles P-C4'-P energy: -45.467
tors. eta vs tors. theta energy: -80.625
Dist. restrs. and SS energy: 4.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1102.741012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.741012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.442626 (E_RNA)
where:
Base-Base interactions energy: -736.708
where: short stacking energy: -264.558
Base-Backbone interact. energy: 0.153
local terms energy: -370.887590
where:
bonds (distance) C4'-P energy: -60.608
bonds (distance) P-C4' energy: -76.432
flat angles C4'-P-C4' energy: -85.547
flat angles P-C4'-P energy: -54.941
tors. eta vs tors. theta energy: -93.360
Dist. restrs. and SS energy: 4.702 (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: 6
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -985.554819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.554819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.480816 (E_RNA)
where:
Base-Base interactions energy: -642.826
where: short stacking energy: -283.994
Base-Backbone interact. energy: 0.631
local terms energy: -348.285985
where:
bonds (distance) C4'-P energy: -73.448
bonds (distance) P-C4' energy: -76.843
flat angles C4'-P-C4' energy: -69.185
flat angles P-C4'-P energy: -47.506
tors. eta vs tors. theta energy: -81.303
Dist. restrs. and SS energy: 4.926 (S_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: 286
Temperature: 1.200000
Total energy: -869.316674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.316674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.208673 (E_RNA)
where:
Base-Base interactions energy: -561.031
where: short stacking energy: -226.104
Base-Backbone interact. energy: -1.461
local terms energy: -311.716548
where:
bonds (distance) C4'-P energy: -63.979
bonds (distance) P-C4' energy: -69.046
flat angles C4'-P-C4' energy: -66.483
flat angles P-C4'-P energy: -47.979
tors. eta vs tors. theta energy: -64.229
Dist. restrs. and SS energy: 4.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -881.900252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.900252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.853491 (E_RNA)
where:
Base-Base interactions energy: -569.089
where: short stacking energy: -241.908
Base-Backbone interact. energy: -0.667
local terms energy: -316.097152
where:
bonds (distance) C4'-P energy: -57.636
bonds (distance) P-C4' energy: -55.053
flat angles C4'-P-C4' energy: -72.709
flat angles P-C4'-P energy: -46.318
tors. eta vs tors. theta energy: -84.381
Dist. restrs. and SS energy: 3.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -793.702940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.702940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.570396 (E_RNA)
where:
Base-Base interactions energy: -494.444
where: short stacking energy: -216.336
Base-Backbone interact. energy: -1.516
local terms energy: -303.610333
where:
bonds (distance) C4'-P energy: -64.190
bonds (distance) P-C4' energy: -64.180
flat angles C4'-P-C4' energy: -71.691
flat angles P-C4'-P energy: -37.413
tors. eta vs tors. theta energy: -66.137
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: 10
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -729.675605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.675605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.770975 (E_RNA)
where:
Base-Base interactions energy: -467.888
where: short stacking energy: -191.199
Base-Backbone interact. energy: 0.399
local terms energy: -264.282170
where:
bonds (distance) C4'-P energy: -64.748
bonds (distance) P-C4' energy: -45.154
flat angles C4'-P-C4' energy: -71.331
flat angles P-C4'-P energy: -38.747
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1317.256107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.256107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.154689 (E_RNA)
where:
Base-Base interactions energy: -888.456
where: short stacking energy: -345.885
Base-Backbone interact. energy: -0.326
local terms energy: -433.372492
where:
bonds (distance) C4'-P energy: -79.207
bonds (distance) P-C4' energy: -90.711
flat angles C4'-P-C4' energy: -88.359
flat angles P-C4'-P energy: -49.389
tors. eta vs tors. theta energy: -125.706
Dist. restrs. and SS energy: 4.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1224.946883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.946883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.209542 (E_RNA)
where:
Base-Base interactions energy: -828.222
where: short stacking energy: -310.358
Base-Backbone interact. energy: -4.702
local terms energy: -396.285340
where:
bonds (distance) C4'-P energy: -76.684
bonds (distance) P-C4' energy: -72.855
flat angles C4'-P-C4' energy: -90.462
flat angles P-C4'-P energy: -56.596
tors. eta vs tors. theta energy: -99.688
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: 9
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1185.550192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.550192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.572388 (E_RNA)
where:
Base-Base interactions energy: -804.283
where: short stacking energy: -326.365
Base-Backbone interact. energy: -0.186
local terms energy: -387.103644
where:
bonds (distance) C4'-P energy: -70.601
bonds (distance) P-C4' energy: -78.539
flat angles C4'-P-C4' energy: -79.663
flat angles P-C4'-P energy: -47.916
tors. eta vs tors. theta energy: -110.385
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1163.242240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.242240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.729060 (E_RNA)
where:
Base-Base interactions energy: -782.412
where: short stacking energy: -298.138
Base-Backbone interact. energy: -1.096
local terms energy: -384.221446
where:
bonds (distance) C4'-P energy: -71.626
bonds (distance) P-C4' energy: -83.945
flat angles C4'-P-C4' energy: -74.591
flat angles P-C4'-P energy: -56.479
tors. eta vs tors. theta energy: -97.581
Dist. restrs. and SS energy: 4.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -967.078337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.078337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.779082 (E_RNA)
where:
Base-Base interactions energy: -623.860
where: short stacking energy: -275.279
Base-Backbone interact. energy: 0.376
local terms energy: -349.294911
where:
bonds (distance) C4'-P energy: -77.164
bonds (distance) P-C4' energy: -66.412
flat angles C4'-P-C4' energy: -69.381
flat angles P-C4'-P energy: -49.718
tors. eta vs tors. theta energy: -86.620
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: 6, replica: 6
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -977.645926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.645926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.243664 (E_RNA)
where:
Base-Base interactions energy: -631.005
where: short stacking energy: -274.518
Base-Backbone interact. energy: 7.251
local terms energy: -358.489579
where:
bonds (distance) C4'-P energy: -62.952
bonds (distance) P-C4' energy: -72.770
flat angles C4'-P-C4' energy: -82.517
flat angles P-C4'-P energy: -56.704
tors. eta vs tors. theta energy: -83.546
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: 7, replica: 5
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -880.406381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.406381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.965328 (E_RNA)
where:
Base-Base interactions energy: -569.140
where: short stacking energy: -220.223
Base-Backbone interact. energy: 0.585
local terms energy: -317.409645
where:
bonds (distance) C4'-P energy: -69.011
bonds (distance) P-C4' energy: -74.698
flat angles C4'-P-C4' energy: -65.171
flat angles P-C4'-P energy: -39.206
tors. eta vs tors. theta energy: -69.324
Dist. restrs. and SS energy: 5.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -815.019881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.019881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.664814 (E_RNA)
where:
Base-Base interactions energy: -516.829
where: short stacking energy: -209.788
Base-Backbone interact. energy: 0.678
local terms energy: -304.514706
where:
bonds (distance) C4'-P energy: -68.355
bonds (distance) P-C4' energy: -64.333
flat angles C4'-P-C4' energy: -78.660
flat angles P-C4'-P energy: -37.957
tors. eta vs tors. theta energy: -55.210
Dist. restrs. and SS energy: 5.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -798.253280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.253280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.290836 (E_RNA)
where:
Base-Base interactions energy: -499.388
where: short stacking energy: -202.036
Base-Backbone interact. energy: -0.775
local terms energy: -299.128196
where:
bonds (distance) C4'-P energy: -73.327
bonds (distance) P-C4' energy: -62.486
flat angles C4'-P-C4' energy: -68.398
flat angles P-C4'-P energy: -36.010
tors. eta vs tors. theta energy: -58.906
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: 10, replica: 10
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -684.667551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.667551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.114652 (E_RNA)
where:
Base-Base interactions energy: -448.346
where: short stacking energy: -168.967
Base-Backbone interact. energy: -1.263
local terms energy: -245.505812
where:
bonds (distance) C4'-P energy: -55.262
bonds (distance) P-C4' energy: -60.255
flat angles C4'-P-C4' energy: -58.368
flat angles P-C4'-P energy: -32.890
tors. eta vs tors. theta energy: -38.731
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: 1, replica: 4
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1327.527960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.527960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.997865 (E_RNA)
where:
Base-Base interactions energy: -886.545
where: short stacking energy: -371.718
Base-Backbone interact. energy: -1.990
local terms energy: -442.463372
where:
bonds (distance) C4'-P energy: -80.842
bonds (distance) P-C4' energy: -78.193
flat angles C4'-P-C4' energy: -92.555
flat angles P-C4'-P energy: -65.469
tors. eta vs tors. theta energy: -125.405
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1262.907735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.907735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.203231 (E_RNA)
where:
Base-Base interactions energy: -869.335
where: short stacking energy: -324.145
Base-Backbone interact. energy: -0.744
local terms energy: -398.124729
where:
bonds (distance) C4'-P energy: -83.556
bonds (distance) P-C4' energy: -73.712
flat angles C4'-P-C4' energy: -81.494
flat angles P-C4'-P energy: -53.067
tors. eta vs tors. theta energy: -106.296
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: 3, replica: 9
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1182.889470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.889470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.004121 (E_RNA)
where:
Base-Base interactions energy: -806.571
where: short stacking energy: -330.247
Base-Backbone interact. energy: 3.343
local terms energy: -384.776858
where:
bonds (distance) C4'-P energy: -67.724
bonds (distance) P-C4' energy: -80.341
flat angles C4'-P-C4' energy: -80.537
flat angles P-C4'-P energy: -53.408
tors. eta vs tors. theta energy: -102.766
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: 4, replica: 8
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1144.853475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.853475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.042373 (E_RNA)
where:
Base-Base interactions energy: -781.512
where: short stacking energy: -295.333
Base-Backbone interact. energy: -0.143
local terms energy: -369.388269
where:
bonds (distance) C4'-P energy: -68.215
bonds (distance) P-C4' energy: -75.907
flat angles C4'-P-C4' energy: -65.060
flat angles P-C4'-P energy: -59.599
tors. eta vs tors. theta energy: -100.607
Dist. restrs. and SS energy: 6.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1017.291170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.291170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.376172 (E_RNA)
where:
Base-Base interactions energy: -654.757
where: short stacking energy: -283.516
Base-Backbone interact. energy: -0.783
local terms energy: -365.836269
where:
bonds (distance) C4'-P energy: -80.735
bonds (distance) P-C4' energy: -77.358
flat angles C4'-P-C4' energy: -72.241
flat angles P-C4'-P energy: -43.728
tors. eta vs tors. theta energy: -91.775
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -947.953147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.953147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.581493 (E_RNA)
where:
Base-Base interactions energy: -603.561
where: short stacking energy: -253.341
Base-Backbone interact. energy: -1.861
local terms energy: -348.160104
where:
bonds (distance) C4'-P energy: -81.409
bonds (distance) P-C4' energy: -61.158
flat angles C4'-P-C4' energy: -77.682
flat angles P-C4'-P energy: -48.124
tors. eta vs tors. theta energy: -79.787
Dist. restrs. and SS energy: 5.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -869.762835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.762835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.822309 (E_RNA)
where:
Base-Base interactions energy: -550.338
where: short stacking energy: -237.224
Base-Backbone interact. energy: 0.162
local terms energy: -324.646709
where:
bonds (distance) C4'-P energy: -67.262
bonds (distance) P-C4' energy: -68.627
flat angles C4'-P-C4' energy: -78.847
flat angles P-C4'-P energy: -47.898
tors. eta vs tors. theta energy: -62.012
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: 8, replica: 7
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -827.343012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.343012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.935697 (E_RNA)
where:
Base-Base interactions energy: -512.197
where: short stacking energy: -206.530
Base-Backbone interact. energy: -0.303
local terms energy: -320.435293
where:
bonds (distance) C4'-P energy: -59.919
bonds (distance) P-C4' energy: -75.802
flat angles C4'-P-C4' energy: -69.928
flat angles P-C4'-P energy: -52.161
tors. eta vs tors. theta energy: -62.625
Dist. restrs. and SS energy: 5.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -796.910271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.910271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.320925 (E_RNA)
where:
Base-Base interactions energy: -502.233
where: short stacking energy: -210.304
Base-Backbone interact. energy: 1.416
local terms energy: -302.503901
where:
bonds (distance) C4'-P energy: -67.211
bonds (distance) P-C4' energy: -79.628
flat angles C4'-P-C4' energy: -63.894
flat angles P-C4'-P energy: -35.240
tors. eta vs tors. theta energy: -56.531
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: 10
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -695.548316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.548316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.052588 (E_RNA)
where:
Base-Base interactions energy: -444.109
where: short stacking energy: -182.105
Base-Backbone interact. energy: 0.960
local terms energy: -254.903788
where:
bonds (distance) C4'-P energy: -63.495
bonds (distance) P-C4' energy: -64.489
flat angles C4'-P-C4' energy: -53.644
flat angles P-C4'-P energy: -33.583
tors. eta vs tors. theta energy: -39.694
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: 1, replica: 4
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1332.472911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.472911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.567011 (E_RNA)
where:
Base-Base interactions energy: -928.536
where: short stacking energy: -366.384
Base-Backbone interact. energy: -0.397
local terms energy: -408.634658
where:
bonds (distance) C4'-P energy: -60.640
bonds (distance) P-C4' energy: -70.526
flat angles C4'-P-C4' energy: -91.714
flat angles P-C4'-P energy: -58.164
tors. eta vs tors. theta energy: -127.590
Dist. restrs. and SS energy: 5.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1263.502672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.502672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.368527 (E_RNA)
where:
Base-Base interactions energy: -867.324
where: short stacking energy: -316.785
Base-Backbone interact. energy: -1.962
local terms energy: -397.082048
where:
bonds (distance) C4'-P energy: -73.667
bonds (distance) P-C4' energy: -75.140
flat angles C4'-P-C4' energy: -75.382
flat angles P-C4'-P energy: -58.112
tors. eta vs tors. theta energy: -114.780
Dist. restrs. and SS energy: 2.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1210.904274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.904274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.605448 (E_RNA)
where:
Base-Base interactions energy: -807.701
where: short stacking energy: -332.966
Base-Backbone interact. energy: -1.802
local terms energy: -405.102674
where:
bonds (distance) C4'-P energy: -72.956
bonds (distance) P-C4' energy: -80.661
flat angles C4'-P-C4' energy: -84.689
flat angles P-C4'-P energy: -56.223
tors. eta vs tors. theta energy: -110.574
Dist. restrs. and SS energy: 3.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1154.739521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.739521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.814760 (E_RNA)
where:
Base-Base interactions energy: -769.321
where: short stacking energy: -299.346
Base-Backbone interact. energy: -0.434
local terms energy: -389.059606
where:
bonds (distance) C4'-P energy: -71.540
bonds (distance) P-C4' energy: -74.268
flat angles C4'-P-C4' energy: -79.891
flat angles P-C4'-P energy: -59.606
tors. eta vs tors. theta energy: -103.755
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1022.117847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.117847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.185134 (E_RNA)
where:
Base-Base interactions energy: -654.142
where: short stacking energy: -270.732
Base-Backbone interact. energy: -2.081
local terms energy: -369.961540
where:
bonds (distance) C4'-P energy: -67.630
bonds (distance) P-C4' energy: -76.157
flat angles C4'-P-C4' energy: -87.040
flat angles P-C4'-P energy: -51.470
tors. eta vs tors. theta energy: -87.664
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: 6, replica: 2
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -959.558915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.558915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.867075 (E_RNA)
where:
Base-Base interactions energy: -607.774
where: short stacking energy: -248.795
Base-Backbone interact. energy: 0.226
local terms energy: -355.318339
where:
bonds (distance) C4'-P energy: -61.446
bonds (distance) P-C4' energy: -72.796
flat angles C4'-P-C4' energy: -80.540
flat angles P-C4'-P energy: -63.828
tors. eta vs tors. theta energy: -76.708
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -827.403914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.403914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.758750 (E_RNA)
where:
Base-Base interactions energy: -523.538
where: short stacking energy: -216.994
Base-Backbone interact. energy: -2.024
local terms energy: -305.196281
where:
bonds (distance) C4'-P energy: -64.297
bonds (distance) P-C4' energy: -63.050
flat angles C4'-P-C4' energy: -70.100
flat angles P-C4'-P energy: -56.701
tors. eta vs tors. theta energy: -51.048
Dist. restrs. and SS energy: 3.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -796.481967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.481967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.096873 (E_RNA)
where:
Base-Base interactions energy: -502.100
where: short stacking energy: -210.094
Base-Backbone interact. energy: 0.592
local terms energy: -303.588913
where:
bonds (distance) C4'-P energy: -79.104
bonds (distance) P-C4' energy: -59.741
flat angles C4'-P-C4' energy: -73.165
flat angles P-C4'-P energy: -36.719
tors. eta vs tors. theta energy: -54.860
Dist. restrs. and SS energy: 8.615 (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: 7
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -795.377796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.377796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.181877 (E_RNA)
where:
Base-Base interactions energy: -519.366
where: short stacking energy: -206.484
Base-Backbone interact. energy: -0.487
local terms energy: -281.328423
where:
bonds (distance) C4'-P energy: -48.945
bonds (distance) P-C4' energy: -60.007
flat angles C4'-P-C4' energy: -63.583
flat angles P-C4'-P energy: -43.565
tors. eta vs tors. theta energy: -65.229
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: 10, replica: 10
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -751.062889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.062889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.166461 (E_RNA)
where:
Base-Base interactions energy: -482.564
where: short stacking energy: -187.923
Base-Backbone interact. energy: 2.925
local terms energy: -272.527606
where:
bonds (distance) C4'-P energy: -53.643
bonds (distance) P-C4' energy: -61.604
flat angles C4'-P-C4' energy: -69.104
flat angles P-C4'-P energy: -32.810
tors. eta vs tors. theta energy: -55.367
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1354.623014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.623014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.495971 (E_RNA)
where:
Base-Base interactions energy: -907.964
where: short stacking energy: -375.375
Base-Backbone interact. energy: 1.153
local terms energy: -453.684483
where:
bonds (distance) C4'-P energy: -76.662
bonds (distance) P-C4' energy: -81.182
flat angles C4'-P-C4' energy: -93.978
flat angles P-C4'-P energy: -73.149
tors. eta vs tors. theta energy: -128.714
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: 2, replica: 3
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1276.798538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.798538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.551810 (E_RNA)
where:
Base-Base interactions energy: -882.501
where: short stacking energy: -334.947
Base-Backbone interact. energy: -3.058
local terms energy: -395.992076
where:
bonds (distance) C4'-P energy: -77.180
bonds (distance) P-C4' energy: -78.929
flat angles C4'-P-C4' energy: -84.517
flat angles P-C4'-P energy: -46.117
tors. eta vs tors. theta energy: -109.250
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: 3, replica: 9
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1207.155490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.155490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.378602 (E_RNA)
where:
Base-Base interactions energy: -802.805
where: short stacking energy: -330.836
Base-Backbone interact. energy: -1.615
local terms energy: -406.958450
where:
bonds (distance) C4'-P energy: -77.876
bonds (distance) P-C4' energy: -78.626
flat angles C4'-P-C4' energy: -85.587
flat angles P-C4'-P energy: -61.575
tors. eta vs tors. theta energy: -103.294
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: 4, replica: 8
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1163.078474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.078474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.113617 (E_RNA)
where:
Base-Base interactions energy: -775.246
where: short stacking energy: -289.930
Base-Backbone interact. energy: -2.345
local terms energy: -389.522441
where:
bonds (distance) C4'-P energy: -72.937
bonds (distance) P-C4' energy: -84.820
flat angles C4'-P-C4' energy: -78.908
flat angles P-C4'-P energy: -54.706
tors. eta vs tors. theta energy: -98.151
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: 5, replica: 6
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1015.962598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.962598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.136172 (E_RNA)
where:
Base-Base interactions energy: -685.721
where: short stacking energy: -257.227
Base-Backbone interact. energy: 1.519
local terms energy: -335.933969
where:
bonds (distance) C4'-P energy: -77.490
bonds (distance) P-C4' energy: -75.753
flat angles C4'-P-C4' energy: -66.210
flat angles P-C4'-P energy: -36.939
tors. eta vs tors. theta energy: -79.542
Dist. restrs. and SS energy: 4.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -952.592379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.592379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.930456 (E_RNA)
where:
Base-Base interactions energy: -631.442
where: short stacking energy: -258.785
Base-Backbone interact. energy: -1.156
local terms energy: -324.332572
where:
bonds (distance) C4'-P energy: -55.602
bonds (distance) P-C4' energy: -67.773
flat angles C4'-P-C4' energy: -78.759
flat angles P-C4'-P energy: -47.721
tors. eta vs tors. theta energy: -74.478
Dist. restrs. and SS energy: 4.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -843.522991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.522991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.627944 (E_RNA)
where:
Base-Base interactions energy: -567.685
where: short stacking energy: -209.959
Base-Backbone interact. energy: -1.068
local terms energy: -278.874987
where:
bonds (distance) C4'-P energy: -52.138
bonds (distance) P-C4' energy: -54.915
flat angles C4'-P-C4' energy: -71.634
flat angles P-C4'-P energy: -46.577
tors. eta vs tors. theta energy: -53.610
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -845.551305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.551305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.466537 (E_RNA)
where:
Base-Base interactions energy: -537.514
where: short stacking energy: -229.782
Base-Backbone interact. energy: 4.132
local terms energy: -316.085034
where:
bonds (distance) C4'-P energy: -64.160
bonds (distance) P-C4' energy: -53.501
flat angles C4'-P-C4' energy: -66.331
flat angles P-C4'-P energy: -61.206
tors. eta vs tors. theta energy: -70.887
Dist. restrs. and SS energy: 3.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -838.983020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.983020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.531892 (E_RNA)
where:
Base-Base interactions energy: -532.159
where: short stacking energy: -206.614
Base-Backbone interact. energy: 1.163
local terms energy: -313.536047
where:
bonds (distance) C4'-P energy: -69.634
bonds (distance) P-C4' energy: -60.206
flat angles C4'-P-C4' energy: -79.015
flat angles P-C4'-P energy: -44.533
tors. eta vs tors. theta energy: -60.148
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -754.188163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.188163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.946689 (E_RNA)
where:
Base-Base interactions energy: -488.229
where: short stacking energy: -196.847
Base-Backbone interact. energy: 0.889
local terms energy: -269.606414
where:
bonds (distance) C4'-P energy: -53.986
bonds (distance) P-C4' energy: -66.646
flat angles C4'-P-C4' energy: -72.286
flat angles P-C4'-P energy: -35.014
tors. eta vs tors. theta energy: -41.674
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1333.932448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.932448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.065256 (E_RNA)
where:
Base-Base interactions energy: -894.715
where: short stacking energy: -362.124
Base-Backbone interact. energy: -0.318
local terms energy: -443.031943
where:
bonds (distance) C4'-P energy: -83.890
bonds (distance) P-C4' energy: -81.053
flat angles C4'-P-C4' energy: -88.188
flat angles P-C4'-P energy: -62.239
tors. eta vs tors. theta energy: -127.662
Dist. restrs. and SS energy: 4.133 (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: 3
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1252.138680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.138680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.355110 (E_RNA)
where:
Base-Base interactions energy: -848.975
where: short stacking energy: -319.362
Base-Backbone interact. energy: -0.772
local terms energy: -405.607996
where:
bonds (distance) C4'-P energy: -67.622
bonds (distance) P-C4' energy: -77.736
flat angles C4'-P-C4' energy: -88.665
flat angles P-C4'-P energy: -63.096
tors. eta vs tors. theta energy: -108.489
Dist. restrs. and SS energy: 3.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1190.694164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.694164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.740911 (E_RNA)
where:
Base-Base interactions energy: -807.330
where: short stacking energy: -321.192
Base-Backbone interact. energy: -1.713
local terms energy: -385.698277
where:
bonds (distance) C4'-P energy: -70.260
bonds (distance) P-C4' energy: -83.195
flat angles C4'-P-C4' energy: -76.275
flat angles P-C4'-P energy: -57.516
tors. eta vs tors. theta energy: -98.452
Dist. restrs. and SS energy: 4.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1142.420444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.420444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.180915 (E_RNA)
where:
Base-Base interactions energy: -764.284
where: short stacking energy: -305.513
Base-Backbone interact. energy: 0.886
local terms energy: -383.783773
where:
bonds (distance) C4'-P energy: -81.727
bonds (distance) P-C4' energy: -68.477
flat angles C4'-P-C4' energy: -81.395
flat angles P-C4'-P energy: -51.444
tors. eta vs tors. theta energy: -100.741
Dist. restrs. and SS energy: 4.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1044.517294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.517294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.767597 (E_RNA)
where:
Base-Base interactions energy: -683.404
where: short stacking energy: -281.539
Base-Backbone interact. energy: -0.920
local terms energy: -364.443691
where:
bonds (distance) C4'-P energy: -70.364
bonds (distance) P-C4' energy: -80.704
flat angles C4'-P-C4' energy: -70.989
flat angles P-C4'-P energy: -52.209
tors. eta vs tors. theta energy: -90.178
Dist. restrs. and SS energy: 4.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -927.601572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.601572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.822830 (E_RNA)
where:
Base-Base interactions energy: -596.911
where: short stacking energy: -255.956
Base-Backbone interact. energy: 1.361
local terms energy: -337.273126
where:
bonds (distance) C4'-P energy: -62.674
bonds (distance) P-C4' energy: -73.042
flat angles C4'-P-C4' energy: -76.065
flat angles P-C4'-P energy: -47.043
tors. eta vs tors. theta energy: -78.449
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: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -860.504038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.504038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.780236 (E_RNA)
where:
Base-Base interactions energy: -547.933
where: short stacking energy: -224.082
Base-Backbone interact. energy: -0.411
local terms energy: -315.436262
where:
bonds (distance) C4'-P energy: -63.782
bonds (distance) P-C4' energy: -76.339
flat angles C4'-P-C4' energy: -73.558
flat angles P-C4'-P energy: -39.274
tors. eta vs tors. theta energy: -62.484
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: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -830.787309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.354203 (E_RNA)
where:
Base-Base interactions energy: -525.989
where: short stacking energy: -203.161
Base-Backbone interact. energy: -2.708
local terms energy: -309.657545
where:
bonds (distance) C4'-P energy: -73.043
bonds (distance) P-C4' energy: -69.134
flat angles C4'-P-C4' energy: -71.012
flat angles P-C4'-P energy: -32.689
tors. eta vs tors. theta energy: -63.781
Dist. restrs. and SS energy: 7.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -769.400710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.400710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.896316 (E_RNA)
where:
Base-Base interactions energy: -486.007
where: short stacking energy: -206.575
Base-Backbone interact. energy: 1.715
local terms energy: -291.603675
where:
bonds (distance) C4'-P energy: -66.850
bonds (distance) P-C4' energy: -72.775
flat angles C4'-P-C4' energy: -70.471
flat angles P-C4'-P energy: -35.740
tors. eta vs tors. theta energy: -45.767
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -751.300305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.300305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.065133 (E_RNA)
where:
Base-Base interactions energy: -490.603
where: short stacking energy: -201.651
Base-Backbone interact. energy: 1.876
local terms energy: -268.338664
where:
bonds (distance) C4'-P energy: -57.295
bonds (distance) P-C4' energy: -57.812
flat angles C4'-P-C4' energy: -58.934
flat angles P-C4'-P energy: -37.979
tors. eta vs tors. theta energy: -56.319
Dist. restrs. and SS energy: 5.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1334.516433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.516433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.720989 (E_RNA)
where:
Base-Base interactions energy: -909.725
where: short stacking energy: -376.789
Base-Backbone interact. energy: 0.329
local terms energy: -430.325326
where:
bonds (distance) C4'-P energy: -74.785
bonds (distance) P-C4' energy: -72.415
flat angles C4'-P-C4' energy: -94.617
flat angles P-C4'-P energy: -63.852
tors. eta vs tors. theta energy: -124.657
Dist. restrs. and SS energy: 5.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1261.330376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.330376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.752742 (E_RNA)
where:
Base-Base interactions energy: -862.333
where: short stacking energy: -316.492
Base-Backbone interact. energy: 0.258
local terms energy: -403.678176
where:
bonds (distance) C4'-P energy: -78.171
bonds (distance) P-C4' energy: -74.172
flat angles C4'-P-C4' energy: -84.546
flat angles P-C4'-P energy: -59.322
tors. eta vs tors. theta energy: -107.467
Dist. restrs. and SS energy: 4.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1211.481098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.481098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.979744 (E_RNA)
where:
Base-Base interactions energy: -805.883
where: short stacking energy: -328.325
Base-Backbone interact. energy: 4.505
local terms energy: -414.601703
where:
bonds (distance) C4'-P energy: -73.670
bonds (distance) P-C4' energy: -84.948
flat angles C4'-P-C4' energy: -89.649
flat angles P-C4'-P energy: -62.540
tors. eta vs tors. theta energy: -103.795
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1119.697166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.697166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.799434 (E_RNA)
where:
Base-Base interactions energy: -748.061
where: short stacking energy: -295.713
Base-Backbone interact. energy: 1.913
local terms energy: -378.651715
where:
bonds (distance) C4'-P energy: -64.090
bonds (distance) P-C4' energy: -76.754
flat angles C4'-P-C4' energy: -85.877
flat angles P-C4'-P energy: -52.622
tors. eta vs tors. theta energy: -99.309
Dist. restrs. and SS energy: 5.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -980.030513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.030513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.771069 (E_RNA)
where:
Base-Base interactions energy: -655.131
where: short stacking energy: -280.963
Base-Backbone interact. energy: -1.216
local terms energy: -328.423671
where:
bonds (distance) C4'-P energy: -47.478
bonds (distance) P-C4' energy: -75.263
flat angles C4'-P-C4' energy: -82.226
flat angles P-C4'-P energy: -41.402
tors. eta vs tors. theta energy: -82.055
Dist. restrs. and SS energy: 4.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -992.896301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.896301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.079369 (E_RNA)
where:
Base-Base interactions energy: -666.029
where: short stacking energy: -264.935
Base-Backbone interact. energy: -0.199
local terms energy: -330.851949
where:
bonds (distance) C4'-P energy: -62.958
bonds (distance) P-C4' energy: -61.528
flat angles C4'-P-C4' energy: -69.704
flat angles P-C4'-P energy: -52.942
tors. eta vs tors. theta energy: -83.720
Dist. restrs. and SS energy: 4.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -845.381916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.381916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.281917 (E_RNA)
where:
Base-Base interactions energy: -537.340
where: short stacking energy: -227.330
Base-Backbone interact. energy: 1.727
local terms energy: -313.668960
where:
bonds (distance) C4'-P energy: -69.075
bonds (distance) P-C4' energy: -65.993
flat angles C4'-P-C4' energy: -65.346
flat angles P-C4'-P energy: -48.171
tors. eta vs tors. theta energy: -65.084
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: 8, replica: 7
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -797.038396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.038396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.854631 (E_RNA)
where:
Base-Base interactions energy: -522.094
where: short stacking energy: -210.124
Base-Backbone interact. energy: 0.583
local terms energy: -280.343593
where:
bonds (distance) C4'-P energy: -47.072
bonds (distance) P-C4' energy: -60.114
flat angles C4'-P-C4' energy: -63.808
flat angles P-C4'-P energy: -48.951
tors. eta vs tors. theta energy: -60.399
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: 9, replica: 10
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -782.382888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.382888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.091657 (E_RNA)
where:
Base-Base interactions energy: -463.972
where: short stacking energy: -180.577
Base-Backbone interact. energy: -0.769
local terms energy: -325.350708
where:
bonds (distance) C4'-P energy: -79.246
bonds (distance) P-C4' energy: -71.259
flat angles C4'-P-C4' energy: -65.830
flat angles P-C4'-P energy: -47.173
tors. eta vs tors. theta energy: -61.843
Dist. restrs. and SS energy: 7.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -763.253855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.253855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.559189 (E_RNA)
where:
Base-Base interactions energy: -471.195
where: short stacking energy: -167.874
Base-Backbone interact. energy: 0.433
local terms energy: -296.797767
where:
bonds (distance) C4'-P energy: -71.443
bonds (distance) P-C4' energy: -74.224
flat angles C4'-P-C4' energy: -63.607
flat angles P-C4'-P energy: -41.227
tors. eta vs tors. theta energy: -46.296
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: 1, replica: 4
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1341.560457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.560457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.756298 (E_RNA)
where:
Base-Base interactions energy: -912.868
where: short stacking energy: -366.240
Base-Backbone interact. energy: 4.894
local terms energy: -438.781613
where:
bonds (distance) C4'-P energy: -80.346
bonds (distance) P-C4' energy: -81.632
flat angles C4'-P-C4' energy: -85.031
flat angles P-C4'-P energy: -63.232
tors. eta vs tors. theta energy: -128.541
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1294.224006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.224006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.502305 (E_RNA)
where:
Base-Base interactions energy: -879.585
where: short stacking energy: -356.398
Base-Backbone interact. energy: -1.816
local terms energy: -417.101733
where:
bonds (distance) C4'-P energy: -90.721
bonds (distance) P-C4' energy: -75.080
flat angles C4'-P-C4' energy: -75.620
flat angles P-C4'-P energy: -60.101
tors. eta vs tors. theta energy: -115.581
Dist. restrs. and SS energy: 4.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1164.148653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.148653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.570888 (E_RNA)
where:
Base-Base interactions energy: -791.592
where: short stacking energy: -316.730
Base-Backbone interact. energy: 2.175
local terms energy: -380.154561
where:
bonds (distance) C4'-P energy: -71.065
bonds (distance) P-C4' energy: -73.569
flat angles C4'-P-C4' energy: -84.748
flat angles P-C4'-P energy: -59.476
tors. eta vs tors. theta energy: -91.296
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: 4, replica: 8
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1140.846962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.846962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.879585 (E_RNA)
where:
Base-Base interactions energy: -752.595
where: short stacking energy: -305.422
Base-Backbone interact. energy: 0.265
local terms energy: -393.550027
where:
bonds (distance) C4'-P energy: -68.147
bonds (distance) P-C4' energy: -73.685
flat angles C4'-P-C4' energy: -86.779
flat angles P-C4'-P energy: -59.380
tors. eta vs tors. theta energy: -105.559
Dist. restrs. and SS energy: 5.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -997.392631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.392631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.159002 (E_RNA)
where:
Base-Base interactions energy: -652.526
where: short stacking energy: -268.439
Base-Backbone interact. energy: 1.277
local terms energy: -349.909783
where:
bonds (distance) C4'-P energy: -63.238
bonds (distance) P-C4' energy: -70.154
flat angles C4'-P-C4' energy: -74.401
flat angles P-C4'-P energy: -55.868
tors. eta vs tors. theta energy: -86.249
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: 6, replica: 6
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -919.382728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.382728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.057810 (E_RNA)
where:
Base-Base interactions energy: -582.284
where: short stacking energy: -254.471
Base-Backbone interact. energy: -0.695
local terms energy: -342.078570
where:
bonds (distance) C4'-P energy: -67.648
bonds (distance) P-C4' energy: -78.705
flat angles C4'-P-C4' energy: -78.230
flat angles P-C4'-P energy: -48.922
tors. eta vs tors. theta energy: -68.574
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: 7, replica: 1
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -863.616236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.616236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.684910 (E_RNA)
where:
Base-Base interactions energy: -544.630
where: short stacking energy: -233.183
Base-Backbone interact. energy: 0.369
local terms energy: -322.423750
where:
bonds (distance) C4'-P energy: -71.810
bonds (distance) P-C4' energy: -68.951
flat angles C4'-P-C4' energy: -76.802
flat angles P-C4'-P energy: -41.832
tors. eta vs tors. theta energy: -63.029
Dist. restrs. and SS energy: 3.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -862.771769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.771769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.561461 (E_RNA)
where:
Base-Base interactions energy: -550.205
where: short stacking energy: -213.475
Base-Backbone interact. energy: 0.321
local terms energy: -314.677444
where:
bonds (distance) C4'-P energy: -74.279
bonds (distance) P-C4' energy: -54.983
flat angles C4'-P-C4' energy: -68.943
flat angles P-C4'-P energy: -45.896
tors. eta vs tors. theta energy: -70.576
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: 9, replica: 7
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -778.545917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.545917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.547352 (E_RNA)
where:
Base-Base interactions energy: -492.860
where: short stacking energy: -200.378
Base-Backbone interact. energy: -0.099
local terms energy: -291.588891
where:
bonds (distance) C4'-P energy: -62.719
bonds (distance) P-C4' energy: -74.681
flat angles C4'-P-C4' energy: -54.075
flat angles P-C4'-P energy: -44.112
tors. eta vs tors. theta energy: -56.003
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: 10, replica: 5
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -769.731455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.731455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.828969 (E_RNA)
where:
Base-Base interactions energy: -472.870
where: short stacking energy: -177.180
Base-Backbone interact. energy: -1.052
local terms energy: -301.907250
where:
bonds (distance) C4'-P energy: -69.200
bonds (distance) P-C4' energy: -71.371
flat angles C4'-P-C4' energy: -63.903
flat angles P-C4'-P energy: -41.538
tors. eta vs tors. theta energy: -55.896
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: 1, replica: 4
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1333.105765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.105765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.601999 (E_RNA)
where:
Base-Base interactions energy: -911.009
where: short stacking energy: -372.467
Base-Backbone interact. energy: -2.764
local terms energy: -422.829871
where:
bonds (distance) C4'-P energy: -73.716
bonds (distance) P-C4' energy: -82.452
flat angles C4'-P-C4' energy: -82.896
flat angles P-C4'-P energy: -64.784
tors. eta vs tors. theta energy: -118.982
Dist. restrs. and SS energy: 3.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1282.945840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.945840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.904951 (E_RNA)
where:
Base-Base interactions energy: -879.436
where: short stacking energy: -332.723
Base-Backbone interact. energy: -0.218
local terms energy: -407.250766
where:
bonds (distance) C4'-P energy: -83.633
bonds (distance) P-C4' energy: -76.012
flat angles C4'-P-C4' energy: -84.010
flat angles P-C4'-P energy: -54.914
tors. eta vs tors. theta energy: -108.683
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: 3, replica: 9
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1185.264174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.264174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.833702 (E_RNA)
where:
Base-Base interactions energy: -778.587
where: short stacking energy: -326.143
Base-Backbone interact. energy: 1.838
local terms energy: -413.084942
where:
bonds (distance) C4'-P energy: -65.497
bonds (distance) P-C4' energy: -83.370
flat angles C4'-P-C4' energy: -91.493
flat angles P-C4'-P energy: -64.442
tors. eta vs tors. theta energy: -108.282
Dist. restrs. and SS energy: 4.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1161.767798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.767798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.692586 (E_RNA)
where:
Base-Base interactions energy: -792.495
where: short stacking energy: -316.587
Base-Backbone interact. energy: -0.078
local terms energy: -374.119911
where:
bonds (distance) C4'-P energy: -75.582
bonds (distance) P-C4' energy: -67.518
flat angles C4'-P-C4' energy: -73.152
flat angles P-C4'-P energy: -52.304
tors. eta vs tors. theta energy: -105.563
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: 5, replica: 2
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -995.759106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.245458 (E_RNA)
where:
Base-Base interactions energy: -647.541
where: short stacking energy: -264.513
Base-Backbone interact. energy: -0.590
local terms energy: -352.114288
where:
bonds (distance) C4'-P energy: -76.292
bonds (distance) P-C4' energy: -68.790
flat angles C4'-P-C4' energy: -70.492
flat angles P-C4'-P energy: -53.151
tors. eta vs tors. theta energy: -83.389
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -980.658844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.658844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.902473 (E_RNA)
where:
Base-Base interactions energy: -638.691
where: short stacking energy: -268.805
Base-Backbone interact. energy: -0.227
local terms energy: -345.984208
where:
bonds (distance) C4'-P energy: -71.084
bonds (distance) P-C4' energy: -67.760
flat angles C4'-P-C4' energy: -73.308
flat angles P-C4'-P energy: -51.639
tors. eta vs tors. theta energy: -82.194
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: 7, replica: 10
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -846.130052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.130052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.313457 (E_RNA)
where:
Base-Base interactions energy: -540.851
where: short stacking energy: -224.823
Base-Backbone interact. energy: 1.083
local terms energy: -308.546117
where:
bonds (distance) C4'-P energy: -69.041
bonds (distance) P-C4' energy: -60.451
flat angles C4'-P-C4' energy: -68.078
flat angles P-C4'-P energy: -48.657
tors. eta vs tors. theta energy: -62.320
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -824.028004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.028004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.652426 (E_RNA)
where:
Base-Base interactions energy: -540.447
where: short stacking energy: -222.566
Base-Backbone interact. energy: 3.396
local terms energy: -296.601407
where:
bonds (distance) C4'-P energy: -70.351
bonds (distance) P-C4' energy: -64.768
flat angles C4'-P-C4' energy: -59.963
flat angles P-C4'-P energy: -32.846
tors. eta vs tors. theta energy: -68.673
Dist. restrs. and SS energy: 9.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -826.875164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.875164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.076215 (E_RNA)
where:
Base-Base interactions energy: -536.621
where: short stacking energy: -207.626
Base-Backbone interact. energy: 2.434
local terms energy: -296.889353
where:
bonds (distance) C4'-P energy: -66.666
bonds (distance) P-C4' energy: -65.331
flat angles C4'-P-C4' energy: -56.790
flat angles P-C4'-P energy: -52.490
tors. eta vs tors. theta energy: -55.611
Dist. restrs. and SS energy: 4.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -722.379817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.379817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.176614 (E_RNA)
where:
Base-Base interactions energy: -478.233
where: short stacking energy: -196.671
Base-Backbone interact. energy: 1.096
local terms energy: -251.040449
where:
bonds (distance) C4'-P energy: -60.679
bonds (distance) P-C4' energy: -60.746
flat angles C4'-P-C4' energy: -44.162
flat angles P-C4'-P energy: -37.371
tors. eta vs tors. theta energy: -48.083
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1339.593802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.593802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.165214 (E_RNA)
where:
Base-Base interactions energy: -922.749
where: short stacking energy: -352.700
Base-Backbone interact. energy: -0.440
local terms energy: -420.976150
where:
bonds (distance) C4'-P energy: -73.568
bonds (distance) P-C4' energy: -84.935
flat angles C4'-P-C4' energy: -86.012
flat angles P-C4'-P energy: -61.966
tors. eta vs tors. theta energy: -114.495
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: 2, replica: 3
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1265.452665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.452665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.189754 (E_RNA)
where:
Base-Base interactions energy: -846.531
where: short stacking energy: -326.245
Base-Backbone interact. energy: -0.448
local terms energy: -423.210946
where:
bonds (distance) C4'-P energy: -83.955
bonds (distance) P-C4' energy: -78.305
flat angles C4'-P-C4' energy: -88.495
flat angles P-C4'-P energy: -57.267
tors. eta vs tors. theta energy: -115.189
Dist. restrs. and SS energy: 4.737 (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: 9
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1209.364297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.364297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.835464 (E_RNA)
where:
Base-Base interactions energy: -809.297
where: short stacking energy: -320.460
Base-Backbone interact. energy: -1.347
local terms energy: -403.191681
where:
bonds (distance) C4'-P energy: -74.476
bonds (distance) P-C4' energy: -79.107
flat angles C4'-P-C4' energy: -80.271
flat angles P-C4'-P energy: -56.814
tors. eta vs tors. theta energy: -112.524
Dist. restrs. and SS energy: 4.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1142.286100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.286100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.960513 (E_RNA)
where:
Base-Base interactions energy: -774.029
where: short stacking energy: -315.314
Base-Backbone interact. energy: -2.432
local terms energy: -371.499910
where:
bonds (distance) C4'-P energy: -64.383
bonds (distance) P-C4' energy: -69.063
flat angles C4'-P-C4' energy: -79.663
flat angles P-C4'-P energy: -55.507
tors. eta vs tors. theta energy: -102.884
Dist. restrs. and SS energy: 5.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -994.920427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.920427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.113092 (E_RNA)
where:
Base-Base interactions energy: -639.437
where: short stacking energy: -259.292
Base-Backbone interact. energy: -1.380
local terms energy: -358.296090
where:
bonds (distance) C4'-P energy: -76.586
bonds (distance) P-C4' energy: -75.460
flat angles C4'-P-C4' energy: -81.403
flat angles P-C4'-P energy: -55.587
tors. eta vs tors. theta energy: -69.259
Dist. restrs. and SS energy: 4.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -933.723562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.723562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.894719 (E_RNA)
where:
Base-Base interactions energy: -605.589
where: short stacking energy: -270.971
Base-Backbone interact. energy: 1.253
local terms energy: -334.558334
where:
bonds (distance) C4'-P energy: -62.165
bonds (distance) P-C4' energy: -69.432
flat angles C4'-P-C4' energy: -80.406
flat angles P-C4'-P energy: -45.377
tors. eta vs tors. theta energy: -77.178
Dist. restrs. and SS energy: 5.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -874.219337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.219337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.112877 (E_RNA)
where:
Base-Base interactions energy: -558.365
where: short stacking energy: -219.148
Base-Backbone interact. energy: -2.531
local terms energy: -314.217381
where:
bonds (distance) C4'-P energy: -63.722
bonds (distance) P-C4' energy: -65.834
flat angles C4'-P-C4' energy: -73.172
flat angles P-C4'-P energy: -49.024
tors. eta vs tors. theta energy: -62.466
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -816.704243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.704243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.121134 (E_RNA)
where:
Base-Base interactions energy: -508.698
where: short stacking energy: -201.811
Base-Backbone interact. energy: -1.487
local terms energy: -310.936435
where:
bonds (distance) C4'-P energy: -58.220
bonds (distance) P-C4' energy: -76.334
flat angles C4'-P-C4' energy: -70.625
flat angles P-C4'-P energy: -39.736
tors. eta vs tors. theta energy: -66.021
Dist. restrs. and SS energy: 4.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -810.817955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.817955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.563361 (E_RNA)
where:
Base-Base interactions energy: -486.835
where: short stacking energy: -197.299
Base-Backbone interact. energy: -0.795
local terms energy: -329.932728
where:
bonds (distance) C4'-P energy: -63.046
bonds (distance) P-C4' energy: -88.033
flat angles C4'-P-C4' energy: -70.101
flat angles P-C4'-P energy: -49.089
tors. eta vs tors. theta energy: -59.663
Dist. restrs. and SS energy: 6.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -768.136645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.136645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.401841 (E_RNA)
where:
Base-Base interactions energy: -493.686
where: short stacking energy: -199.985
Base-Backbone interact. energy: -1.258
local terms energy: -280.457855
where:
bonds (distance) C4'-P energy: -47.511
bonds (distance) P-C4' energy: -73.177
flat angles C4'-P-C4' energy: -63.201
flat angles P-C4'-P energy: -37.607
tors. eta vs tors. theta energy: -58.961
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: 1, replica: 4
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1325.196909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.196909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.140223 (E_RNA)
where:
Base-Base interactions energy: -894.147
where: short stacking energy: -353.347
Base-Backbone interact. energy: 1.374
local terms energy: -437.367714
where:
bonds (distance) C4'-P energy: -71.102
bonds (distance) P-C4' energy: -86.104
flat angles C4'-P-C4' energy: -92.477
flat angles P-C4'-P energy: -64.531
tors. eta vs tors. theta energy: -123.154
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: 2, replica: 3
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1254.433587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.433587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.095195 (E_RNA)
where:
Base-Base interactions energy: -857.424
where: short stacking energy: -313.520
Base-Backbone interact. energy: -0.799
local terms energy: -399.872711
where:
bonds (distance) C4'-P energy: -74.840
bonds (distance) P-C4' energy: -74.116
flat angles C4'-P-C4' energy: -82.071
flat angles P-C4'-P energy: -50.003
tors. eta vs tors. theta energy: -118.843
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1207.324628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.324628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.000253 (E_RNA)
where:
Base-Base interactions energy: -789.659
where: short stacking energy: -342.180
Base-Backbone interact. energy: 0.855
local terms energy: -423.196151
where:
bonds (distance) C4'-P energy: -88.387
bonds (distance) P-C4' energy: -79.586
flat angles C4'-P-C4' energy: -78.838
flat angles P-C4'-P energy: -60.597
tors. eta vs tors. theta energy: -115.788
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: 4, replica: 8
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1095.798400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.798400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.214803 (E_RNA)
where:
Base-Base interactions energy: -711.566
where: short stacking energy: -269.690
Base-Backbone interact. energy: -0.984
local terms energy: -388.665084
where:
bonds (distance) C4'-P energy: -69.431
bonds (distance) P-C4' energy: -80.677
flat angles C4'-P-C4' energy: -84.085
flat angles P-C4'-P energy: -61.010
tors. eta vs tors. theta energy: -93.462
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -947.044267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.044267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.491345 (E_RNA)
where:
Base-Base interactions energy: -606.757
where: short stacking energy: -243.348
Base-Backbone interact. energy: -0.573
local terms energy: -344.160870
where:
bonds (distance) C4'-P energy: -75.063
bonds (distance) P-C4' energy: -67.238
flat angles C4'-P-C4' energy: -79.798
flat angles P-C4'-P energy: -54.990
tors. eta vs tors. theta energy: -67.072
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -900.044899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.044899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.926706 (E_RNA)
where:
Base-Base interactions energy: -580.231
where: short stacking energy: -252.299
Base-Backbone interact. energy: -0.603
local terms energy: -324.092946
where:
bonds (distance) C4'-P energy: -66.307
bonds (distance) P-C4' energy: -76.784
flat angles C4'-P-C4' energy: -74.905
flat angles P-C4'-P energy: -44.106
tors. eta vs tors. theta energy: -61.990
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: 7, replica: 10
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -917.330143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.330143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.987903 (E_RNA)
where:
Base-Base interactions energy: -618.088
where: short stacking energy: -235.849
Base-Backbone interact. energy: -1.999
local terms energy: -298.900965
where:
bonds (distance) C4'-P energy: -59.561
bonds (distance) P-C4' energy: -68.673
flat angles C4'-P-C4' energy: -71.668
flat angles P-C4'-P energy: -36.271
tors. eta vs tors. theta energy: -62.728
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: 8, replica: 5
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -795.456662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.456662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.641149 (E_RNA)
where:
Base-Base interactions energy: -478.948
where: short stacking energy: -195.822
Base-Backbone interact. energy: 0.657
local terms energy: -321.350379
where:
bonds (distance) C4'-P energy: -50.625
bonds (distance) P-C4' energy: -80.133
flat angles C4'-P-C4' energy: -85.586
flat angles P-C4'-P energy: -51.399
tors. eta vs tors. theta energy: -53.607
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: 1
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -818.461621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.461621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.842630 (E_RNA)
where:
Base-Base interactions energy: -506.594
where: short stacking energy: -197.552
Base-Backbone interact. energy: -0.297
local terms energy: -315.952209
where:
bonds (distance) C4'-P energy: -66.349
bonds (distance) P-C4' energy: -70.899
flat angles C4'-P-C4' energy: -68.584
flat angles P-C4'-P energy: -55.016
tors. eta vs tors. theta energy: -55.105
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -705.380843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.380843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.808944 (E_RNA)
where:
Base-Base interactions energy: -431.828
where: short stacking energy: -179.449
Base-Backbone interact. energy: 3.973
local terms energy: -286.953558
where:
bonds (distance) C4'-P energy: -63.141
bonds (distance) P-C4' energy: -78.956
flat angles C4'-P-C4' energy: -61.857
flat angles P-C4'-P energy: -30.122
tors. eta vs tors. theta energy: -52.878
Dist. restrs. and SS energy: 9.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1343.414458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.414458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.746829 (E_RNA)
where:
Base-Base interactions energy: -911.761
where: short stacking energy: -359.300
Base-Backbone interact. energy: -1.220
local terms energy: -434.765894
where:
bonds (distance) C4'-P energy: -84.379
bonds (distance) P-C4' energy: -71.667
flat angles C4'-P-C4' energy: -92.694
flat angles P-C4'-P energy: -60.206
tors. eta vs tors. theta energy: -125.819
Dist. restrs. and SS energy: 4.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1269.629773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.629773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.226080 (E_RNA)
where:
Base-Base interactions energy: -878.529
where: short stacking energy: -329.256
Base-Backbone interact. energy: -1.251
local terms energy: -393.445960
where:
bonds (distance) C4'-P energy: -62.065
bonds (distance) P-C4' energy: -72.078
flat angles C4'-P-C4' energy: -90.383
flat angles P-C4'-P energy: -58.525
tors. eta vs tors. theta energy: -110.394
Dist. restrs. and SS energy: 3.596 (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: 9
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1174.595446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.595446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.955063 (E_RNA)
where:
Base-Base interactions energy: -778.043
where: short stacking energy: -316.223
Base-Backbone interact. energy: -1.257
local terms energy: -399.655510
where:
bonds (distance) C4'-P energy: -77.529
bonds (distance) P-C4' energy: -73.559
flat angles C4'-P-C4' energy: -87.521
flat angles P-C4'-P energy: -50.047
tors. eta vs tors. theta energy: -111.000
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1087.976693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.976693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.751614 (E_RNA)
where:
Base-Base interactions energy: -726.956
where: short stacking energy: -279.467
Base-Backbone interact. energy: -2.217
local terms energy: -363.578302
where:
bonds (distance) C4'-P energy: -73.558
bonds (distance) P-C4' energy: -78.117
flat angles C4'-P-C4' energy: -71.728
flat angles P-C4'-P energy: -48.790
tors. eta vs tors. theta energy: -91.386
Dist. restrs. and SS energy: 4.775 (S_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: 297
Temperature: 1.100000
Total energy: -1011.542057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.542057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.429174 (E_RNA)
where:
Base-Base interactions energy: -652.774
where: short stacking energy: -299.168
Base-Backbone interact. energy: -2.659
local terms energy: -360.996379
where:
bonds (distance) C4'-P energy: -71.477
bonds (distance) P-C4' energy: -67.067
flat angles C4'-P-C4' energy: -75.583
flat angles P-C4'-P energy: -52.519
tors. eta vs tors. theta energy: -94.351
Dist. restrs. and SS energy: 4.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -930.995251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.995251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.036556 (E_RNA)
where:
Base-Base interactions energy: -603.155
where: short stacking energy: -225.515
Base-Backbone interact. energy: -3.573
local terms energy: -328.308253
where:
bonds (distance) C4'-P energy: -70.674
bonds (distance) P-C4' energy: -78.243
flat angles C4'-P-C4' energy: -66.747
flat angles P-C4'-P energy: -50.221
tors. eta vs tors. theta energy: -62.423
Dist. restrs. and SS energy: 4.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -849.381720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.381720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.773041 (E_RNA)
where:
Base-Base interactions energy: -524.895
where: short stacking energy: -211.080
Base-Backbone interact. energy: -0.203
local terms energy: -327.675950
where:
bonds (distance) C4'-P energy: -73.853
bonds (distance) P-C4' energy: -65.619
flat angles C4'-P-C4' energy: -76.691
flat angles P-C4'-P energy: -54.000
tors. eta vs tors. theta energy: -57.512
Dist. restrs. and SS energy: 3.391 (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: 297
Temperature: 1.250000
Total energy: -866.326732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.326732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.609294 (E_RNA)
where:
Base-Base interactions energy: -566.567
where: short stacking energy: -211.586
Base-Backbone interact. energy: -0.778
local terms energy: -304.263857
where:
bonds (distance) C4'-P energy: -64.859
bonds (distance) P-C4' energy: -74.410
flat angles C4'-P-C4' energy: -71.661
flat angles P-C4'-P energy: -40.105
tors. eta vs tors. theta energy: -53.230
Dist. restrs. and SS energy: 5.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -781.355162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.355162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.052066 (E_RNA)
where:
Base-Base interactions energy: -513.620
where: short stacking energy: -202.052
Base-Backbone interact. energy: 2.464
local terms energy: -274.896127
where:
bonds (distance) C4'-P energy: -69.498
bonds (distance) P-C4' energy: -52.959
flat angles C4'-P-C4' energy: -66.196
flat angles P-C4'-P energy: -32.809
tors. eta vs tors. theta energy: -53.434
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: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -761.092034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.092034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.731238 (E_RNA)
where:
Base-Base interactions energy: -478.185
where: short stacking energy: -193.092
Base-Backbone interact. energy: -0.388
local terms energy: -291.158381
where:
bonds (distance) C4'-P energy: -71.131
bonds (distance) P-C4' energy: -77.324
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -32.724
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 8.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1347.210789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.210789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.087600 (E_RNA)
where:
Base-Base interactions energy: -922.039
where: short stacking energy: -350.486
Base-Backbone interact. energy: -0.518
local terms energy: -428.530242
where:
bonds (distance) C4'-P energy: -76.198
bonds (distance) P-C4' energy: -82.051
flat angles C4'-P-C4' energy: -81.161
flat angles P-C4'-P energy: -63.995
tors. eta vs tors. theta energy: -125.126
Dist. restrs. and SS energy: 3.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1281.678740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.678740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.343413 (E_RNA)
where:
Base-Base interactions energy: -892.838
where: short stacking energy: -333.996
Base-Backbone interact. energy: -2.339
local terms energy: -391.166694
where:
bonds (distance) C4'-P energy: -62.142
bonds (distance) P-C4' energy: -74.734
flat angles C4'-P-C4' energy: -92.018
flat angles P-C4'-P energy: -55.098
tors. eta vs tors. theta energy: -107.174
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1192.360787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.360787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.362147 (E_RNA)
where:
Base-Base interactions energy: -781.248
where: short stacking energy: -321.571
Base-Backbone interact. energy: -2.248
local terms energy: -412.866195
where:
bonds (distance) C4'-P energy: -77.630
bonds (distance) P-C4' energy: -74.011
flat angles C4'-P-C4' energy: -87.161
flat angles P-C4'-P energy: -61.392
tors. eta vs tors. theta energy: -112.673
Dist. restrs. and SS energy: 4.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1089.263524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.263524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.681155 (E_RNA)
where:
Base-Base interactions energy: -724.446
where: short stacking energy: -280.133
Base-Backbone interact. energy: -1.730
local terms energy: -366.504746
where:
bonds (distance) C4'-P energy: -72.187
bonds (distance) P-C4' energy: -76.568
flat angles C4'-P-C4' energy: -76.883
flat angles P-C4'-P energy: -49.634
tors. eta vs tors. theta energy: -91.232
Dist. restrs. and SS energy: 3.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -992.954864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.954864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.173228 (E_RNA)
where:
Base-Base interactions energy: -635.051
where: short stacking energy: -267.294
Base-Backbone interact. energy: -1.350
local terms energy: -360.771858
where:
bonds (distance) C4'-P energy: -73.667
bonds (distance) P-C4' energy: -78.316
flat angles C4'-P-C4' energy: -73.396
flat angles P-C4'-P energy: -50.003
tors. eta vs tors. theta energy: -85.389
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -926.223970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.223970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.384011 (E_RNA)
where:
Base-Base interactions energy: -595.638
where: short stacking energy: -250.611
Base-Backbone interact. energy: 2.288
local terms energy: -337.034067
where:
bonds (distance) C4'-P energy: -68.669
bonds (distance) P-C4' energy: -74.855
flat angles C4'-P-C4' energy: -75.932
flat angles P-C4'-P energy: -44.938
tors. eta vs tors. theta energy: -72.640
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: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -845.723201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.723201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.608779 (E_RNA)
where:
Base-Base interactions energy: -566.438
where: short stacking energy: -220.540
Base-Backbone interact. energy: 1.548
local terms energy: -285.718399
where:
bonds (distance) C4'-P energy: -61.362
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -56.115
flat angles P-C4'-P energy: -44.397
tors. eta vs tors. theta energy: -63.286
Dist. restrs. and SS energy: 4.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -801.969643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.969643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.977982 (E_RNA)
where:
Base-Base interactions energy: -505.176
where: short stacking energy: -208.648
Base-Backbone interact. energy: 1.765
local terms energy: -300.567479
where:
bonds (distance) C4'-P energy: -73.659
bonds (distance) P-C4' energy: -65.858
flat angles C4'-P-C4' energy: -71.677
flat angles P-C4'-P energy: -42.783
tors. eta vs tors. theta energy: -46.590
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: 9, replica: 5
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -752.217063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.217063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.294277 (E_RNA)
where:
Base-Base interactions energy: -504.910
where: short stacking energy: -206.055
Base-Backbone interact. energy: 0.956
local terms energy: -255.340631
where:
bonds (distance) C4'-P energy: -49.267
bonds (distance) P-C4' energy: -56.965
flat angles C4'-P-C4' energy: -53.894
flat angles P-C4'-P energy: -35.456
tors. eta vs tors. theta energy: -59.759
Dist. restrs. and SS energy: 7.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -749.969972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.969972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.979670 (E_RNA)
where:
Base-Base interactions energy: -459.921
where: short stacking energy: -186.682
Base-Backbone interact. energy: -1.915
local terms energy: -297.143431
where:
bonds (distance) C4'-P energy: -63.747
bonds (distance) P-C4' energy: -63.574
flat angles C4'-P-C4' energy: -68.195
flat angles P-C4'-P energy: -49.178
tors. eta vs tors. theta energy: -52.449
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: 1, replica: 4
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1343.291996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.291996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.206181 (E_RNA)
where:
Base-Base interactions energy: -912.034
where: short stacking energy: -368.329
Base-Backbone interact. energy: -0.485
local terms energy: -434.687155
where:
bonds (distance) C4'-P energy: -81.791
bonds (distance) P-C4' energy: -75.830
flat angles C4'-P-C4' energy: -90.467
flat angles P-C4'-P energy: -61.166
tors. eta vs tors. theta energy: -125.434
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: 2, replica: 3
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1268.539783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.539783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.696572 (E_RNA)
where:
Base-Base interactions energy: -869.166
where: short stacking energy: -336.444
Base-Backbone interact. energy: -0.819
local terms energy: -402.712197
where:
bonds (distance) C4'-P energy: -74.317
bonds (distance) P-C4' energy: -79.712
flat angles C4'-P-C4' energy: -82.326
flat angles P-C4'-P energy: -53.380
tors. eta vs tors. theta energy: -112.977
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1186.590819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.590819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.171696 (E_RNA)
where:
Base-Base interactions energy: -778.180
where: short stacking energy: -332.068
Base-Backbone interact. energy: -0.932
local terms energy: -412.059997
where:
bonds (distance) C4'-P energy: -81.402
bonds (distance) P-C4' energy: -75.389
flat angles C4'-P-C4' energy: -87.302
flat angles P-C4'-P energy: -60.231
tors. eta vs tors. theta energy: -107.736
Dist. restrs. and SS energy: 4.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1114.804354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.804354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.841727 (E_RNA)
where:
Base-Base interactions energy: -737.603
where: short stacking energy: -308.819
Base-Backbone interact. energy: -2.347
local terms energy: -379.891537
where:
bonds (distance) C4'-P energy: -73.754
bonds (distance) P-C4' energy: -79.727
flat angles C4'-P-C4' energy: -83.386
flat angles P-C4'-P energy: -44.549
tors. eta vs tors. theta energy: -98.475
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -989.565754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.565754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.475918 (E_RNA)
where:
Base-Base interactions energy: -659.964
where: short stacking energy: -286.485
Base-Backbone interact. energy: -1.535
local terms energy: -331.976940
where:
bonds (distance) C4'-P energy: -54.653
bonds (distance) P-C4' energy: -64.893
flat angles C4'-P-C4' energy: -69.951
flat angles P-C4'-P energy: -48.458
tors. eta vs tors. theta energy: -94.022
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: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -946.011140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.011140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.110896 (E_RNA)
where:
Base-Base interactions energy: -591.210
where: short stacking energy: -243.298
Base-Backbone interact. energy: -0.874
local terms energy: -358.027219
where:
bonds (distance) C4'-P energy: -84.312
bonds (distance) P-C4' energy: -71.494
flat angles C4'-P-C4' energy: -82.961
flat angles P-C4'-P energy: -41.989
tors. eta vs tors. theta energy: -77.273
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -868.114375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.114375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.295161 (E_RNA)
where:
Base-Base interactions energy: -567.409
where: short stacking energy: -232.145
Base-Backbone interact. energy: -1.995
local terms energy: -302.890719
where:
bonds (distance) C4'-P energy: -78.801
bonds (distance) P-C4' energy: -63.361
flat angles C4'-P-C4' energy: -53.975
flat angles P-C4'-P energy: -53.607
tors. eta vs tors. theta energy: -53.147
Dist. restrs. and SS energy: 4.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -857.420995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.420995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.325118 (E_RNA)
where:
Base-Base interactions energy: -535.160
where: short stacking energy: -219.885
Base-Backbone interact. energy: 1.102
local terms energy: -328.267131
where:
bonds (distance) C4'-P energy: -65.988
bonds (distance) P-C4' energy: -72.199
flat angles C4'-P-C4' energy: -79.026
flat angles P-C4'-P energy: -44.901
tors. eta vs tors. theta energy: -66.153
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: 9, replica: 10
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -774.316953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.316953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.665004 (E_RNA)
where:
Base-Base interactions energy: -490.661
where: short stacking energy: -198.233
Base-Backbone interact. energy: 1.565
local terms energy: -289.569056
where:
bonds (distance) C4'-P energy: -52.434
bonds (distance) P-C4' energy: -60.773
flat angles C4'-P-C4' energy: -57.333
flat angles P-C4'-P energy: -52.691
tors. eta vs tors. theta energy: -66.338
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -713.283843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.283843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.172668 (E_RNA)
where:
Base-Base interactions energy: -438.769
where: short stacking energy: -170.307
Base-Backbone interact. energy: -0.695
local terms energy: -282.708454
where:
bonds (distance) C4'-P energy: -56.956
bonds (distance) P-C4' energy: -83.782
flat angles C4'-P-C4' energy: -45.001
flat angles P-C4'-P energy: -47.386
tors. eta vs tors. theta energy: -49.583
Dist. restrs. and SS energy: 8.889 (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: 4
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1353.076223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.076223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.838939 (E_RNA)
where:
Base-Base interactions energy: -915.786
where: short stacking energy: -372.217
Base-Backbone interact. energy: -0.492
local terms energy: -440.560130
where:
bonds (distance) C4'-P energy: -80.818
bonds (distance) P-C4' energy: -72.774
flat angles C4'-P-C4' energy: -98.500
flat angles P-C4'-P energy: -58.263
tors. eta vs tors. theta energy: -130.206
Dist. restrs. and SS energy: 3.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1260.945524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.945524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.131498 (E_RNA)
where:
Base-Base interactions energy: -864.960
where: short stacking energy: -349.936
Base-Backbone interact. energy: 3.270
local terms energy: -404.441139
where:
bonds (distance) C4'-P energy: -72.805
bonds (distance) P-C4' energy: -84.903
flat angles C4'-P-C4' energy: -76.070
flat angles P-C4'-P energy: -65.079
tors. eta vs tors. theta energy: -105.585
Dist. restrs. and SS energy: 5.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1208.996484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.996484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.994387 (E_RNA)
where:
Base-Base interactions energy: -806.734
where: short stacking energy: -319.625
Base-Backbone interact. energy: 2.996
local terms energy: -408.256269
where:
bonds (distance) C4'-P energy: -80.745
bonds (distance) P-C4' energy: -87.107
flat angles C4'-P-C4' energy: -80.613
flat angles P-C4'-P energy: -52.393
tors. eta vs tors. theta energy: -107.398
Dist. restrs. and SS energy: 2.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1135.467725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.467725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.349675 (E_RNA)
where:
Base-Base interactions energy: -780.764
where: short stacking energy: -314.051
Base-Backbone interact. energy: -1.844
local terms energy: -356.741868
where:
bonds (distance) C4'-P energy: -72.681
bonds (distance) P-C4' energy: -60.234
flat angles C4'-P-C4' energy: -72.532
flat angles P-C4'-P energy: -54.223
tors. eta vs tors. theta energy: -97.073
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: 5, replica: 2
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -991.945422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.945422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.893599 (E_RNA)
where:
Base-Base interactions energy: -624.115
where: short stacking energy: -262.353
Base-Backbone interact. energy: -1.231
local terms energy: -369.547358
where:
bonds (distance) C4'-P energy: -71.495
bonds (distance) P-C4' energy: -82.670
flat angles C4'-P-C4' energy: -78.286
flat angles P-C4'-P energy: -55.482
tors. eta vs tors. theta energy: -81.614
Dist. restrs. and SS energy: 2.948 (S_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: 300
Temperature: 1.150000
Total energy: -958.014446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.014446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.845653 (E_RNA)
where:
Base-Base interactions energy: -596.780
where: short stacking energy: -241.346
Base-Backbone interact. energy: -1.807
local terms energy: -363.258493
where:
bonds (distance) C4'-P energy: -72.524
bonds (distance) P-C4' energy: -74.015
flat angles C4'-P-C4' energy: -77.102
flat angles P-C4'-P energy: -63.926
tors. eta vs tors. theta energy: -75.692
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -866.776916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.776916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.076363 (E_RNA)
where:
Base-Base interactions energy: -554.128
where: short stacking energy: -227.199
Base-Backbone interact. energy: 2.236
local terms energy: -318.184491
where:
bonds (distance) C4'-P energy: -65.024
bonds (distance) P-C4' energy: -58.534
flat angles C4'-P-C4' energy: -70.209
flat angles P-C4'-P energy: -49.922
tors. eta vs tors. theta energy: -74.495
Dist. restrs. and SS energy: 3.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -824.669501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.669501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.809177 (E_RNA)
where:
Base-Base interactions energy: -539.009
where: short stacking energy: -216.369
Base-Backbone interact. energy: 1.169
local terms energy: -291.969378
where:
bonds (distance) C4'-P energy: -54.568
bonds (distance) P-C4' energy: -65.480
flat angles C4'-P-C4' energy: -58.768
flat angles P-C4'-P energy: -50.591
tors. eta vs tors. theta energy: -62.563
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: 10
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -798.903611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.903611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.460185 (E_RNA)
where:
Base-Base interactions energy: -532.806
where: short stacking energy: -206.934
Base-Backbone interact. energy: 0.684
local terms energy: -271.338046
where:
bonds (distance) C4'-P energy: -47.657
bonds (distance) P-C4' energy: -67.461
flat angles C4'-P-C4' energy: -55.879
flat angles P-C4'-P energy: -52.083
tors. eta vs tors. theta energy: -48.259
Dist. restrs. and SS energy: 4.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -659.310516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.310516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.515071 (E_RNA)
where:
Base-Base interactions energy: -433.023
where: short stacking energy: -173.814
Base-Backbone interact. energy: -0.054
local terms energy: -236.437280
where:
bonds (distance) C4'-P energy: -50.244
bonds (distance) P-C4' energy: -55.380
flat angles C4'-P-C4' energy: -64.790
flat angles P-C4'-P energy: -32.271
tors. eta vs tors. theta energy: -33.752
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: 1, replica: 4
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1344.238047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.238047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.619373 (E_RNA)
where:
Base-Base interactions energy: -914.340
where: short stacking energy: -378.289
Base-Backbone interact. energy: 0.415
local terms energy: -433.693549
where:
bonds (distance) C4'-P energy: -86.650
bonds (distance) P-C4' energy: -68.855
flat angles C4'-P-C4' energy: -89.136
flat angles P-C4'-P energy: -61.669
tors. eta vs tors. theta energy: -127.383
Dist. restrs. and SS energy: 3.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1279.829507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.829507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.191423 (E_RNA)
where:
Base-Base interactions energy: -877.355
where: short stacking energy: -342.215
Base-Backbone interact. energy: -1.932
local terms energy: -404.904180
where:
bonds (distance) C4'-P energy: -86.117
bonds (distance) P-C4' energy: -71.497
flat angles C4'-P-C4' energy: -87.954
flat angles P-C4'-P energy: -54.612
tors. eta vs tors. theta energy: -104.724
Dist. restrs. and SS energy: 4.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1194.239102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.239102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.217584 (E_RNA)
where:
Base-Base interactions energy: -818.032
where: short stacking energy: -347.281
Base-Backbone interact. energy: -1.687
local terms energy: -379.498350
where:
bonds (distance) C4'-P energy: -68.701
bonds (distance) P-C4' energy: -59.632
flat angles C4'-P-C4' energy: -76.793
flat angles P-C4'-P energy: -64.123
tors. eta vs tors. theta energy: -110.249
Dist. restrs. and SS energy: 4.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1122.072882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.072882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.294709 (E_RNA)
where:
Base-Base interactions energy: -738.162
where: short stacking energy: -301.928
Base-Backbone interact. energy: -2.525
local terms energy: -385.607366
where:
bonds (distance) C4'-P energy: -72.709
bonds (distance) P-C4' energy: -78.033
flat angles C4'-P-C4' energy: -83.633
flat angles P-C4'-P energy: -49.935
tors. eta vs tors. theta energy: -101.298
Dist. restrs. and SS energy: 4.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -980.459311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.459311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.726779 (E_RNA)
where:
Base-Base interactions energy: -635.055
where: short stacking energy: -236.419
Base-Backbone interact. energy: -0.520
local terms energy: -351.151602
where:
bonds (distance) C4'-P energy: -76.933
bonds (distance) P-C4' energy: -72.080
flat angles C4'-P-C4' energy: -78.828
flat angles P-C4'-P energy: -49.682
tors. eta vs tors. theta energy: -73.629
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -940.295577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.295577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.300371 (E_RNA)
where:
Base-Base interactions energy: -614.794
where: short stacking energy: -261.278
Base-Backbone interact. energy: 1.193
local terms energy: -331.699493
where:
bonds (distance) C4'-P energy: -73.168
bonds (distance) P-C4' energy: -68.181
flat angles C4'-P-C4' energy: -77.138
flat angles P-C4'-P energy: -43.976
tors. eta vs tors. theta energy: -69.237
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -885.020406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.020406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.660051 (E_RNA)
where:
Base-Base interactions energy: -571.415
where: short stacking energy: -236.999
Base-Backbone interact. energy: 0.360
local terms energy: -317.604292
where:
bonds (distance) C4'-P energy: -69.277
bonds (distance) P-C4' energy: -68.348
flat angles C4'-P-C4' energy: -77.479
flat angles P-C4'-P energy: -39.926
tors. eta vs tors. theta energy: -62.574
Dist. restrs. and SS energy: 3.640 (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: 10
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -819.469060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.469060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.811632 (E_RNA)
where:
Base-Base interactions energy: -531.856
where: short stacking energy: -194.410
Base-Backbone interact. energy: -1.641
local terms energy: -292.314552
where:
bonds (distance) C4'-P energy: -54.551
bonds (distance) P-C4' energy: -75.998
flat angles C4'-P-C4' energy: -72.339
flat angles P-C4'-P energy: -42.667
tors. eta vs tors. theta energy: -46.759
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: 9, replica: 5
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -774.488362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.488362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.374213 (E_RNA)
where:
Base-Base interactions energy: -491.277
where: short stacking energy: -196.372
Base-Backbone interact. energy: -0.124
local terms energy: -288.973190
where:
bonds (distance) C4'-P energy: -66.607
bonds (distance) P-C4' energy: -72.887
flat angles C4'-P-C4' energy: -52.857
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -58.594
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: 10, replica: 7
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -694.905930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.905930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.751818 (E_RNA)
where:
Base-Base interactions energy: -433.512
where: short stacking energy: -190.372
Base-Backbone interact. energy: -0.593
local terms energy: -270.646675
where:
bonds (distance) C4'-P energy: -53.329
bonds (distance) P-C4' energy: -64.417
flat angles C4'-P-C4' energy: -67.732
flat angles P-C4'-P energy: -39.491
tors. eta vs tors. theta energy: -45.677
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: 1, replica: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1303.935847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.935847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.091767 (E_RNA)
where:
Base-Base interactions energy: -900.844
where: short stacking energy: -336.100
Base-Backbone interact. energy: -3.153
local terms energy: -403.094913
where:
bonds (distance) C4'-P energy: -67.822
bonds (distance) P-C4' energy: -88.291
flat angles C4'-P-C4' energy: -88.800
flat angles P-C4'-P energy: -51.503
tors. eta vs tors. theta energy: -106.679
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: 2, replica: 4
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1313.642474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.642474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.301805 (E_RNA)
where:
Base-Base interactions energy: -904.664
where: short stacking energy: -349.513
Base-Backbone interact. energy: 0.568
local terms energy: -413.205474
where:
bonds (distance) C4'-P energy: -77.347
bonds (distance) P-C4' energy: -75.203
flat angles C4'-P-C4' energy: -83.201
flat angles P-C4'-P energy: -60.571
tors. eta vs tors. theta energy: -116.884
Dist. restrs. and SS energy: 3.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1174.202354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.202354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.374956 (E_RNA)
where:
Base-Base interactions energy: -765.195
where: short stacking energy: -316.166
Base-Backbone interact. energy: 2.584
local terms energy: -415.763563
where:
bonds (distance) C4'-P energy: -67.914
bonds (distance) P-C4' energy: -81.474
flat angles C4'-P-C4' energy: -91.441
flat angles P-C4'-P energy: -67.589
tors. eta vs tors. theta energy: -107.344
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: 4, replica: 8
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1154.514097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.514097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.276407 (E_RNA)
where:
Base-Base interactions energy: -772.637
where: short stacking energy: -301.801
Base-Backbone interact. energy: -1.286
local terms energy: -385.353219
where:
bonds (distance) C4'-P energy: -71.808
bonds (distance) P-C4' energy: -68.822
flat angles C4'-P-C4' energy: -85.981
flat angles P-C4'-P energy: -53.912
tors. eta vs tors. theta energy: -104.831
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: 5, replica: 6
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1004.075998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.075998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.584592 (E_RNA)
where:
Base-Base interactions energy: -653.021
where: short stacking energy: -258.328
Base-Backbone interact. energy: -2.094
local terms energy: -353.469978
where:
bonds (distance) C4'-P energy: -66.775
bonds (distance) P-C4' energy: -76.883
flat angles C4'-P-C4' energy: -80.892
flat angles P-C4'-P energy: -56.595
tors. eta vs tors. theta energy: -72.325
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: 6, replica: 2
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -941.903342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.903342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.338373 (E_RNA)
where:
Base-Base interactions energy: -629.214
where: short stacking energy: -248.322
Base-Backbone interact. energy: -2.971
local terms energy: -315.152960
where:
bonds (distance) C4'-P energy: -68.428
bonds (distance) P-C4' energy: -70.913
flat angles C4'-P-C4' energy: -65.640
flat angles P-C4'-P energy: -34.246
tors. eta vs tors. theta energy: -75.925
Dist. restrs. and SS energy: 5.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -847.845946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.845946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.282780 (E_RNA)
where:
Base-Base interactions energy: -529.089
where: short stacking energy: -217.878
Base-Backbone interact. energy: -1.151
local terms energy: -324.042488
where:
bonds (distance) C4'-P energy: -84.189
bonds (distance) P-C4' energy: -62.181
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -49.217
tors. eta vs tors. theta energy: -63.471
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: 8, replica: 10
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -800.251279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.251279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.486582 (E_RNA)
where:
Base-Base interactions energy: -521.140
where: short stacking energy: -207.843
Base-Backbone interact. energy: -0.622
local terms energy: -285.725024
where:
bonds (distance) C4'-P energy: -66.713
bonds (distance) P-C4' energy: -75.640
flat angles C4'-P-C4' energy: -61.193
flat angles P-C4'-P energy: -27.932
tors. eta vs tors. theta energy: -54.247
Dist. restrs. and SS energy: 7.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -813.462706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.462706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.478331 (E_RNA)
where:
Base-Base interactions energy: -514.831
where: short stacking energy: -211.768
Base-Backbone interact. energy: -0.005
local terms energy: -303.641680
where:
bonds (distance) C4'-P energy: -65.733
bonds (distance) P-C4' energy: -71.429
flat angles C4'-P-C4' energy: -64.540
flat angles P-C4'-P energy: -44.152
tors. eta vs tors. theta energy: -57.787
Dist. restrs. and SS energy: 5.016 (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: 7
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -693.132966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.132966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.954313 (E_RNA)
where:
Base-Base interactions energy: -440.633
where: short stacking energy: -166.616
Base-Backbone interact. energy: -1.721
local terms energy: -263.599818
where:
bonds (distance) C4'-P energy: -45.240
bonds (distance) P-C4' energy: -56.329
flat angles C4'-P-C4' energy: -77.609
flat angles P-C4'-P energy: -37.239
tors. eta vs tors. theta energy: -47.182
Dist. restrs. and SS energy: 12.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1305.771979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.771979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.442532 (E_RNA)
where:
Base-Base interactions energy: -902.816
where: short stacking energy: -322.908
Base-Backbone interact. energy: -4.894
local terms energy: -403.732583
where:
bonds (distance) C4'-P energy: -78.478
bonds (distance) P-C4' energy: -69.525
flat angles C4'-P-C4' energy: -81.703
flat angles P-C4'-P energy: -54.781
tors. eta vs tors. theta energy: -119.245
Dist. restrs. and SS energy: 5.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1329.404486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.404486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.955926 (E_RNA)
where:
Base-Base interactions energy: -917.194
where: short stacking energy: -370.619
Base-Backbone interact. energy: 3.203
local terms energy: -419.964853
where:
bonds (distance) C4'-P energy: -78.673
bonds (distance) P-C4' energy: -69.999
flat angles C4'-P-C4' energy: -83.810
flat angles P-C4'-P energy: -61.554
tors. eta vs tors. theta energy: -125.928
Dist. restrs. and SS energy: 4.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1194.454800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.454800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.459261 (E_RNA)
where:
Base-Base interactions energy: -801.698
where: short stacking energy: -323.575
Base-Backbone interact. energy: 0.403
local terms energy: -398.164928
where:
bonds (distance) C4'-P energy: -80.238
bonds (distance) P-C4' energy: -75.281
flat angles C4'-P-C4' energy: -85.700
flat angles P-C4'-P energy: -44.872
tors. eta vs tors. theta energy: -112.074
Dist. restrs. and SS energy: 5.004 (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: 8
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1120.158787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.158787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.832206 (E_RNA)
where:
Base-Base interactions energy: -741.637
where: short stacking energy: -292.893
Base-Backbone interact. energy: 0.594
local terms energy: -383.788902
where:
bonds (distance) C4'-P energy: -63.679
bonds (distance) P-C4' energy: -75.978
flat angles C4'-P-C4' energy: -88.230
flat angles P-C4'-P energy: -51.433
tors. eta vs tors. theta energy: -104.470
Dist. restrs. and SS energy: 4.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -988.156571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.156571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.227900 (E_RNA)
where:
Base-Base interactions energy: -644.535
where: short stacking energy: -269.050
Base-Backbone interact. energy: -0.906
local terms energy: -346.786340
where:
bonds (distance) C4'-P energy: -63.906
bonds (distance) P-C4' energy: -79.158
flat angles C4'-P-C4' energy: -80.386
flat angles P-C4'-P energy: -50.954
tors. eta vs tors. theta energy: -72.383
Dist. restrs. and SS energy: 4.071 (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: 2
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -983.041648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.041648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.050169 (E_RNA)
where:
Base-Base interactions energy: -624.144
where: short stacking energy: -246.229
Base-Backbone interact. energy: -0.846
local terms energy: -363.059944
where:
bonds (distance) C4'-P energy: -81.918
bonds (distance) P-C4' energy: -77.918
flat angles C4'-P-C4' energy: -74.437
flat angles P-C4'-P energy: -44.088
tors. eta vs tors. theta energy: -84.700
Dist. restrs. and SS energy: 5.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -851.859085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.859085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.536062 (E_RNA)
where:
Base-Base interactions energy: -558.496
where: short stacking energy: -233.989
Base-Backbone interact. energy: -0.788
local terms energy: -298.252282
where:
bonds (distance) C4'-P energy: -41.155
bonds (distance) P-C4' energy: -66.417
flat angles C4'-P-C4' energy: -70.634
flat angles P-C4'-P energy: -53.681
tors. eta vs tors. theta energy: -66.366
Dist. restrs. and SS energy: 5.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -831.833655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.833655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.907058 (E_RNA)
where:
Base-Base interactions energy: -537.409
where: short stacking energy: -221.295
Base-Backbone interact. energy: -0.337
local terms energy: -298.160460
where:
bonds (distance) C4'-P energy: -56.771
bonds (distance) P-C4' energy: -67.288
flat angles C4'-P-C4' energy: -74.295
flat angles P-C4'-P energy: -39.845
tors. eta vs tors. theta energy: -59.960
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: 9, replica: 5
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -791.443202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.443202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.892006 (E_RNA)
where:
Base-Base interactions energy: -501.155
where: short stacking energy: -196.411
Base-Backbone interact. energy: -1.370
local terms energy: -294.367229
where:
bonds (distance) C4'-P energy: -54.430
bonds (distance) P-C4' energy: -66.083
flat angles C4'-P-C4' energy: -71.997
flat angles P-C4'-P energy: -44.963
tors. eta vs tors. theta energy: -56.894
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: 10, replica: 7
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -695.401957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.401957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.242398 (E_RNA)
where:
Base-Base interactions energy: -452.557
where: short stacking energy: -188.979
Base-Backbone interact. energy: -2.165
local terms energy: -246.519861
where:
bonds (distance) C4'-P energy: -55.684
bonds (distance) P-C4' energy: -63.367
flat angles C4'-P-C4' energy: -45.859
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -54.172
Dist. restrs. and SS energy: 5.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1338.520362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.520362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.975101 (E_RNA)
where:
Base-Base interactions energy: -899.075
where: short stacking energy: -351.198
Base-Backbone interact. energy: -0.833
local terms energy: -442.067098
where:
bonds (distance) C4'-P energy: -82.338
bonds (distance) P-C4' energy: -75.814
flat angles C4'-P-C4' energy: -97.612
flat angles P-C4'-P energy: -61.722
tors. eta vs tors. theta energy: -124.580
Dist. restrs. and SS energy: 3.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1262.053830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.053830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.476285 (E_RNA)
where:
Base-Base interactions energy: -871.934
where: short stacking energy: -339.282
Base-Backbone interact. energy: -1.648
local terms energy: -392.893776
where:
bonds (distance) C4'-P energy: -76.460
bonds (distance) P-C4' energy: -69.228
flat angles C4'-P-C4' energy: -85.736
flat angles P-C4'-P energy: -55.304
tors. eta vs tors. theta energy: -106.166
Dist. restrs. and SS energy: 4.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1180.203241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.203241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.721135 (E_RNA)
where:
Base-Base interactions energy: -795.316
where: short stacking energy: -321.831
Base-Backbone interact. energy: -0.228
local terms energy: -388.177341
where:
bonds (distance) C4'-P energy: -72.492
bonds (distance) P-C4' energy: -61.011
flat angles C4'-P-C4' energy: -86.942
flat angles P-C4'-P energy: -58.484
tors. eta vs tors. theta energy: -109.249
Dist. restrs. and SS energy: 3.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1126.448345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.448345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.506316 (E_RNA)
where:
Base-Base interactions energy: -771.165
where: short stacking energy: -287.293
Base-Backbone interact. energy: 1.190
local terms energy: -360.531590
where:
bonds (distance) C4'-P energy: -64.566
bonds (distance) P-C4' energy: -68.428
flat angles C4'-P-C4' energy: -86.545
flat angles P-C4'-P energy: -47.802
tors. eta vs tors. theta energy: -93.191
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: 5, replica: 6
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -980.362341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.362341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.057968 (E_RNA)
where:
Base-Base interactions energy: -641.223
where: short stacking energy: -275.224
Base-Backbone interact. energy: -0.534
local terms energy: -343.301150
where:
bonds (distance) C4'-P energy: -65.407
bonds (distance) P-C4' energy: -59.654
flat angles C4'-P-C4' energy: -77.432
flat angles P-C4'-P energy: -57.877
tors. eta vs tors. theta energy: -82.931
Dist. restrs. and SS energy: 4.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -996.516932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.516932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.459158 (E_RNA)
where:
Base-Base interactions energy: -671.312
where: short stacking energy: -276.412
Base-Backbone interact. energy: -0.289
local terms energy: -328.858076
where:
bonds (distance) C4'-P energy: -59.407
bonds (distance) P-C4' energy: -67.591
flat angles C4'-P-C4' energy: -77.883
flat angles P-C4'-P energy: -35.764
tors. eta vs tors. theta energy: -88.213
Dist. restrs. and SS energy: 3.942 (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: 1
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -918.231777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.231777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.368074 (E_RNA)
where:
Base-Base interactions energy: -596.473
where: short stacking energy: -243.833
Base-Backbone interact. energy: 0.433
local terms energy: -330.328545
where:
bonds (distance) C4'-P energy: -71.529
bonds (distance) P-C4' energy: -71.982
flat angles C4'-P-C4' energy: -72.995
flat angles P-C4'-P energy: -48.246
tors. eta vs tors. theta energy: -65.576
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: 8, replica: 10
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -843.817281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.817281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.061263 (E_RNA)
where:
Base-Base interactions energy: -529.964
where: short stacking energy: -205.651
Base-Backbone interact. energy: -3.314
local terms energy: -314.783118
where:
bonds (distance) C4'-P energy: -70.451
bonds (distance) P-C4' energy: -75.804
flat angles C4'-P-C4' energy: -67.084
flat angles P-C4'-P energy: -38.945
tors. eta vs tors. theta energy: -62.500
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: 9, replica: 5
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -793.450111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.450111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.937838 (E_RNA)
where:
Base-Base interactions energy: -513.147
where: short stacking energy: -207.130
Base-Backbone interact. energy: 0.703
local terms energy: -286.493654
where:
bonds (distance) C4'-P energy: -75.899
bonds (distance) P-C4' energy: -40.712
flat angles C4'-P-C4' energy: -67.814
flat angles P-C4'-P energy: -42.791
tors. eta vs tors. theta energy: -59.278
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: 10, replica: 7
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -714.772239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.772239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.466753 (E_RNA)
where:
Base-Base interactions energy: -458.936
where: short stacking energy: -183.301
Base-Backbone interact. energy: 2.326
local terms energy: -271.856040
where:
bonds (distance) C4'-P energy: -53.042
bonds (distance) P-C4' energy: -61.443
flat angles C4'-P-C4' energy: -57.607
flat angles P-C4'-P energy: -49.759
tors. eta vs tors. theta energy: -50.005
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: 1, replica: 4
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1355.151299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.151299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.294153 (E_RNA)
where:
Base-Base interactions energy: -932.265
where: short stacking energy: -371.155
Base-Backbone interact. energy: 3.366
local terms energy: -432.394559
where:
bonds (distance) C4'-P energy: -80.425
bonds (distance) P-C4' energy: -79.020
flat angles C4'-P-C4' energy: -94.549
flat angles P-C4'-P energy: -54.186
tors. eta vs tors. theta energy: -124.214
Dist. restrs. and SS energy: 6.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1267.239049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.239049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.520820 (E_RNA)
where:
Base-Base interactions energy: -865.914
where: short stacking energy: -332.031
Base-Backbone interact. energy: -4.055
local terms energy: -401.551609
where:
bonds (distance) C4'-P energy: -85.750
bonds (distance) P-C4' energy: -62.500
flat angles C4'-P-C4' energy: -92.137
flat angles P-C4'-P energy: -53.683
tors. eta vs tors. theta energy: -107.481
Dist. restrs. and SS energy: 4.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1203.683298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.683298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.321144 (E_RNA)
where:
Base-Base interactions energy: -821.552
where: short stacking energy: -328.632
Base-Backbone interact. energy: -0.350
local terms energy: -386.418791
where:
bonds (distance) C4'-P energy: -62.689
bonds (distance) P-C4' energy: -69.898
flat angles C4'-P-C4' energy: -79.150
flat angles P-C4'-P energy: -59.600
tors. eta vs tors. theta energy: -115.082
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: 4, replica: 8
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1115.572384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.572384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.792988 (E_RNA)
where:
Base-Base interactions energy: -739.709
where: short stacking energy: -299.163
Base-Backbone interact. energy: 1.207
local terms energy: -381.291075
where:
bonds (distance) C4'-P energy: -72.292
bonds (distance) P-C4' energy: -73.795
flat angles C4'-P-C4' energy: -84.159
flat angles P-C4'-P energy: -53.533
tors. eta vs tors. theta energy: -97.511
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -972.887979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.887979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.555394 (E_RNA)
where:
Base-Base interactions energy: -626.303
where: short stacking energy: -266.200
Base-Backbone interact. energy: -1.045
local terms energy: -349.207128
where:
bonds (distance) C4'-P energy: -74.026
bonds (distance) P-C4' energy: -66.593
flat angles C4'-P-C4' energy: -74.002
flat angles P-C4'-P energy: -51.894
tors. eta vs tors. theta energy: -82.692
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: 6, replica: 2
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -953.859450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.859450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.688208 (E_RNA)
where:
Base-Base interactions energy: -608.679
where: short stacking energy: -240.467
Base-Backbone interact. energy: 1.797
local terms energy: -350.805452
where:
bonds (distance) C4'-P energy: -69.565
bonds (distance) P-C4' energy: -77.000
flat angles C4'-P-C4' energy: -80.039
flat angles P-C4'-P energy: -56.126
tors. eta vs tors. theta energy: -68.076
Dist. restrs. and SS energy: 3.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -874.837373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.837373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.633613 (E_RNA)
where:
Base-Base interactions energy: -555.652
where: short stacking energy: -238.139
Base-Backbone interact. energy: 0.835
local terms energy: -325.816274
where:
bonds (distance) C4'-P energy: -70.522
bonds (distance) P-C4' energy: -70.805
flat angles C4'-P-C4' energy: -74.067
flat angles P-C4'-P energy: -43.311
tors. eta vs tors. theta energy: -67.112
Dist. restrs. and SS energy: 5.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -834.397510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.397510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.511665 (E_RNA)
where:
Base-Base interactions energy: -536.070
where: short stacking energy: -224.684
Base-Backbone interact. energy: -1.565
local terms energy: -303.876093
where:
bonds (distance) C4'-P energy: -68.908
bonds (distance) P-C4' energy: -70.055
flat angles C4'-P-C4' energy: -70.460
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -75.789
Dist. restrs. and SS energy: 7.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -790.578652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.578652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.802760 (E_RNA)
where:
Base-Base interactions energy: -519.110
where: short stacking energy: -218.027
Base-Backbone interact. energy: -0.974
local terms energy: -279.718023
where:
bonds (distance) C4'-P energy: -66.248
bonds (distance) P-C4' energy: -66.534
flat angles C4'-P-C4' energy: -58.109
flat angles P-C4'-P energy: -37.699
tors. eta vs tors. theta energy: -51.128
Dist. restrs. and SS energy: 9.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -706.433584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.433584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.454791 (E_RNA)
where:
Base-Base interactions energy: -437.691
where: short stacking energy: -183.939
Base-Backbone interact. energy: 0.842
local terms energy: -276.605740
where:
bonds (distance) C4'-P energy: -58.332
bonds (distance) P-C4' energy: -71.237
flat angles C4'-P-C4' energy: -57.473
flat angles P-C4'-P energy: -42.372
tors. eta vs tors. theta energy: -47.192
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: 4
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1336.135503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.135503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.701687 (E_RNA)
where:
Base-Base interactions energy: -909.974
where: short stacking energy: -369.021
Base-Backbone interact. energy: -1.485
local terms energy: -428.242869
where:
bonds (distance) C4'-P energy: -83.040
bonds (distance) P-C4' energy: -82.060
flat angles C4'-P-C4' energy: -88.422
flat angles P-C4'-P energy: -53.539
tors. eta vs tors. theta energy: -121.182
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1268.431656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.431656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.537678 (E_RNA)
where:
Base-Base interactions energy: -885.754
where: short stacking energy: -312.902
Base-Backbone interact. energy: -4.660
local terms energy: -382.123361
where:
bonds (distance) C4'-P energy: -58.177
bonds (distance) P-C4' energy: -78.953
flat angles C4'-P-C4' energy: -84.699
flat angles P-C4'-P energy: -52.983
tors. eta vs tors. theta energy: -107.311
Dist. restrs. and SS energy: 4.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1200.329685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.329685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.017228 (E_RNA)
where:
Base-Base interactions energy: -823.632
where: short stacking energy: -360.449
Base-Backbone interact. energy: 1.420
local terms energy: -381.805763
where:
bonds (distance) C4'-P energy: -52.932
bonds (distance) P-C4' energy: -76.827
flat angles C4'-P-C4' energy: -87.243
flat angles P-C4'-P energy: -54.376
tors. eta vs tors. theta energy: -110.428
Dist. restrs. and SS energy: 3.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1091.686528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.686528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.153573 (E_RNA)
where:
Base-Base interactions energy: -744.061
where: short stacking energy: -304.493
Base-Backbone interact. energy: 1.552
local terms energy: -355.644815
where:
bonds (distance) C4'-P energy: -60.040
bonds (distance) P-C4' energy: -74.355
flat angles C4'-P-C4' energy: -78.540
flat angles P-C4'-P energy: -43.270
tors. eta vs tors. theta energy: -99.440
Dist. restrs. and SS energy: 6.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1022.374918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.374918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.407452 (E_RNA)
where:
Base-Base interactions energy: -654.762
where: short stacking energy: -286.317
Base-Backbone interact. energy: -0.841
local terms energy: -371.805001
where:
bonds (distance) C4'-P energy: -69.274
bonds (distance) P-C4' energy: -70.320
flat angles C4'-P-C4' energy: -86.260
flat angles P-C4'-P energy: -49.262
tors. eta vs tors. theta energy: -96.689
Dist. restrs. and SS energy: 5.033 (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: 6
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -942.421890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.421890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.495243 (E_RNA)
where:
Base-Base interactions energy: -601.827
where: short stacking energy: -254.566
Base-Backbone interact. energy: -0.763
local terms energy: -343.905392
where:
bonds (distance) C4'-P energy: -69.394
bonds (distance) P-C4' energy: -75.568
flat angles C4'-P-C4' energy: -63.691
flat angles P-C4'-P energy: -51.737
tors. eta vs tors. theta energy: -83.517
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: 7, replica: 1
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -882.468849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.468849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.769846 (E_RNA)
where:
Base-Base interactions energy: -579.095
where: short stacking energy: -235.546
Base-Backbone interact. energy: 0.414
local terms energy: -308.088624
where:
bonds (distance) C4'-P energy: -60.785
bonds (distance) P-C4' energy: -66.798
flat angles C4'-P-C4' energy: -68.347
flat angles P-C4'-P energy: -42.965
tors. eta vs tors. theta energy: -69.194
Dist. restrs. and SS energy: 4.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -797.565467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.565467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.026727 (E_RNA)
where:
Base-Base interactions energy: -524.337
where: short stacking energy: -216.027
Base-Backbone interact. energy: -1.823
local terms energy: -277.866342
where:
bonds (distance) C4'-P energy: -55.807
bonds (distance) P-C4' energy: -56.416
flat angles C4'-P-C4' energy: -62.055
flat angles P-C4'-P energy: -49.051
tors. eta vs tors. theta energy: -54.538
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: 5
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -754.950178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.950178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.107321 (E_RNA)
where:
Base-Base interactions energy: -469.905
where: short stacking energy: -196.596
Base-Backbone interact. energy: -0.463
local terms energy: -294.738884
where:
bonds (distance) C4'-P energy: -65.335
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -72.658
flat angles P-C4'-P energy: -47.735
tors. eta vs tors. theta energy: -47.563
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: 10, replica: 7
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -687.485516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.485516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.303214 (E_RNA)
where:
Base-Base interactions energy: -437.756
where: short stacking energy: -188.185
Base-Backbone interact. energy: 6.654
local terms energy: -264.201767
where:
bonds (distance) C4'-P energy: -58.873
bonds (distance) P-C4' energy: -66.188
flat angles C4'-P-C4' energy: -49.439
flat angles P-C4'-P energy: -45.696
tors. eta vs tors. theta energy: -44.007
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: 1, replica: 4
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1304.497510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.497510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.047005 (E_RNA)
where:
Base-Base interactions energy: -882.737
where: short stacking energy: -349.306
Base-Backbone interact. energy: -0.210
local terms energy: -425.099893
where:
bonds (distance) C4'-P energy: -79.877
bonds (distance) P-C4' energy: -72.097
flat angles C4'-P-C4' energy: -84.846
flat angles P-C4'-P energy: -66.844
tors. eta vs tors. theta energy: -121.436
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1277.717551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.717551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.496387 (E_RNA)
where:
Base-Base interactions energy: -892.308
where: short stacking energy: -325.486
Base-Backbone interact. energy: -2.407
local terms energy: -386.781226
where:
bonds (distance) C4'-P energy: -72.411
bonds (distance) P-C4' energy: -72.417
flat angles C4'-P-C4' energy: -87.665
flat angles P-C4'-P energy: -51.826
tors. eta vs tors. theta energy: -102.462
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: 3, replica: 9
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1180.276035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.276035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.929087 (E_RNA)
where:
Base-Base interactions energy: -778.136
where: short stacking energy: -331.236
Base-Backbone interact. energy: -3.274
local terms energy: -403.519774
where:
bonds (distance) C4'-P energy: -72.727
bonds (distance) P-C4' energy: -78.537
flat angles C4'-P-C4' energy: -75.487
flat angles P-C4'-P energy: -59.025
tors. eta vs tors. theta energy: -117.743
Dist. restrs. and SS energy: 4.653 (S_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: 307
Temperature: 1.050000
Total energy: -1109.574047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.574047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.668294 (E_RNA)
where:
Base-Base interactions energy: -740.442
where: short stacking energy: -298.132
Base-Backbone interact. energy: -1.734
local terms energy: -374.492511
where:
bonds (distance) C4'-P energy: -71.171
bonds (distance) P-C4' energy: -80.791
flat angles C4'-P-C4' energy: -82.831
flat angles P-C4'-P energy: -46.399
tors. eta vs tors. theta energy: -93.299
Dist. restrs. and SS energy: 7.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1008.202299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.202299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.189546 (E_RNA)
where:
Base-Base interactions energy: -650.513
where: short stacking energy: -267.773
Base-Backbone interact. energy: -0.088
local terms energy: -361.588371
where:
bonds (distance) C4'-P energy: -79.744
bonds (distance) P-C4' energy: -77.709
flat angles C4'-P-C4' energy: -73.904
flat angles P-C4'-P energy: -50.785
tors. eta vs tors. theta energy: -79.446
Dist. restrs. and SS energy: 3.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -937.187162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.187162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.824490 (E_RNA)
where:
Base-Base interactions energy: -578.117
where: short stacking energy: -245.570
Base-Backbone interact. energy: -0.573
local terms energy: -370.134022
where:
bonds (distance) C4'-P energy: -78.079
bonds (distance) P-C4' energy: -72.675
flat angles C4'-P-C4' energy: -78.888
flat angles P-C4'-P energy: -62.048
tors. eta vs tors. theta energy: -78.445
Dist. restrs. and SS energy: 11.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -862.759987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.759987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.935403 (E_RNA)
where:
Base-Base interactions energy: -547.501
where: short stacking energy: -236.085
Base-Backbone interact. energy: -1.146
local terms energy: -321.288205
where:
bonds (distance) C4'-P energy: -60.527
bonds (distance) P-C4' energy: -80.458
flat angles C4'-P-C4' energy: -69.054
flat angles P-C4'-P energy: -43.600
tors. eta vs tors. theta energy: -67.649
Dist. restrs. and SS energy: 7.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -788.836879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.135864 (E_RNA)
where:
Base-Base interactions energy: -529.592
where: short stacking energy: -210.279
Base-Backbone interact. energy: -1.212
local terms energy: -264.332294
where:
bonds (distance) C4'-P energy: -63.159
bonds (distance) P-C4' energy: -61.680
flat angles C4'-P-C4' energy: -55.375
flat angles P-C4'-P energy: -31.407
tors. eta vs tors. theta energy: -52.712
Dist. restrs. and SS energy: 6.299 (S_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: 307
Temperature: 1.300000
Total energy: -789.754745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.754745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.979469 (E_RNA)
where:
Base-Base interactions energy: -506.119
where: short stacking energy: -214.953
Base-Backbone interact. energy: 3.764
local terms energy: -290.625302
where:
bonds (distance) C4'-P energy: -48.404
bonds (distance) P-C4' energy: -65.194
flat angles C4'-P-C4' energy: -66.422
flat angles P-C4'-P energy: -37.565
tors. eta vs tors. theta energy: -73.040
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -674.232241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.232241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.773095 (E_RNA)
where:
Base-Base interactions energy: -423.905
where: short stacking energy: -166.471
Base-Backbone interact. energy: 4.410
local terms energy: -264.278233
where:
bonds (distance) C4'-P energy: -62.536
bonds (distance) P-C4' energy: -66.366
flat angles C4'-P-C4' energy: -60.090
flat angles P-C4'-P energy: -48.231
tors. eta vs tors. theta energy: -27.055
Dist. restrs. and SS energy: 9.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1335.253823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.253823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.524121 (E_RNA)
where:
Base-Base interactions energy: -906.859
where: short stacking energy: -352.440
Base-Backbone interact. energy: -2.620
local terms energy: -431.045480
where:
bonds (distance) C4'-P energy: -82.445
bonds (distance) P-C4' energy: -79.300
flat angles C4'-P-C4' energy: -88.900
flat angles P-C4'-P energy: -64.892
tors. eta vs tors. theta energy: -115.509
Dist. restrs. and SS energy: 5.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1302.047902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.047902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.573965 (E_RNA)
where:
Base-Base interactions energy: -904.879
where: short stacking energy: -369.397
Base-Backbone interact. energy: -4.413
local terms energy: -398.281239
where:
bonds (distance) C4'-P energy: -60.672
bonds (distance) P-C4' energy: -73.355
flat angles C4'-P-C4' energy: -89.496
flat angles P-C4'-P energy: -56.993
tors. eta vs tors. theta energy: -117.765
Dist. restrs. and SS energy: 5.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1201.424081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.424081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.130823 (E_RNA)
where:
Base-Base interactions energy: -819.633
where: short stacking energy: -331.512
Base-Backbone interact. energy: -2.291
local terms energy: -383.207382
where:
bonds (distance) C4'-P energy: -75.189
bonds (distance) P-C4' energy: -66.565
flat angles C4'-P-C4' energy: -84.023
flat angles P-C4'-P energy: -56.394
tors. eta vs tors. theta energy: -101.036
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1106.481569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.481569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.520574 (E_RNA)
where:
Base-Base interactions energy: -739.423
where: short stacking energy: -315.070
Base-Backbone interact. energy: -1.550
local terms energy: -371.547697
where:
bonds (distance) C4'-P energy: -62.891
bonds (distance) P-C4' energy: -60.266
flat angles C4'-P-C4' energy: -86.350
flat angles P-C4'-P energy: -58.535
tors. eta vs tors. theta energy: -103.505
Dist. restrs. and SS energy: 6.039 (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: 2
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1003.712692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.712692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.253985 (E_RNA)
where:
Base-Base interactions energy: -657.912
where: short stacking energy: -278.567
Base-Backbone interact. energy: 1.633
local terms energy: -351.975122
where:
bonds (distance) C4'-P energy: -68.496
bonds (distance) P-C4' energy: -68.451
flat angles C4'-P-C4' energy: -68.780
flat angles P-C4'-P energy: -60.292
tors. eta vs tors. theta energy: -85.956
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -991.968056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.968056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.490152 (E_RNA)
where:
Base-Base interactions energy: -659.938
where: short stacking energy: -288.530
Base-Backbone interact. energy: 0.705
local terms energy: -337.256907
where:
bonds (distance) C4'-P energy: -60.800
bonds (distance) P-C4' energy: -71.030
flat angles C4'-P-C4' energy: -79.686
flat angles P-C4'-P energy: -45.133
tors. eta vs tors. theta energy: -80.609
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: 7, replica: 10
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -841.559975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.559975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.181961 (E_RNA)
where:
Base-Base interactions energy: -539.886
where: short stacking energy: -224.530
Base-Backbone interact. energy: 0.216
local terms energy: -306.511509
where:
bonds (distance) C4'-P energy: -66.726
bonds (distance) P-C4' energy: -80.703
flat angles C4'-P-C4' energy: -64.439
flat angles P-C4'-P energy: -37.203
tors. eta vs tors. theta energy: -57.441
Dist. restrs. and SS energy: 4.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -824.305608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.429318 (E_RNA)
where:
Base-Base interactions energy: -531.447
where: short stacking energy: -219.005
Base-Backbone interact. energy: -3.226
local terms energy: -293.755983
where:
bonds (distance) C4'-P energy: -62.587
bonds (distance) P-C4' energy: -56.713
flat angles C4'-P-C4' energy: -73.267
flat angles P-C4'-P energy: -46.171
tors. eta vs tors. theta energy: -55.019
Dist. restrs. and SS energy: 4.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -726.427574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.427574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.297657 (E_RNA)
where:
Base-Base interactions energy: -468.647
where: short stacking energy: -182.029
Base-Backbone interact. energy: -0.484
local terms energy: -259.166493
where:
bonds (distance) C4'-P energy: -56.546
bonds (distance) P-C4' energy: -60.358
flat angles C4'-P-C4' energy: -62.697
flat angles P-C4'-P energy: -35.585
tors. eta vs tors. theta energy: -43.981
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -677.700883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.700883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.885892 (E_RNA)
where:
Base-Base interactions energy: -431.819
where: short stacking energy: -157.510
Base-Backbone interact. energy: -0.888
local terms energy: -253.179137
where:
bonds (distance) C4'-P energy: -56.091
bonds (distance) P-C4' energy: -54.115
flat angles C4'-P-C4' energy: -68.504
flat angles P-C4'-P energy: -40.022
tors. eta vs tors. theta energy: -34.447
Dist. restrs. and SS energy: 8.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1307.266740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.266740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.596031 (E_RNA)
where:
Base-Base interactions energy: -896.490
where: short stacking energy: -329.404
Base-Backbone interact. energy: -1.791
local terms energy: -412.315103
where:
bonds (distance) C4'-P energy: -75.726
bonds (distance) P-C4' energy: -77.006
flat angles C4'-P-C4' energy: -90.897
flat angles P-C4'-P energy: -57.238
tors. eta vs tors. theta energy: -111.448
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1298.844420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.844420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.064948 (E_RNA)
where:
Base-Base interactions energy: -878.245
where: short stacking energy: -368.968
Base-Backbone interact. energy: 1.782
local terms energy: -426.602229
where:
bonds (distance) C4'-P energy: -79.951
bonds (distance) P-C4' energy: -71.663
flat angles C4'-P-C4' energy: -90.431
flat angles P-C4'-P energy: -60.725
tors. eta vs tors. theta energy: -123.832
Dist. restrs. and SS energy: 4.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1200.955150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.955150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.353676 (E_RNA)
where:
Base-Base interactions energy: -817.567
where: short stacking energy: -335.495
Base-Backbone interact. energy: 0.383
local terms energy: -388.169476
where:
bonds (distance) C4'-P energy: -63.210
bonds (distance) P-C4' energy: -66.773
flat angles C4'-P-C4' energy: -95.437
flat angles P-C4'-P energy: -55.256
tors. eta vs tors. theta energy: -107.493
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: 4, replica: 2
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1011.870029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.870029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.916769 (E_RNA)
where:
Base-Base interactions energy: -630.560
where: short stacking energy: -274.313
Base-Backbone interact. energy: -0.901
local terms energy: -384.456011
where:
bonds (distance) C4'-P energy: -79.353
bonds (distance) P-C4' energy: -69.284
flat angles C4'-P-C4' energy: -85.505
flat angles P-C4'-P energy: -56.415
tors. eta vs tors. theta energy: -93.899
Dist. restrs. and SS energy: 4.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1081.901720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.901720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.348621 (E_RNA)
where:
Base-Base interactions energy: -727.353
where: short stacking energy: -291.688
Base-Backbone interact. energy: -3.471
local terms energy: -356.524182
where:
bonds (distance) C4'-P energy: -62.002
bonds (distance) P-C4' energy: -68.368
flat angles C4'-P-C4' energy: -82.172
flat angles P-C4'-P energy: -45.075
tors. eta vs tors. theta energy: -98.906
Dist. restrs. and SS energy: 5.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -993.621789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.621789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.959115 (E_RNA)
where:
Base-Base interactions energy: -631.157
where: short stacking energy: -268.792
Base-Backbone interact. energy: 0.430
local terms energy: -367.232918
where:
bonds (distance) C4'-P energy: -71.311
bonds (distance) P-C4' energy: -77.589
flat angles C4'-P-C4' energy: -78.237
flat angles P-C4'-P energy: -51.603
tors. eta vs tors. theta energy: -88.493
Dist. restrs. and SS energy: 4.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -873.049081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.049081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.913944 (E_RNA)
where:
Base-Base interactions energy: -569.772
where: short stacking energy: -228.090
Base-Backbone interact. energy: -2.322
local terms energy: -306.819964
where:
bonds (distance) C4'-P energy: -64.602
bonds (distance) P-C4' energy: -74.664
flat angles C4'-P-C4' energy: -74.014
flat angles P-C4'-P energy: -35.554
tors. eta vs tors. theta energy: -57.986
Dist. restrs. and SS energy: 5.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -791.461238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.461238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.744777 (E_RNA)
where:
Base-Base interactions energy: -494.888
where: short stacking energy: -177.686
Base-Backbone interact. energy: -0.759
local terms energy: -297.097684
where:
bonds (distance) C4'-P energy: -66.843
bonds (distance) P-C4' energy: -56.032
flat angles C4'-P-C4' energy: -81.248
flat angles P-C4'-P energy: -40.396
tors. eta vs tors. theta energy: -52.578
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: 9, replica: 1
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -780.552026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.552026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.532782 (E_RNA)
where:
Base-Base interactions energy: -502.709
where: short stacking energy: -207.439
Base-Backbone interact. energy: 1.387
local terms energy: -280.210412
where:
bonds (distance) C4'-P energy: -60.290
bonds (distance) P-C4' energy: -73.542
flat angles C4'-P-C4' energy: -66.195
flat angles P-C4'-P energy: -28.112
tors. eta vs tors. theta energy: -52.071
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -676.521191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.521191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.301870 (E_RNA)
where:
Base-Base interactions energy: -412.539
where: short stacking energy: -168.863
Base-Backbone interact. energy: -1.499
local terms energy: -268.264058
where:
bonds (distance) C4'-P energy: -58.275
bonds (distance) P-C4' energy: -72.111
flat angles C4'-P-C4' energy: -62.102
flat angles P-C4'-P energy: -41.588
tors. eta vs tors. theta energy: -34.188
Dist. restrs. and SS energy: 5.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1332.251048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.251048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.002072 (E_RNA)
where:
Base-Base interactions energy: -897.547
where: short stacking energy: -370.198
Base-Backbone interact. energy: -2.172
local terms energy: -436.282949
where:
bonds (distance) C4'-P energy: -76.427
bonds (distance) P-C4' energy: -83.379
flat angles C4'-P-C4' energy: -88.638
flat angles P-C4'-P energy: -65.526
tors. eta vs tors. theta energy: -122.313
Dist. restrs. and SS energy: 3.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1253.234567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.234567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.641723 (E_RNA)
where:
Base-Base interactions energy: -868.663
where: short stacking energy: -328.517
Base-Backbone interact. energy: -0.865
local terms energy: -388.113991
where:
bonds (distance) C4'-P energy: -73.854
bonds (distance) P-C4' energy: -65.956
flat angles C4'-P-C4' energy: -86.208
flat angles P-C4'-P energy: -63.118
tors. eta vs tors. theta energy: -98.977
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1178.048841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.048841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.693434 (E_RNA)
where:
Base-Base interactions energy: -786.035
where: short stacking energy: -326.422
Base-Backbone interact. energy: -0.251
local terms energy: -396.407921
where:
bonds (distance) C4'-P energy: -74.681
bonds (distance) P-C4' energy: -85.416
flat angles C4'-P-C4' energy: -88.113
flat angles P-C4'-P energy: -49.448
tors. eta vs tors. theta energy: -98.750
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1033.322771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.322771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.802294 (E_RNA)
where:
Base-Base interactions energy: -664.634
where: short stacking energy: -280.552
Base-Backbone interact. energy: -2.420
local terms energy: -370.747533
where:
bonds (distance) C4'-P energy: -64.780
bonds (distance) P-C4' energy: -81.557
flat angles C4'-P-C4' energy: -82.362
flat angles P-C4'-P energy: -50.512
tors. eta vs tors. theta energy: -91.537
Dist. restrs. and SS energy: 4.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1080.805084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.805084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.351347 (E_RNA)
where:
Base-Base interactions energy: -712.260
where: short stacking energy: -292.958
Base-Backbone interact. energy: -0.974
local terms energy: -372.118097
where:
bonds (distance) C4'-P energy: -79.130
bonds (distance) P-C4' energy: -75.337
flat angles C4'-P-C4' energy: -79.756
flat angles P-C4'-P energy: -44.641
tors. eta vs tors. theta energy: -93.255
Dist. restrs. and SS energy: 4.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -977.592233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.592233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.187958 (E_RNA)
where:
Base-Base interactions energy: -624.261
where: short stacking energy: -271.493
Base-Backbone interact. energy: 0.632
local terms energy: -358.559050
where:
bonds (distance) C4'-P energy: -69.928
bonds (distance) P-C4' energy: -75.857
flat angles C4'-P-C4' energy: -79.769
flat angles P-C4'-P energy: -46.004
tors. eta vs tors. theta energy: -87.001
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -859.469153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.469153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.182284 (E_RNA)
where:
Base-Base interactions energy: -553.316
where: short stacking energy: -233.963
Base-Backbone interact. energy: -0.147
local terms energy: -310.719986
where:
bonds (distance) C4'-P energy: -64.814
bonds (distance) P-C4' energy: -62.922
flat angles C4'-P-C4' energy: -78.117
flat angles P-C4'-P energy: -41.596
tors. eta vs tors. theta energy: -63.270
Dist. restrs. and SS energy: 4.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -831.014806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.014806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.572905 (E_RNA)
where:
Base-Base interactions energy: -526.950
where: short stacking energy: -202.588
Base-Backbone interact. energy: -1.234
local terms energy: -309.389632
where:
bonds (distance) C4'-P energy: -76.016
bonds (distance) P-C4' energy: -67.974
flat angles C4'-P-C4' energy: -63.391
flat angles P-C4'-P energy: -45.981
tors. eta vs tors. theta energy: -56.028
Dist. restrs. and SS energy: 6.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -787.585690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.585690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.550775 (E_RNA)
where:
Base-Base interactions energy: -508.521
where: short stacking energy: -207.970
Base-Backbone interact. energy: 1.706
local terms energy: -283.736768
where:
bonds (distance) C4'-P energy: -60.369
bonds (distance) P-C4' energy: -57.785
flat angles C4'-P-C4' energy: -63.545
flat angles P-C4'-P energy: -44.773
tors. eta vs tors. theta energy: -57.265
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: 10, replica: 7
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -726.577002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.577002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.589095 (E_RNA)
where:
Base-Base interactions energy: -480.661
where: short stacking energy: -196.331
Base-Backbone interact. energy: -0.520
local terms energy: -252.408759
where:
bonds (distance) C4'-P energy: -60.003
bonds (distance) P-C4' energy: -40.858
flat angles C4'-P-C4' energy: -58.340
flat angles P-C4'-P energy: -31.116
tors. eta vs tors. theta energy: -62.091
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1332.502741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.502741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.215037 (E_RNA)
where:
Base-Base interactions energy: -914.055
where: short stacking energy: -355.395
Base-Backbone interact. energy: -1.723
local terms energy: -420.436811
where:
bonds (distance) C4'-P energy: -77.867
bonds (distance) P-C4' energy: -77.469
flat angles C4'-P-C4' energy: -84.558
flat angles P-C4'-P energy: -56.472
tors. eta vs tors. theta energy: -124.072
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: 2, replica: 3
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1283.428213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.428213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.401150 (E_RNA)
where:
Base-Base interactions energy: -878.538
where: short stacking energy: -341.421
Base-Backbone interact. energy: -2.133
local terms energy: -406.730762
where:
bonds (distance) C4'-P energy: -84.529
bonds (distance) P-C4' energy: -81.355
flat angles C4'-P-C4' energy: -85.339
flat angles P-C4'-P energy: -48.179
tors. eta vs tors. theta energy: -107.329
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: 3, replica: 9
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1182.649561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.649561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.654772 (E_RNA)
where:
Base-Base interactions energy: -815.070
where: short stacking energy: -329.145
Base-Backbone interact. energy: -0.121
local terms energy: -372.464184
where:
bonds (distance) C4'-P energy: -75.082
bonds (distance) P-C4' energy: -68.446
flat angles C4'-P-C4' energy: -81.778
flat angles P-C4'-P energy: -50.564
tors. eta vs tors. theta energy: -96.594
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1079.775520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.775520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.450283 (E_RNA)
where:
Base-Base interactions energy: -731.963
where: short stacking energy: -279.777
Base-Backbone interact. energy: 0.776
local terms energy: -354.263247
where:
bonds (distance) C4'-P energy: -72.240
bonds (distance) P-C4' energy: -70.528
flat angles C4'-P-C4' energy: -75.271
flat angles P-C4'-P energy: -46.099
tors. eta vs tors. theta energy: -90.125
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: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -969.521351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.521351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.320563 (E_RNA)
where:
Base-Base interactions energy: -634.547
where: short stacking energy: -249.771
Base-Backbone interact. energy: -3.207
local terms energy: -339.565952
where:
bonds (distance) C4'-P energy: -67.490
bonds (distance) P-C4' energy: -70.627
flat angles C4'-P-C4' energy: -78.326
flat angles P-C4'-P energy: -53.890
tors. eta vs tors. theta energy: -69.233
Dist. restrs. and SS energy: 7.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -927.032602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.032602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.064831 (E_RNA)
where:
Base-Base interactions energy: -600.449
where: short stacking energy: -248.786
Base-Backbone interact. energy: 0.803
local terms energy: -332.418317
where:
bonds (distance) C4'-P energy: -66.810
bonds (distance) P-C4' energy: -77.840
flat angles C4'-P-C4' energy: -75.545
flat angles P-C4'-P energy: -35.730
tors. eta vs tors. theta energy: -76.495
Dist. restrs. and SS energy: 5.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -880.410916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.410916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.395034 (E_RNA)
where:
Base-Base interactions energy: -555.491
where: short stacking energy: -240.404
Base-Backbone interact. energy: 0.928
local terms energy: -331.831975
where:
bonds (distance) C4'-P energy: -73.424
bonds (distance) P-C4' energy: -72.567
flat angles C4'-P-C4' energy: -72.824
flat angles P-C4'-P energy: -50.593
tors. eta vs tors. theta energy: -62.424
Dist. restrs. and SS energy: 5.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -839.619091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.619091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.526800 (E_RNA)
where:
Base-Base interactions energy: -561.947
where: short stacking energy: -235.200
Base-Backbone interact. energy: 0.907
local terms energy: -284.486430
where:
bonds (distance) C4'-P energy: -59.654
bonds (distance) P-C4' energy: -57.490
flat angles C4'-P-C4' energy: -66.865
flat angles P-C4'-P energy: -40.665
tors. eta vs tors. theta energy: -59.813
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -751.701027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.701027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.650643 (E_RNA)
where:
Base-Base interactions energy: -493.650
where: short stacking energy: -182.115
Base-Backbone interact. energy: 2.034
local terms energy: -261.034397
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -69.971
flat angles C4'-P-C4' energy: -58.921
flat angles P-C4'-P energy: -36.132
tors. eta vs tors. theta energy: -45.139
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: 10, replica: 7
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -673.127747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.127747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.852340 (E_RNA)
where:
Base-Base interactions energy: -431.680
where: short stacking energy: -182.510
Base-Backbone interact. energy: 1.851
local terms energy: -253.023326
where:
bonds (distance) C4'-P energy: -52.123
bonds (distance) P-C4' energy: -46.614
flat angles C4'-P-C4' energy: -65.475
flat angles P-C4'-P energy: -47.228
tors. eta vs tors. theta energy: -41.582
Dist. restrs. and SS energy: 9.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1343.872733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.872733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.769617 (E_RNA)
where:
Base-Base interactions energy: -914.636
where: short stacking energy: -374.885
Base-Backbone interact. energy: 2.277
local terms energy: -436.410614
where:
bonds (distance) C4'-P energy: -77.027
bonds (distance) P-C4' energy: -79.172
flat angles C4'-P-C4' energy: -86.096
flat angles P-C4'-P energy: -60.590
tors. eta vs tors. theta energy: -133.525
Dist. restrs. and SS energy: 4.897 (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: 3
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1289.377170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.377170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.886056 (E_RNA)
where:
Base-Base interactions energy: -878.029
where: short stacking energy: -334.823
Base-Backbone interact. energy: 5.599
local terms energy: -422.456352
where:
bonds (distance) C4'-P energy: -85.071
bonds (distance) P-C4' energy: -87.335
flat angles C4'-P-C4' energy: -81.055
flat angles P-C4'-P energy: -55.208
tors. eta vs tors. theta energy: -113.787
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1174.799859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.799859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.552790 (E_RNA)
where:
Base-Base interactions energy: -779.512
where: short stacking energy: -298.499
Base-Backbone interact. energy: -0.674
local terms energy: -400.366484
where:
bonds (distance) C4'-P energy: -77.261
bonds (distance) P-C4' energy: -74.177
flat angles C4'-P-C4' energy: -91.531
flat angles P-C4'-P energy: -59.363
tors. eta vs tors. theta energy: -98.035
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: 4, replica: 8
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1085.066083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.066083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.281088 (E_RNA)
where:
Base-Base interactions energy: -702.614
where: short stacking energy: -293.115
Base-Backbone interact. energy: 2.252
local terms energy: -390.919511
where:
bonds (distance) C4'-P energy: -82.730
bonds (distance) P-C4' energy: -75.478
flat angles C4'-P-C4' energy: -79.844
flat angles P-C4'-P energy: -51.780
tors. eta vs tors. theta energy: -101.087
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: 5, replica: 2
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -980.827819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.827819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.251833 (E_RNA)
where:
Base-Base interactions energy: -639.901
where: short stacking energy: -276.257
Base-Backbone interact. energy: 2.145
local terms energy: -347.495786
where:
bonds (distance) C4'-P energy: -73.307
bonds (distance) P-C4' energy: -71.415
flat angles C4'-P-C4' energy: -66.399
flat angles P-C4'-P energy: -48.144
tors. eta vs tors. theta energy: -88.230
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: 6, replica: 6
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -948.575541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.575541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.968632 (E_RNA)
where:
Base-Base interactions energy: -629.858
where: short stacking energy: -270.298
Base-Backbone interact. energy: 0.186
local terms energy: -324.296435
where:
bonds (distance) C4'-P energy: -67.405
bonds (distance) P-C4' energy: -75.368
flat angles C4'-P-C4' energy: -60.413
flat angles P-C4'-P energy: -41.868
tors. eta vs tors. theta energy: -79.243
Dist. restrs. and SS energy: 5.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -869.606790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.606790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.409547 (E_RNA)
where:
Base-Base interactions energy: -561.613
where: short stacking energy: -228.785
Base-Backbone interact. energy: 4.172
local terms energy: -315.968388
where:
bonds (distance) C4'-P energy: -67.321
bonds (distance) P-C4' energy: -67.445
flat angles C4'-P-C4' energy: -72.179
flat angles P-C4'-P energy: -41.727
tors. eta vs tors. theta energy: -67.297
Dist. restrs. and SS energy: 3.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -809.632391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.632391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.844274 (E_RNA)
where:
Base-Base interactions energy: -519.092
where: short stacking energy: -211.662
Base-Backbone interact. energy: -0.364
local terms energy: -295.388245
where:
bonds (distance) C4'-P energy: -66.936
bonds (distance) P-C4' energy: -66.103
flat angles C4'-P-C4' energy: -79.366
flat angles P-C4'-P energy: -38.181
tors. eta vs tors. theta energy: -44.802
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: 5
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -785.845095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.845095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.368356 (E_RNA)
where:
Base-Base interactions energy: -488.606
where: short stacking energy: -191.003
Base-Backbone interact. energy: -1.728
local terms energy: -298.034277
where:
bonds (distance) C4'-P energy: -63.114
bonds (distance) P-C4' energy: -70.328
flat angles C4'-P-C4' energy: -69.611
flat angles P-C4'-P energy: -36.061
tors. eta vs tors. theta energy: -58.920
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: 7
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -712.234890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.234890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.622433 (E_RNA)
where:
Base-Base interactions energy: -456.236
where: short stacking energy: -180.182
Base-Backbone interact. energy: 5.478
local terms energy: -263.863998
where:
bonds (distance) C4'-P energy: -47.767
bonds (distance) P-C4' energy: -70.574
flat angles C4'-P-C4' energy: -71.975
flat angles P-C4'-P energy: -29.268
tors. eta vs tors. theta energy: -44.279
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1343.455158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.455158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.359272 (E_RNA)
where:
Base-Base interactions energy: -910.336
where: short stacking energy: -367.874
Base-Backbone interact. energy: -1.574
local terms energy: -435.448985
where:
bonds (distance) C4'-P energy: -84.193
bonds (distance) P-C4' energy: -71.948
flat angles C4'-P-C4' energy: -82.970
flat angles P-C4'-P energy: -70.176
tors. eta vs tors. theta energy: -126.163
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: 2, replica: 3
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1301.554135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.554135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.758183 (E_RNA)
where:
Base-Base interactions energy: -888.512
where: short stacking energy: -320.611
Base-Backbone interact. energy: -2.856
local terms energy: -414.391023
where:
bonds (distance) C4'-P energy: -87.766
bonds (distance) P-C4' energy: -77.439
flat angles C4'-P-C4' energy: -77.451
flat angles P-C4'-P energy: -59.930
tors. eta vs tors. theta energy: -111.805
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1206.590774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.590774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.455844 (E_RNA)
where:
Base-Base interactions energy: -810.171
where: short stacking energy: -327.050
Base-Backbone interact. energy: -1.476
local terms energy: -398.809172
where:
bonds (distance) C4'-P energy: -71.244
bonds (distance) P-C4' energy: -70.718
flat angles C4'-P-C4' energy: -93.536
flat angles P-C4'-P energy: -52.474
tors. eta vs tors. theta energy: -110.838
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1095.655397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.655397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.430805 (E_RNA)
where:
Base-Base interactions energy: -718.236
where: short stacking energy: -287.723
Base-Backbone interact. energy: -2.680
local terms energy: -378.514921
where:
bonds (distance) C4'-P energy: -71.032
bonds (distance) P-C4' energy: -76.658
flat angles C4'-P-C4' energy: -87.702
flat angles P-C4'-P energy: -48.038
tors. eta vs tors. theta energy: -95.084
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -958.429584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.429584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.605687 (E_RNA)
where:
Base-Base interactions energy: -642.369
where: short stacking energy: -291.136
Base-Backbone interact. energy: -0.459
local terms energy: -319.777634
where:
bonds (distance) C4'-P energy: -64.427
bonds (distance) P-C4' energy: -61.843
flat angles C4'-P-C4' energy: -69.800
flat angles P-C4'-P energy: -42.845
tors. eta vs tors. theta energy: -80.862
Dist. restrs. and SS energy: 4.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -956.723914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.723914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.961434 (E_RNA)
where:
Base-Base interactions energy: -637.062
where: short stacking energy: -270.348
Base-Backbone interact. energy: 5.425
local terms energy: -331.324975
where:
bonds (distance) C4'-P energy: -64.414
bonds (distance) P-C4' energy: -61.357
flat angles C4'-P-C4' energy: -78.286
flat angles P-C4'-P energy: -54.570
tors. eta vs tors. theta energy: -72.699
Dist. restrs. and SS energy: 6.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -898.671658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.671658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.991018 (E_RNA)
where:
Base-Base interactions energy: -594.126
where: short stacking energy: -225.471
Base-Backbone interact. energy: 3.482
local terms energy: -313.346493
where:
bonds (distance) C4'-P energy: -67.233
bonds (distance) P-C4' energy: -74.833
flat angles C4'-P-C4' energy: -67.108
flat angles P-C4'-P energy: -35.199
tors. eta vs tors. theta energy: -68.973
Dist. restrs. and SS energy: 5.319 (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: 5
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -851.343916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.343916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.944581 (E_RNA)
where:
Base-Base interactions energy: -539.034
where: short stacking energy: -231.520
Base-Backbone interact. energy: -0.728
local terms energy: -314.181776
where:
bonds (distance) C4'-P energy: -65.122
bonds (distance) P-C4' energy: -72.055
flat angles C4'-P-C4' energy: -70.733
flat angles P-C4'-P energy: -33.456
tors. eta vs tors. theta energy: -72.817
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -793.918187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.918187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.244541 (E_RNA)
where:
Base-Base interactions energy: -519.227
where: short stacking energy: -203.732
Base-Backbone interact. energy: 3.651
local terms energy: -282.668568
where:
bonds (distance) C4'-P energy: -63.199
bonds (distance) P-C4' energy: -57.715
flat angles C4'-P-C4' energy: -68.246
flat angles P-C4'-P energy: -37.061
tors. eta vs tors. theta energy: -56.446
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: 10, replica: 7
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -699.183564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.183564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.627001 (E_RNA)
where:
Base-Base interactions energy: -458.496
where: short stacking energy: -199.226
Base-Backbone interact. energy: 3.352
local terms energy: -255.483642
where:
bonds (distance) C4'-P energy: -65.262
bonds (distance) P-C4' energy: -63.514
flat angles C4'-P-C4' energy: -58.078
flat angles P-C4'-P energy: -29.173
tors. eta vs tors. theta energy: -39.457
Dist. restrs. and SS energy: 11.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1334.294245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.294245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.093871 (E_RNA)
where:
Base-Base interactions energy: -892.707
where: short stacking energy: -375.935
Base-Backbone interact. energy: -2.927
local terms energy: -443.459673
where:
bonds (distance) C4'-P energy: -81.772
bonds (distance) P-C4' energy: -86.763
flat angles C4'-P-C4' energy: -91.499
flat angles P-C4'-P energy: -52.525
tors. eta vs tors. theta energy: -130.900
Dist. restrs. and SS energy: 4.800 (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: 3
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1289.840082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.840082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.895966 (E_RNA)
where:
Base-Base interactions energy: -873.439
where: short stacking energy: -327.608
Base-Backbone interact. energy: -4.607
local terms energy: -415.850465
where:
bonds (distance) C4'-P energy: -82.476
bonds (distance) P-C4' energy: -73.354
flat angles C4'-P-C4' energy: -87.972
flat angles P-C4'-P energy: -62.933
tors. eta vs tors. theta energy: -109.114
Dist. restrs. and SS energy: 4.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1213.468424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.468424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.953250 (E_RNA)
where:
Base-Base interactions energy: -817.673
where: short stacking energy: -340.290
Base-Backbone interact. energy: 0.618
local terms energy: -400.898679
where:
bonds (distance) C4'-P energy: -77.040
bonds (distance) P-C4' energy: -69.603
flat angles C4'-P-C4' energy: -85.390
flat angles P-C4'-P energy: -59.078
tors. eta vs tors. theta energy: -109.787
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1114.739616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.739616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.306228 (E_RNA)
where:
Base-Base interactions energy: -730.799
where: short stacking energy: -291.087
Base-Backbone interact. energy: -0.393
local terms energy: -388.113688
where:
bonds (distance) C4'-P energy: -74.508
bonds (distance) P-C4' energy: -77.310
flat angles C4'-P-C4' energy: -88.000
flat angles P-C4'-P energy: -56.172
tors. eta vs tors. theta energy: -92.124
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -973.517130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.517130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.131429 (E_RNA)
where:
Base-Base interactions energy: -622.364
where: short stacking energy: -274.040
Base-Backbone interact. energy: -0.614
local terms energy: -356.153117
where:
bonds (distance) C4'-P energy: -83.481
bonds (distance) P-C4' energy: -65.562
flat angles C4'-P-C4' energy: -76.771
flat angles P-C4'-P energy: -41.345
tors. eta vs tors. theta energy: -88.993
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: 6, replica: 2
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -907.214547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.214547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.644272 (E_RNA)
where:
Base-Base interactions energy: -569.809
where: short stacking energy: -229.565
Base-Backbone interact. energy: -0.657
local terms energy: -340.178076
where:
bonds (distance) C4'-P energy: -67.877
bonds (distance) P-C4' energy: -78.558
flat angles C4'-P-C4' energy: -72.949
flat angles P-C4'-P energy: -50.912
tors. eta vs tors. theta energy: -69.881
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: 7, replica: 5
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -850.743391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.743391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.192737 (E_RNA)
where:
Base-Base interactions energy: -534.793
where: short stacking energy: -236.850
Base-Backbone interact. energy: 1.607
local terms energy: -320.006834
where:
bonds (distance) C4'-P energy: -75.888
bonds (distance) P-C4' energy: -65.210
flat angles C4'-P-C4' energy: -70.534
flat angles P-C4'-P energy: -38.863
tors. eta vs tors. theta energy: -69.512
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -806.642314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.642314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.697312 (E_RNA)
where:
Base-Base interactions energy: -508.205
where: short stacking energy: -201.521
Base-Backbone interact. energy: -2.152
local terms energy: -301.340647
where:
bonds (distance) C4'-P energy: -61.368
bonds (distance) P-C4' energy: -66.737
flat angles C4'-P-C4' energy: -71.424
flat angles P-C4'-P energy: -42.115
tors. eta vs tors. theta energy: -59.696
Dist. restrs. and SS energy: 5.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -775.969166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.969166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.474243 (E_RNA)
where:
Base-Base interactions energy: -494.393
where: short stacking energy: -195.922
Base-Backbone interact. energy: 1.717
local terms energy: -288.797671
where:
bonds (distance) C4'-P energy: -56.642
bonds (distance) P-C4' energy: -71.194
flat angles C4'-P-C4' energy: -70.125
flat angles P-C4'-P energy: -39.208
tors. eta vs tors. theta energy: -51.629
Dist. restrs. and SS energy: 5.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -717.156534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.156534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.633762 (E_RNA)
where:
Base-Base interactions energy: -470.464
where: short stacking energy: -199.156
Base-Backbone interact. energy: 2.732
local terms energy: -259.901970
where:
bonds (distance) C4'-P energy: -57.483
bonds (distance) P-C4' energy: -67.828
flat angles C4'-P-C4' energy: -55.423
flat angles P-C4'-P energy: -31.843
tors. eta vs tors. theta energy: -47.326
Dist. restrs. and SS energy: 10.477 (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: 4
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1337.716784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.716784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.992820 (E_RNA)
where:
Base-Base interactions energy: -919.329
where: short stacking energy: -388.480
Base-Backbone interact. energy: 0.519
local terms energy: -425.182547
where:
bonds (distance) C4'-P energy: -75.315
bonds (distance) P-C4' energy: -76.182
flat angles C4'-P-C4' energy: -91.993
flat angles P-C4'-P energy: -55.462
tors. eta vs tors. theta energy: -126.231
Dist. restrs. and SS energy: 6.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1289.722906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.722906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.361394 (E_RNA)
where:
Base-Base interactions energy: -887.447
where: short stacking energy: -324.818
Base-Backbone interact. energy: -4.052
local terms energy: -401.862944
where:
bonds (distance) C4'-P energy: -76.948
bonds (distance) P-C4' energy: -75.091
flat angles C4'-P-C4' energy: -84.001
flat angles P-C4'-P energy: -50.356
tors. eta vs tors. theta energy: -115.467
Dist. restrs. and SS energy: 3.638 (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: 9
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1190.840316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.840316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.054185 (E_RNA)
where:
Base-Base interactions energy: -818.500
where: short stacking energy: -331.918
Base-Backbone interact. energy: -1.638
local terms energy: -374.917065
where:
bonds (distance) C4'-P energy: -68.545
bonds (distance) P-C4' energy: -66.434
flat angles C4'-P-C4' energy: -87.546
flat angles P-C4'-P energy: -49.268
tors. eta vs tors. theta energy: -103.124
Dist. restrs. and SS energy: 4.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1102.796387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.796387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.104412 (E_RNA)
where:
Base-Base interactions energy: -730.865
where: short stacking energy: -305.528
Base-Backbone interact. energy: -2.835
local terms energy: -373.404628
where:
bonds (distance) C4'-P energy: -74.450
bonds (distance) P-C4' energy: -69.775
flat angles C4'-P-C4' energy: -81.255
flat angles P-C4'-P energy: -51.781
tors. eta vs tors. theta energy: -96.143
Dist. restrs. and SS energy: 4.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -990.337066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.337066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.738132 (E_RNA)
where:
Base-Base interactions energy: -645.035
where: short stacking energy: -272.103
Base-Backbone interact. energy: -1.997
local terms energy: -347.706516
where:
bonds (distance) C4'-P energy: -76.321
bonds (distance) P-C4' energy: -72.606
flat angles C4'-P-C4' energy: -68.099
flat angles P-C4'-P energy: -54.655
tors. eta vs tors. theta energy: -76.026
Dist. restrs. and SS energy: 4.401 (S_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: 315
Temperature: 1.150000
Total energy: -881.647033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.647033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.846953 (E_RNA)
where:
Base-Base interactions energy: -558.853
where: short stacking energy: -237.437
Base-Backbone interact. energy: -1.394
local terms energy: -326.600435
where:
bonds (distance) C4'-P energy: -76.084
bonds (distance) P-C4' energy: -69.401
flat angles C4'-P-C4' energy: -66.644
flat angles P-C4'-P energy: -50.126
tors. eta vs tors. theta energy: -64.345
Dist. restrs. and SS energy: 5.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -860.893210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.893210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.053996 (E_RNA)
where:
Base-Base interactions energy: -553.634
where: short stacking energy: -228.884
Base-Backbone interact. energy: -0.647
local terms energy: -307.772880
where:
bonds (distance) C4'-P energy: -64.488
bonds (distance) P-C4' energy: -72.120
flat angles C4'-P-C4' energy: -71.622
flat angles P-C4'-P energy: -36.161
tors. eta vs tors. theta energy: -63.382
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: 315
Temperature: 1.250000
Total energy: -796.634038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.634038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.068202 (E_RNA)
where:
Base-Base interactions energy: -502.549
where: short stacking energy: -199.813
Base-Backbone interact. energy: 0.877
local terms energy: -299.395895
where:
bonds (distance) C4'-P energy: -69.493
bonds (distance) P-C4' energy: -66.036
flat angles C4'-P-C4' energy: -64.058
flat angles P-C4'-P energy: -52.431
tors. eta vs tors. theta energy: -47.379
Dist. restrs. and SS energy: 4.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -747.957819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.957819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.740308 (E_RNA)
where:
Base-Base interactions energy: -469.512
where: short stacking energy: -180.831
Base-Backbone interact. energy: 3.186
local terms energy: -287.414840
where:
bonds (distance) C4'-P energy: -67.036
bonds (distance) P-C4' energy: -59.593
flat angles C4'-P-C4' energy: -68.519
flat angles P-C4'-P energy: -44.096
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 5.782 (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: 7
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -706.894633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.894633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.015859 (E_RNA)
where:
Base-Base interactions energy: -434.068
where: short stacking energy: -182.790
Base-Backbone interact. energy: -0.582
local terms energy: -279.365733
where:
bonds (distance) C4'-P energy: -68.791
bonds (distance) P-C4' energy: -73.819
flat angles C4'-P-C4' energy: -67.811
flat angles P-C4'-P energy: -31.155
tors. eta vs tors. theta energy: -37.790
Dist. restrs. and SS energy: 7.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1327.365149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.365149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.768775 (E_RNA)
where:
Base-Base interactions energy: -896.341
where: short stacking energy: -364.956
Base-Backbone interact. energy: -0.587
local terms energy: -434.840398
where:
bonds (distance) C4'-P energy: -78.253
bonds (distance) P-C4' energy: -77.704
flat angles C4'-P-C4' energy: -87.930
flat angles P-C4'-P energy: -62.756
tors. eta vs tors. theta energy: -128.197
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1281.324474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.324474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.020073 (E_RNA)
where:
Base-Base interactions energy: -879.104
where: short stacking energy: -316.479
Base-Backbone interact. energy: -2.888
local terms energy: -403.027699
where:
bonds (distance) C4'-P energy: -85.812
bonds (distance) P-C4' energy: -81.676
flat angles C4'-P-C4' energy: -84.904
flat angles P-C4'-P energy: -45.222
tors. eta vs tors. theta energy: -105.414
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1192.744407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.744407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.613461 (E_RNA)
where:
Base-Base interactions energy: -820.401
where: short stacking energy: -315.407
Base-Backbone interact. energy: -0.911
local terms energy: -376.301548
where:
bonds (distance) C4'-P energy: -73.531
bonds (distance) P-C4' energy: -71.922
flat angles C4'-P-C4' energy: -71.266
flat angles P-C4'-P energy: -55.532
tors. eta vs tors. theta energy: -104.050
Dist. restrs. and SS energy: 4.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1094.655808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.655808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.171617 (E_RNA)
where:
Base-Base interactions energy: -710.629
where: short stacking energy: -272.418
Base-Backbone interact. energy: 3.055
local terms energy: -391.597311
where:
bonds (distance) C4'-P energy: -83.695
bonds (distance) P-C4' energy: -83.206
flat angles C4'-P-C4' energy: -76.374
flat angles P-C4'-P energy: -62.349
tors. eta vs tors. theta energy: -85.974
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1023.546793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.546793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.346705 (E_RNA)
where:
Base-Base interactions energy: -677.399
where: short stacking energy: -286.400
Base-Backbone interact. energy: -0.510
local terms energy: -354.437484
where:
bonds (distance) C4'-P energy: -61.820
bonds (distance) P-C4' energy: -75.497
flat angles C4'-P-C4' energy: -75.584
flat angles P-C4'-P energy: -47.838
tors. eta vs tors. theta energy: -93.699
Dist. restrs. and SS energy: 8.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -895.637899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.637899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.317342 (E_RNA)
where:
Base-Base interactions energy: -585.816
where: short stacking energy: -246.059
Base-Backbone interact. energy: 1.308
local terms energy: -316.809651
where:
bonds (distance) C4'-P energy: -64.854
bonds (distance) P-C4' energy: -69.548
flat angles C4'-P-C4' energy: -71.128
flat angles P-C4'-P energy: -36.706
tors. eta vs tors. theta energy: -74.574
Dist. restrs. and SS energy: 5.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -843.206802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.206802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.071300 (E_RNA)
where:
Base-Base interactions energy: -533.006
where: short stacking energy: -218.980
Base-Backbone interact. energy: -1.440
local terms energy: -313.625369
where:
bonds (distance) C4'-P energy: -74.332
bonds (distance) P-C4' energy: -62.187
flat angles C4'-P-C4' energy: -79.037
flat angles P-C4'-P energy: -35.159
tors. eta vs tors. theta energy: -62.910
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: 8, replica: 10
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -809.363069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.363069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.680949 (E_RNA)
where:
Base-Base interactions energy: -505.238
where: short stacking energy: -181.493
Base-Backbone interact. energy: 0.759
local terms energy: -306.201009
where:
bonds (distance) C4'-P energy: -62.424
bonds (distance) P-C4' energy: -67.200
flat angles C4'-P-C4' energy: -71.674
flat angles P-C4'-P energy: -45.904
tors. eta vs tors. theta energy: -58.998
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: 9, replica: 7
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -731.034170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.034170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.840333 (E_RNA)
where:
Base-Base interactions energy: -475.348
where: short stacking energy: -176.921
Base-Backbone interact. energy: 2.062
local terms energy: -259.554491
where:
bonds (distance) C4'-P energy: -60.204
bonds (distance) P-C4' energy: -46.955
flat angles C4'-P-C4' energy: -63.309
flat angles P-C4'-P energy: -39.616
tors. eta vs tors. theta energy: -49.470
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -731.215796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.215796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.538819 (E_RNA)
where:
Base-Base interactions energy: -471.755
where: short stacking energy: -180.979
Base-Backbone interact. energy: -0.116
local terms energy: -267.668059
where:
bonds (distance) C4'-P energy: -57.319
bonds (distance) P-C4' energy: -60.885
flat angles C4'-P-C4' energy: -58.986
flat angles P-C4'-P energy: -48.270
tors. eta vs tors. theta energy: -42.208
Dist. restrs. and SS energy: 8.323 (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: 4
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1319.481801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.481801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.760185 (E_RNA)
where:
Base-Base interactions energy: -885.671
where: short stacking energy: -349.837
Base-Backbone interact. energy: -1.527
local terms energy: -436.561793
where:
bonds (distance) C4'-P energy: -81.209
bonds (distance) P-C4' energy: -83.068
flat angles C4'-P-C4' energy: -87.606
flat angles P-C4'-P energy: -67.104
tors. eta vs tors. theta energy: -117.574
Dist. restrs. and SS energy: 4.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1285.046044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.046044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.963769 (E_RNA)
where:
Base-Base interactions energy: -887.277
where: short stacking energy: -329.885
Base-Backbone interact. energy: -2.894
local terms energy: -398.791948
where:
bonds (distance) C4'-P energy: -67.684
bonds (distance) P-C4' energy: -72.350
flat angles C4'-P-C4' energy: -83.812
flat angles P-C4'-P energy: -65.461
tors. eta vs tors. theta energy: -109.485
Dist. restrs. and SS energy: 3.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1184.381493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.381493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.897891 (E_RNA)
where:
Base-Base interactions energy: -796.386
where: short stacking energy: -352.045
Base-Backbone interact. energy: 0.211
local terms energy: -392.723534
where:
bonds (distance) C4'-P energy: -63.880
bonds (distance) P-C4' energy: -78.851
flat angles C4'-P-C4' energy: -81.432
flat angles P-C4'-P energy: -60.134
tors. eta vs tors. theta energy: -108.425
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1112.689742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.689742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.313457 (E_RNA)
where:
Base-Base interactions energy: -748.435
where: short stacking energy: -298.838
Base-Backbone interact. energy: -0.436
local terms energy: -368.442414
where:
bonds (distance) C4'-P energy: -50.856
bonds (distance) P-C4' energy: -77.893
flat angles C4'-P-C4' energy: -78.366
flat angles P-C4'-P energy: -57.770
tors. eta vs tors. theta energy: -103.558
Dist. restrs. and SS energy: 4.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1054.862483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.862483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.635170 (E_RNA)
where:
Base-Base interactions energy: -687.912
where: short stacking energy: -292.382
Base-Backbone interact. energy: -0.080
local terms energy: -372.643099
where:
bonds (distance) C4'-P energy: -74.286
bonds (distance) P-C4' energy: -74.988
flat angles C4'-P-C4' energy: -70.804
flat angles P-C4'-P energy: -61.849
tors. eta vs tors. theta energy: -90.716
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -884.425982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.425982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.529777 (E_RNA)
where:
Base-Base interactions energy: -547.731
where: short stacking energy: -221.453
Base-Backbone interact. energy: 0.828
local terms energy: -343.626849
where:
bonds (distance) C4'-P energy: -67.420
bonds (distance) P-C4' energy: -81.887
flat angles C4'-P-C4' energy: -74.255
flat angles P-C4'-P energy: -49.369
tors. eta vs tors. theta energy: -70.695
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -897.716476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.716476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.143270 (E_RNA)
where:
Base-Base interactions energy: -556.313
where: short stacking energy: -249.610
Base-Backbone interact. energy: 0.598
local terms energy: -347.427722
where:
bonds (distance) C4'-P energy: -70.642
bonds (distance) P-C4' energy: -74.880
flat angles C4'-P-C4' energy: -79.085
flat angles P-C4'-P energy: -48.894
tors. eta vs tors. theta energy: -73.926
Dist. restrs. and SS energy: 5.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -816.985276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.985276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.857779 (E_RNA)
where:
Base-Base interactions energy: -522.322
where: short stacking energy: -224.751
Base-Backbone interact. energy: -1.094
local terms energy: -298.442132
where:
bonds (distance) C4'-P energy: -63.184
bonds (distance) P-C4' energy: -59.082
flat angles C4'-P-C4' energy: -73.748
flat angles P-C4'-P energy: -33.370
tors. eta vs tors. theta energy: -69.058
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: 9, replica: 7
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -761.338352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.338352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.517031 (E_RNA)
where:
Base-Base interactions energy: -515.439
where: short stacking energy: -184.128
Base-Backbone interact. energy: -1.889
local terms energy: -250.189188
where:
bonds (distance) C4'-P energy: -62.733
bonds (distance) P-C4' energy: -66.296
flat angles C4'-P-C4' energy: -58.803
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -43.558
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: 1
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -748.553344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.553344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.100281 (E_RNA)
where:
Base-Base interactions energy: -487.147
where: short stacking energy: -203.163
Base-Backbone interact. energy: 0.017
local terms energy: -266.970498
where:
bonds (distance) C4'-P energy: -67.704
bonds (distance) P-C4' energy: -43.256
flat angles C4'-P-C4' energy: -71.099
flat angles P-C4'-P energy: -28.654
tors. eta vs tors. theta energy: -56.258
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: 1, replica: 4
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1335.145578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.145578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.770117 (E_RNA)
where:
Base-Base interactions energy: -920.222
where: short stacking energy: -357.605
Base-Backbone interact. energy: -1.997
local terms energy: -416.550768
where:
bonds (distance) C4'-P energy: -71.564
bonds (distance) P-C4' energy: -68.351
flat angles C4'-P-C4' energy: -90.158
flat angles P-C4'-P energy: -64.432
tors. eta vs tors. theta energy: -122.045
Dist. restrs. and SS energy: 3.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1263.952534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.952534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.918621 (E_RNA)
where:
Base-Base interactions energy: -851.532
where: short stacking energy: -318.511
Base-Backbone interact. energy: -2.479
local terms energy: -413.907909
where:
bonds (distance) C4'-P energy: -76.940
bonds (distance) P-C4' energy: -70.162
flat angles C4'-P-C4' energy: -89.423
flat angles P-C4'-P energy: -66.354
tors. eta vs tors. theta energy: -111.029
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1181.243703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.243703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.527293 (E_RNA)
where:
Base-Base interactions energy: -780.426
where: short stacking energy: -315.710
Base-Backbone interact. energy: 0.179
local terms energy: -405.280665
where:
bonds (distance) C4'-P energy: -83.457
bonds (distance) P-C4' energy: -79.887
flat angles C4'-P-C4' energy: -85.895
flat angles P-C4'-P energy: -49.215
tors. eta vs tors. theta energy: -106.826
Dist. restrs. and SS energy: 4.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1124.324562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.324562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.743379 (E_RNA)
where:
Base-Base interactions energy: -747.907
where: short stacking energy: -294.178
Base-Backbone interact. energy: -0.065
local terms energy: -380.771309
where:
bonds (distance) C4'-P energy: -65.270
bonds (distance) P-C4' energy: -75.902
flat angles C4'-P-C4' energy: -86.532
flat angles P-C4'-P energy: -56.147
tors. eta vs tors. theta energy: -96.920
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: 5, replica: 6
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1038.768035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.768035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.578388 (E_RNA)
where:
Base-Base interactions energy: -663.408
where: short stacking energy: -281.959
Base-Backbone interact. energy: -0.186
local terms energy: -378.984355
where:
bonds (distance) C4'-P energy: -74.949
bonds (distance) P-C4' energy: -71.731
flat angles C4'-P-C4' energy: -84.228
flat angles P-C4'-P energy: -55.601
tors. eta vs tors. theta energy: -92.476
Dist. restrs. and SS energy: 3.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -902.438889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.438889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.580971 (E_RNA)
where:
Base-Base interactions energy: -603.620
where: short stacking energy: -235.822
Base-Backbone interact. energy: -0.706
local terms energy: -304.254911
where:
bonds (distance) C4'-P energy: -54.538
bonds (distance) P-C4' energy: -68.721
flat angles C4'-P-C4' energy: -64.680
flat angles P-C4'-P energy: -42.817
tors. eta vs tors. theta energy: -73.498
Dist. restrs. and SS energy: 6.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -884.900656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.900656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.410027 (E_RNA)
where:
Base-Base interactions energy: -546.969
where: short stacking energy: -224.454
Base-Backbone interact. energy: -1.193
local terms energy: -339.247811
where:
bonds (distance) C4'-P energy: -76.253
bonds (distance) P-C4' energy: -71.460
flat angles C4'-P-C4' energy: -71.916
flat angles P-C4'-P energy: -44.011
tors. eta vs tors. theta energy: -75.608
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: 8, replica: 10
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -851.802485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.802485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.310425 (E_RNA)
where:
Base-Base interactions energy: -545.266
where: short stacking energy: -219.922
Base-Backbone interact. energy: 1.057
local terms energy: -311.101687
where:
bonds (distance) C4'-P energy: -59.427
bonds (distance) P-C4' energy: -70.693
flat angles C4'-P-C4' energy: -64.184
flat angles P-C4'-P energy: -50.595
tors. eta vs tors. theta energy: -66.202
Dist. restrs. and SS energy: 3.508 (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: 7
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -693.631541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.631541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.093885 (E_RNA)
where:
Base-Base interactions energy: -430.592
where: short stacking energy: -175.601
Base-Backbone interact. energy: 0.107
local terms energy: -268.608891
where:
bonds (distance) C4'-P energy: -51.559
bonds (distance) P-C4' energy: -64.799
flat angles C4'-P-C4' energy: -75.215
flat angles P-C4'-P energy: -32.245
tors. eta vs tors. theta energy: -44.792
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: 1
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -782.200521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.200521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.742113 (E_RNA)
where:
Base-Base interactions energy: -519.169
where: short stacking energy: -205.061
Base-Backbone interact. energy: -0.932
local terms energy: -265.641377
where:
bonds (distance) C4'-P energy: -58.711
bonds (distance) P-C4' energy: -45.303
flat angles C4'-P-C4' energy: -60.771
flat angles P-C4'-P energy: -47.153
tors. eta vs tors. theta energy: -53.704
Dist. restrs. and SS energy: 3.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1328.224112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.224112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.565785 (E_RNA)
where:
Base-Base interactions energy: -903.353
where: short stacking energy: -342.278
Base-Backbone interact. energy: -3.985
local terms energy: -425.227594
where:
bonds (distance) C4'-P energy: -71.343
bonds (distance) P-C4' energy: -81.748
flat angles C4'-P-C4' energy: -89.561
flat angles P-C4'-P energy: -57.993
tors. eta vs tors. theta energy: -124.583
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1246.869284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.869284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.278162 (E_RNA)
where:
Base-Base interactions energy: -859.792
where: short stacking energy: -311.880
Base-Backbone interact. energy: -1.936
local terms energy: -389.550198
where:
bonds (distance) C4'-P energy: -67.660
bonds (distance) P-C4' energy: -76.985
flat angles C4'-P-C4' energy: -81.086
flat angles P-C4'-P energy: -57.706
tors. eta vs tors. theta energy: -106.113
Dist. restrs. and SS energy: 4.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1226.071657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.071657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.486698 (E_RNA)
where:
Base-Base interactions energy: -830.474
where: short stacking energy: -342.077
Base-Backbone interact. energy: -1.310
local terms energy: -399.703204
where:
bonds (distance) C4'-P energy: -72.905
bonds (distance) P-C4' energy: -79.704
flat angles C4'-P-C4' energy: -78.375
flat angles P-C4'-P energy: -52.668
tors. eta vs tors. theta energy: -116.051
Dist. restrs. and SS energy: 5.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1125.102553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.102553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.218233 (E_RNA)
where:
Base-Base interactions energy: -750.808
where: short stacking energy: -311.627
Base-Backbone interact. energy: -0.018
local terms energy: -378.392459
where:
bonds (distance) C4'-P energy: -64.500
bonds (distance) P-C4' energy: -76.817
flat angles C4'-P-C4' energy: -85.948
flat angles P-C4'-P energy: -49.677
tors. eta vs tors. theta energy: -101.450
Dist. restrs. and SS energy: 4.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1029.700430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.700430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.004256 (E_RNA)
where:
Base-Base interactions energy: -664.873
where: short stacking energy: -282.955
Base-Backbone interact. energy: -2.381
local terms energy: -365.750875
where:
bonds (distance) C4'-P energy: -56.924
bonds (distance) P-C4' energy: -78.331
flat angles C4'-P-C4' energy: -83.083
flat angles P-C4'-P energy: -56.824
tors. eta vs tors. theta energy: -90.588
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -908.523310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.523310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.562459 (E_RNA)
where:
Base-Base interactions energy: -567.023
where: short stacking energy: -238.906
Base-Backbone interact. energy: -0.855
local terms energy: -345.684086
where:
bonds (distance) C4'-P energy: -71.004
bonds (distance) P-C4' energy: -64.970
flat angles C4'-P-C4' energy: -86.229
flat angles P-C4'-P energy: -45.772
tors. eta vs tors. theta energy: -77.710
Dist. restrs. and SS energy: 5.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -860.843577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.843577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.475256 (E_RNA)
where:
Base-Base interactions energy: -567.057
where: short stacking energy: -238.170
Base-Backbone interact. energy: 0.011
local terms energy: -299.429255
where:
bonds (distance) C4'-P energy: -57.138
bonds (distance) P-C4' energy: -58.844
flat angles C4'-P-C4' energy: -64.279
flat angles P-C4'-P energy: -47.962
tors. eta vs tors. theta energy: -71.205
Dist. restrs. and SS energy: 5.632 (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: 10
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -877.314319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.314319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.799759 (E_RNA)
where:
Base-Base interactions energy: -543.065
where: short stacking energy: -235.714
Base-Backbone interact. energy: 1.738
local terms energy: -340.473135
where:
bonds (distance) C4'-P energy: -69.027
bonds (distance) P-C4' energy: -79.364
flat angles C4'-P-C4' energy: -67.027
flat angles P-C4'-P energy: -59.204
tors. eta vs tors. theta energy: -65.851
Dist. restrs. and SS energy: 4.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -735.516189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.516189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.407092 (E_RNA)
where:
Base-Base interactions energy: -464.322
where: short stacking energy: -184.451
Base-Backbone interact. energy: -2.315
local terms energy: -274.770256
where:
bonds (distance) C4'-P energy: -61.224
bonds (distance) P-C4' energy: -65.192
flat angles C4'-P-C4' energy: -70.395
flat angles P-C4'-P energy: -32.339
tors. eta vs tors. theta energy: -45.621
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: 10, replica: 1
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -762.244064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.244064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.057759 (E_RNA)
where:
Base-Base interactions energy: -506.106
where: short stacking energy: -200.444
Base-Backbone interact. energy: -1.529
local terms energy: -263.421850
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -77.799
flat angles C4'-P-C4' energy: -67.998
flat angles P-C4'-P energy: -37.182
tors. eta vs tors. theta energy: -52.111
Dist. restrs. and SS energy: 8.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1301.587733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.587733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.858544 (E_RNA)
where:
Base-Base interactions energy: -875.480
where: short stacking energy: -350.203
Base-Backbone interact. energy: -1.631
local terms energy: -429.746906
where:
bonds (distance) C4'-P energy: -84.280
bonds (distance) P-C4' energy: -74.433
flat angles C4'-P-C4' energy: -87.357
flat angles P-C4'-P energy: -62.661
tors. eta vs tors. theta energy: -121.016
Dist. restrs. and SS energy: 5.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1277.384689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.384689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.049685 (E_RNA)
where:
Base-Base interactions energy: -873.068
where: short stacking energy: -323.282
Base-Backbone interact. energy: -6.200
local terms energy: -402.782321
where:
bonds (distance) C4'-P energy: -66.139
bonds (distance) P-C4' energy: -81.476
flat angles C4'-P-C4' energy: -89.425
flat angles P-C4'-P energy: -59.429
tors. eta vs tors. theta energy: -106.314
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1205.641596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.641596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.393654 (E_RNA)
where:
Base-Base interactions energy: -818.603
where: short stacking energy: -333.238
Base-Backbone interact. energy: 0.375
local terms energy: -392.165737
where:
bonds (distance) C4'-P energy: -80.864
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -89.264
flat angles P-C4'-P energy: -54.970
tors. eta vs tors. theta energy: -110.054
Dist. restrs. and SS energy: 4.752 (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: 8
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1151.262007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.262007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.213901 (E_RNA)
where:
Base-Base interactions energy: -773.594
where: short stacking energy: -318.544
Base-Backbone interact. energy: -1.230
local terms energy: -380.389767
where:
bonds (distance) C4'-P energy: -70.704
bonds (distance) P-C4' energy: -77.847
flat angles C4'-P-C4' energy: -80.719
flat angles P-C4'-P energy: -49.841
tors. eta vs tors. theta energy: -101.279
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: 5, replica: 6
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1025.090527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.090527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.417539 (E_RNA)
where:
Base-Base interactions energy: -663.128
where: short stacking energy: -264.551
Base-Backbone interact. energy: 0.130
local terms energy: -369.420104
where:
bonds (distance) C4'-P energy: -81.091
bonds (distance) P-C4' energy: -69.061
flat angles C4'-P-C4' energy: -68.450
flat angles P-C4'-P energy: -56.952
tors. eta vs tors. theta energy: -93.866
Dist. restrs. and SS energy: 7.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -915.600193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.600193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.670718 (E_RNA)
where:
Base-Base interactions energy: -585.575
where: short stacking energy: -227.675
Base-Backbone interact. energy: -0.791
local terms energy: -333.304180
where:
bonds (distance) C4'-P energy: -72.538
bonds (distance) P-C4' energy: -73.770
flat angles C4'-P-C4' energy: -69.881
flat angles P-C4'-P energy: -45.258
tors. eta vs tors. theta energy: -71.858
Dist. restrs. and SS energy: 4.071 (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: 10
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -893.971688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.971688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.505065 (E_RNA)
where:
Base-Base interactions energy: -590.096
where: short stacking energy: -222.927
Base-Backbone interact. energy: -0.243
local terms energy: -308.166399
where:
bonds (distance) C4'-P energy: -60.537
bonds (distance) P-C4' energy: -68.803
flat angles C4'-P-C4' energy: -68.971
flat angles P-C4'-P energy: -43.117
tors. eta vs tors. theta energy: -66.738
Dist. restrs. and SS energy: 4.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -834.892413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.892413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.613707 (E_RNA)
where:
Base-Base interactions energy: -515.909
where: short stacking energy: -205.100
Base-Backbone interact. energy: -1.082
local terms energy: -323.622647
where:
bonds (distance) C4'-P energy: -75.932
bonds (distance) P-C4' energy: -60.740
flat angles C4'-P-C4' energy: -82.732
flat angles P-C4'-P energy: -44.917
tors. eta vs tors. theta energy: -59.302
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: 9, replica: 1
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -792.058345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.058345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.258612 (E_RNA)
where:
Base-Base interactions energy: -513.181
where: short stacking energy: -204.783
Base-Backbone interact. energy: 0.929
local terms energy: -284.006598
where:
bonds (distance) C4'-P energy: -58.263
bonds (distance) P-C4' energy: -61.395
flat angles C4'-P-C4' energy: -68.891
flat angles P-C4'-P energy: -34.292
tors. eta vs tors. theta energy: -61.167
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: 10, replica: 7
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -677.436893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.436893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.888357 (E_RNA)
where:
Base-Base interactions energy: -447.130
where: short stacking energy: -185.562
Base-Backbone interact. energy: 2.430
local terms energy: -241.188807
where:
bonds (distance) C4'-P energy: -59.456
bonds (distance) P-C4' energy: -41.435
flat angles C4'-P-C4' energy: -54.604
flat angles P-C4'-P energy: -32.258
tors. eta vs tors. theta energy: -53.436
Dist. restrs. and SS energy: 8.451 (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: 4
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1350.064902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.064902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.795825 (E_RNA)
where:
Base-Base interactions energy: -916.599
where: short stacking energy: -377.111
Base-Backbone interact. energy: -1.275
local terms energy: -435.922397
where:
bonds (distance) C4'-P energy: -72.579
bonds (distance) P-C4' energy: -77.126
flat angles C4'-P-C4' energy: -92.152
flat angles P-C4'-P energy: -69.339
tors. eta vs tors. theta energy: -124.726
Dist. restrs. and SS energy: 3.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1294.677353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.677353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.740081 (E_RNA)
where:
Base-Base interactions energy: -896.061
where: short stacking energy: -326.527
Base-Backbone interact. energy: -2.011
local terms energy: -400.667581
where:
bonds (distance) C4'-P energy: -73.267
bonds (distance) P-C4' energy: -75.013
flat angles C4'-P-C4' energy: -85.174
flat angles P-C4'-P energy: -62.057
tors. eta vs tors. theta energy: -105.156
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: 3, replica: 9
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1190.045365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.045365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.987544 (E_RNA)
where:
Base-Base interactions energy: -807.921
where: short stacking energy: -324.273
Base-Backbone interact. energy: 1.097
local terms energy: -391.163732
where:
bonds (distance) C4'-P energy: -64.740
bonds (distance) P-C4' energy: -79.976
flat angles C4'-P-C4' energy: -86.883
flat angles P-C4'-P energy: -58.605
tors. eta vs tors. theta energy: -100.960
Dist. restrs. and SS energy: 7.942 (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: 321
Temperature: 1.050000
Total energy: -1114.173919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.173919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.994489 (E_RNA)
where:
Base-Base interactions energy: -734.344
where: short stacking energy: -290.932
Base-Backbone interact. energy: -0.855
local terms energy: -385.794713
where:
bonds (distance) C4'-P energy: -66.438
bonds (distance) P-C4' energy: -86.525
flat angles C4'-P-C4' energy: -81.910
flat angles P-C4'-P energy: -54.827
tors. eta vs tors. theta energy: -96.095
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: 6
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1025.501750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.501750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.835189 (E_RNA)
where:
Base-Base interactions energy: -684.964
where: short stacking energy: -262.517
Base-Backbone interact. energy: -0.970
local terms energy: -343.901095
where:
bonds (distance) C4'-P energy: -53.222
bonds (distance) P-C4' energy: -75.853
flat angles C4'-P-C4' energy: -74.617
flat angles P-C4'-P energy: -50.176
tors. eta vs tors. theta energy: -90.033
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: 6, replica: 2
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -916.329400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.329400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.546755 (E_RNA)
where:
Base-Base interactions energy: -592.977
where: short stacking energy: -237.733
Base-Backbone interact. energy: -0.378
local terms energy: -327.191080
where:
bonds (distance) C4'-P energy: -68.939
bonds (distance) P-C4' energy: -68.149
flat angles C4'-P-C4' energy: -68.076
flat angles P-C4'-P energy: -44.593
tors. eta vs tors. theta energy: -77.434
Dist. restrs. and SS energy: 4.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -901.763031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.763031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.497986 (E_RNA)
where:
Base-Base interactions energy: -577.347
where: short stacking energy: -261.261
Base-Backbone interact. energy: 2.206
local terms energy: -330.356489
where:
bonds (distance) C4'-P energy: -66.581
bonds (distance) P-C4' energy: -77.583
flat angles C4'-P-C4' energy: -72.310
flat angles P-C4'-P energy: -35.907
tors. eta vs tors. theta energy: -77.976
Dist. restrs. and SS energy: 3.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -831.903117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.903117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.219716 (E_RNA)
where:
Base-Base interactions energy: -541.590
where: short stacking energy: -216.258
Base-Backbone interact. energy: 0.287
local terms energy: -294.916609
where:
bonds (distance) C4'-P energy: -69.311
bonds (distance) P-C4' energy: -58.152
flat angles C4'-P-C4' energy: -60.587
flat angles P-C4'-P energy: -39.690
tors. eta vs tors. theta energy: -67.176
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -795.289773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.289773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.698544 (E_RNA)
where:
Base-Base interactions energy: -512.603
where: short stacking energy: -211.243
Base-Backbone interact. energy: -0.912
local terms energy: -287.184200
where:
bonds (distance) C4'-P energy: -53.981
bonds (distance) P-C4' energy: -70.463
flat angles C4'-P-C4' energy: -69.517
flat angles P-C4'-P energy: -33.588
tors. eta vs tors. theta energy: -59.635
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: 10, replica: 7
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -636.941364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.941364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.676610 (E_RNA)
where:
Base-Base interactions energy: -402.749
where: short stacking energy: -168.577
Base-Backbone interact. energy: 1.377
local terms energy: -240.305254
where:
bonds (distance) C4'-P energy: -55.924
bonds (distance) P-C4' energy: -49.360
flat angles C4'-P-C4' energy: -66.526
flat angles P-C4'-P energy: -28.976
tors. eta vs tors. theta energy: -39.519
Dist. restrs. and SS energy: 4.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1321.409723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.409723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.957803 (E_RNA)
where:
Base-Base interactions energy: -911.375
where: short stacking energy: -357.448
Base-Backbone interact. energy: -0.576
local terms energy: -415.007571
where:
bonds (distance) C4'-P energy: -81.142
bonds (distance) P-C4' energy: -78.790
flat angles C4'-P-C4' energy: -79.882
flat angles P-C4'-P energy: -54.120
tors. eta vs tors. theta energy: -121.074
Dist. restrs. and SS energy: 5.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1283.984402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.984402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.901602 (E_RNA)
where:
Base-Base interactions energy: -881.355
where: short stacking energy: -322.493
Base-Backbone interact. energy: -1.781
local terms energy: -405.765574
where:
bonds (distance) C4'-P energy: -70.682
bonds (distance) P-C4' energy: -73.598
flat angles C4'-P-C4' energy: -88.456
flat angles P-C4'-P energy: -61.283
tors. eta vs tors. theta energy: -111.746
Dist. restrs. and SS energy: 4.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1171.356909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.356909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.809102 (E_RNA)
where:
Base-Base interactions energy: -792.748
where: short stacking energy: -325.180
Base-Backbone interact. energy: -1.857
local terms energy: -381.204389
where:
bonds (distance) C4'-P energy: -67.480
bonds (distance) P-C4' energy: -75.160
flat angles C4'-P-C4' energy: -82.397
flat angles P-C4'-P energy: -58.949
tors. eta vs tors. theta energy: -97.218
Dist. restrs. and SS energy: 4.452 (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: 8
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1108.512257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.512257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.036661 (E_RNA)
where:
Base-Base interactions energy: -755.969
where: short stacking energy: -312.234
Base-Backbone interact. energy: -1.127
local terms energy: -354.940595
where:
bonds (distance) C4'-P energy: -55.409
bonds (distance) P-C4' energy: -70.397
flat angles C4'-P-C4' energy: -79.881
flat angles P-C4'-P energy: -52.143
tors. eta vs tors. theta energy: -97.111
Dist. restrs. and SS energy: 3.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1034.406747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.406747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.639754 (E_RNA)
where:
Base-Base interactions energy: -685.666
where: short stacking energy: -274.099
Base-Backbone interact. energy: -1.189
local terms energy: -351.785080
where:
bonds (distance) C4'-P energy: -74.473
bonds (distance) P-C4' energy: -69.482
flat angles C4'-P-C4' energy: -82.274
flat angles P-C4'-P energy: -39.583
tors. eta vs tors. theta energy: -85.974
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: 6, replica: 2
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -933.502327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.502327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.677630 (E_RNA)
where:
Base-Base interactions energy: -604.747
where: short stacking energy: -254.308
Base-Backbone interact. energy: -0.108
local terms energy: -332.823186
where:
bonds (distance) C4'-P energy: -75.740
bonds (distance) P-C4' energy: -57.284
flat angles C4'-P-C4' energy: -67.811
flat angles P-C4'-P energy: -52.887
tors. eta vs tors. theta energy: -79.101
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -852.496454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.496454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.158994 (E_RNA)
where:
Base-Base interactions energy: -552.987
where: short stacking energy: -221.604
Base-Backbone interact. energy: -0.354
local terms energy: -302.818547
where:
bonds (distance) C4'-P energy: -71.990
bonds (distance) P-C4' energy: -64.509
flat angles C4'-P-C4' energy: -59.232
flat angles P-C4'-P energy: -43.688
tors. eta vs tors. theta energy: -63.400
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -839.573428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.573428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.897330 (E_RNA)
where:
Base-Base interactions energy: -535.075
where: short stacking energy: -215.295
Base-Backbone interact. energy: 0.135
local terms energy: -307.957383
where:
bonds (distance) C4'-P energy: -61.410
bonds (distance) P-C4' energy: -65.584
flat angles C4'-P-C4' energy: -68.849
flat angles P-C4'-P energy: -50.198
tors. eta vs tors. theta energy: -61.916
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -769.766230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.766230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.826599 (E_RNA)
where:
Base-Base interactions energy: -507.117
where: short stacking energy: -199.344
Base-Backbone interact. energy: 2.138
local terms energy: -275.847509
where:
bonds (distance) C4'-P energy: -70.633
bonds (distance) P-C4' energy: -67.875
flat angles C4'-P-C4' energy: -41.796
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -57.743
Dist. restrs. and SS energy: 11.060 (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: 7
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -641.325471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.325471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.520994 (E_RNA)
where:
Base-Base interactions energy: -389.355
where: short stacking energy: -155.256
Base-Backbone interact. energy: 2.602
local terms energy: -262.767856
where:
bonds (distance) C4'-P energy: -58.070
bonds (distance) P-C4' energy: -56.300
flat angles C4'-P-C4' energy: -62.431
flat angles P-C4'-P energy: -51.416
tors. eta vs tors. theta energy: -34.551
Dist. restrs. and SS energy: 8.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1338.856969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.856969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.108396 (E_RNA)
where:
Base-Base interactions energy: -906.245
where: short stacking energy: -369.765
Base-Backbone interact. energy: -0.746
local terms energy: -436.117709
where:
bonds (distance) C4'-P energy: -79.030
bonds (distance) P-C4' energy: -88.843
flat angles C4'-P-C4' energy: -83.898
flat angles P-C4'-P energy: -61.018
tors. eta vs tors. theta energy: -123.329
Dist. restrs. and SS energy: 4.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1267.406954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.406954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.563856 (E_RNA)
where:
Base-Base interactions energy: -873.047
where: short stacking energy: -325.674
Base-Backbone interact. energy: -2.518
local terms energy: -396.999525
where:
bonds (distance) C4'-P energy: -79.302
bonds (distance) P-C4' energy: -72.950
flat angles C4'-P-C4' energy: -87.662
flat angles P-C4'-P energy: -54.677
tors. eta vs tors. theta energy: -102.409
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1168.160893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.160893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.828095 (E_RNA)
where:
Base-Base interactions energy: -780.391
where: short stacking energy: -324.083
Base-Backbone interact. energy: -0.971
local terms energy: -391.466524
where:
bonds (distance) C4'-P energy: -74.818
bonds (distance) P-C4' energy: -65.941
flat angles C4'-P-C4' energy: -87.919
flat angles P-C4'-P energy: -51.052
tors. eta vs tors. theta energy: -111.737
Dist. restrs. and SS energy: 4.667 (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: 6
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1057.695624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.695624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.032640 (E_RNA)
where:
Base-Base interactions energy: -681.490
where: short stacking energy: -292.965
Base-Backbone interact. energy: -2.137
local terms energy: -377.405470
where:
bonds (distance) C4'-P energy: -71.513
bonds (distance) P-C4' energy: -80.731
flat angles C4'-P-C4' energy: -76.664
flat angles P-C4'-P energy: -50.868
tors. eta vs tors. theta energy: -97.629
Dist. restrs. and SS energy: 3.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1086.570481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.570481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.900798 (E_RNA)
where:
Base-Base interactions energy: -715.795
where: short stacking energy: -284.366
Base-Backbone interact. energy: -2.591
local terms energy: -372.514493
where:
bonds (distance) C4'-P energy: -70.268
bonds (distance) P-C4' energy: -79.024
flat angles C4'-P-C4' energy: -81.552
flat angles P-C4'-P energy: -49.685
tors. eta vs tors. theta energy: -91.986
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -913.573225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.573225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.390628 (E_RNA)
where:
Base-Base interactions energy: -567.734
where: short stacking energy: -235.786
Base-Backbone interact. energy: -0.923
local terms energy: -349.733487
where:
bonds (distance) C4'-P energy: -73.227
bonds (distance) P-C4' energy: -71.724
flat angles C4'-P-C4' energy: -79.059
flat angles P-C4'-P energy: -57.264
tors. eta vs tors. theta energy: -68.460
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -887.094581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.094581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.150660 (E_RNA)
where:
Base-Base interactions energy: -572.747
where: short stacking energy: -243.155
Base-Backbone interact. energy: 0.251
local terms energy: -317.654946
where:
bonds (distance) C4'-P energy: -59.238
bonds (distance) P-C4' energy: -67.831
flat angles C4'-P-C4' energy: -75.101
flat angles P-C4'-P energy: -45.658
tors. eta vs tors. theta energy: -69.827
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: 8, replica: 5
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -848.380587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.380587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.732713 (E_RNA)
where:
Base-Base interactions energy: -532.310
where: short stacking energy: -235.978
Base-Backbone interact. energy: 4.838
local terms energy: -325.260802
where:
bonds (distance) C4'-P energy: -66.006
bonds (distance) P-C4' energy: -70.725
flat angles C4'-P-C4' energy: -74.911
flat angles P-C4'-P energy: -49.311
tors. eta vs tors. theta energy: -64.308
Dist. restrs. and SS energy: 4.352 (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: 323
Temperature: 1.300000
Total energy: -816.688534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.688534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.759042 (E_RNA)
where:
Base-Base interactions energy: -508.337
where: short stacking energy: -203.152
Base-Backbone interact. energy: 0.789
local terms energy: -314.211408
where:
bonds (distance) C4'-P energy: -79.154
bonds (distance) P-C4' energy: -70.369
flat angles C4'-P-C4' energy: -64.290
flat angles P-C4'-P energy: -36.497
tors. eta vs tors. theta energy: -63.901
Dist. restrs. and SS energy: 5.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -688.008324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.008324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.226367 (E_RNA)
where:
Base-Base interactions energy: -445.762
where: short stacking energy: -159.246
Base-Backbone interact. energy: -0.502
local terms energy: -248.962371
where:
bonds (distance) C4'-P energy: -53.922
bonds (distance) P-C4' energy: -62.821
flat angles C4'-P-C4' energy: -60.681
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -44.787
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: 1, replica: 4
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1333.463431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.463431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.586789 (E_RNA)
where:
Base-Base interactions energy: -891.304
where: short stacking energy: -363.040
Base-Backbone interact. energy: -1.393
local terms energy: -444.889463
where:
bonds (distance) C4'-P energy: -76.595
bonds (distance) P-C4' energy: -85.574
flat angles C4'-P-C4' energy: -95.474
flat angles P-C4'-P energy: -66.176
tors. eta vs tors. theta energy: -121.070
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: 2, replica: 3
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1271.774327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.774327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.685856 (E_RNA)
where:
Base-Base interactions energy: -873.334
where: short stacking energy: -333.821
Base-Backbone interact. energy: -2.571
local terms energy: -399.780170
where:
bonds (distance) C4'-P energy: -69.589
bonds (distance) P-C4' energy: -76.881
flat angles C4'-P-C4' energy: -88.452
flat angles P-C4'-P energy: -56.258
tors. eta vs tors. theta energy: -108.600
Dist. restrs. and SS energy: 3.912 (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: 9
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1195.550028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.550028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.769664 (E_RNA)
where:
Base-Base interactions energy: -812.330
where: short stacking energy: -328.068
Base-Backbone interact. energy: 0.716
local terms energy: -388.155409
where:
bonds (distance) C4'-P energy: -74.576
bonds (distance) P-C4' energy: -81.521
flat angles C4'-P-C4' energy: -74.989
flat angles P-C4'-P energy: -44.686
tors. eta vs tors. theta energy: -112.384
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1082.708194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.708194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.240461 (E_RNA)
where:
Base-Base interactions energy: -723.882
where: short stacking energy: -287.803
Base-Backbone interact. energy: -3.057
local terms energy: -359.301321
where:
bonds (distance) C4'-P energy: -57.371
bonds (distance) P-C4' energy: -73.121
flat angles C4'-P-C4' energy: -86.952
flat angles P-C4'-P energy: -59.313
tors. eta vs tors. theta energy: -82.544
Dist. restrs. and SS energy: 3.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1034.871167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.871167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.683735 (E_RNA)
where:
Base-Base interactions energy: -674.183
where: short stacking energy: -269.000
Base-Backbone interact. energy: -1.286
local terms energy: -363.215069
where:
bonds (distance) C4'-P energy: -75.429
bonds (distance) P-C4' energy: -76.149
flat angles C4'-P-C4' energy: -86.335
flat angles P-C4'-P energy: -46.166
tors. eta vs tors. theta energy: -79.136
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -912.873141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.873141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.976908 (E_RNA)
where:
Base-Base interactions energy: -584.259
where: short stacking energy: -226.536
Base-Backbone interact. energy: -1.216
local terms energy: -332.501707
where:
bonds (distance) C4'-P energy: -57.396
bonds (distance) P-C4' energy: -72.546
flat angles C4'-P-C4' energy: -75.445
flat angles P-C4'-P energy: -55.670
tors. eta vs tors. theta energy: -71.445
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: 7, replica: 10
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -880.085798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.085798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.522108 (E_RNA)
where:
Base-Base interactions energy: -558.143
where: short stacking energy: -235.919
Base-Backbone interact. energy: 0.716
local terms energy: -327.094234
where:
bonds (distance) C4'-P energy: -66.484
bonds (distance) P-C4' energy: -74.153
flat angles C4'-P-C4' energy: -63.637
flat angles P-C4'-P energy: -48.506
tors. eta vs tors. theta energy: -74.315
Dist. restrs. and SS energy: 4.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -803.035935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.035935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.082050 (E_RNA)
where:
Base-Base interactions energy: -500.845
where: short stacking energy: -203.948
Base-Backbone interact. energy: 0.990
local terms energy: -309.227329
where:
bonds (distance) C4'-P energy: -67.972
bonds (distance) P-C4' energy: -73.193
flat angles C4'-P-C4' energy: -66.538
flat angles P-C4'-P energy: -37.349
tors. eta vs tors. theta energy: -64.176
Dist. restrs. and SS energy: 6.046 (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: 1
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -771.751271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.751271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.536934 (E_RNA)
where:
Base-Base interactions energy: -486.383
where: short stacking energy: -192.894
Base-Backbone interact. energy: 2.394
local terms energy: -294.547979
where:
bonds (distance) C4'-P energy: -68.341
bonds (distance) P-C4' energy: -67.687
flat angles C4'-P-C4' energy: -65.230
flat angles P-C4'-P energy: -48.191
tors. eta vs tors. theta energy: -45.100
Dist. restrs. and SS energy: 6.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -698.183847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.183847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.365268 (E_RNA)
where:
Base-Base interactions energy: -436.740
where: short stacking energy: -170.485
Base-Backbone interact. energy: -0.843
local terms energy: -262.782262
where:
bonds (distance) C4'-P energy: -63.750
bonds (distance) P-C4' energy: -58.583
flat angles C4'-P-C4' energy: -60.029
flat angles P-C4'-P energy: -37.191
tors. eta vs tors. theta energy: -43.229
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: 1, replica: 4
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1338.500283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.820361 (E_RNA)
where:
Base-Base interactions energy: -913.527
where: short stacking energy: -372.508
Base-Backbone interact. energy: 0.195
local terms energy: -429.488409
where:
bonds (distance) C4'-P energy: -78.072
bonds (distance) P-C4' energy: -78.904
flat angles C4'-P-C4' energy: -91.082
flat angles P-C4'-P energy: -59.869
tors. eta vs tors. theta energy: -121.561
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: 2, replica: 3
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1295.531900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.531900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.700175 (E_RNA)
where:
Base-Base interactions energy: -889.434
where: short stacking energy: -348.513
Base-Backbone interact. energy: -1.578
local terms energy: -408.687837
where:
bonds (distance) C4'-P energy: -75.545
bonds (distance) P-C4' energy: -81.588
flat angles C4'-P-C4' energy: -92.164
flat angles P-C4'-P energy: -52.215
tors. eta vs tors. theta energy: -107.176
Dist. restrs. and SS energy: 4.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1199.542517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.542517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.792413 (E_RNA)
where:
Base-Base interactions energy: -784.192
where: short stacking energy: -315.659
Base-Backbone interact. energy: 0.986
local terms energy: -420.585892
where:
bonds (distance) C4'-P energy: -84.710
bonds (distance) P-C4' energy: -78.690
flat angles C4'-P-C4' energy: -84.395
flat angles P-C4'-P energy: -65.026
tors. eta vs tors. theta energy: -107.764
Dist. restrs. and SS energy: 4.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1082.003268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.003268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.882866 (E_RNA)
where:
Base-Base interactions energy: -732.944
where: short stacking energy: -290.049
Base-Backbone interact. energy: 0.857
local terms energy: -353.795874
where:
bonds (distance) C4'-P energy: -57.529
bonds (distance) P-C4' energy: -70.102
flat angles C4'-P-C4' energy: -83.130
flat angles P-C4'-P energy: -54.588
tors. eta vs tors. theta energy: -88.447
Dist. restrs. and SS energy: 3.880 (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: 6
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1070.663811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.663811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.662796 (E_RNA)
where:
Base-Base interactions energy: -705.764
where: short stacking energy: -276.084
Base-Backbone interact. energy: 2.238
local terms energy: -371.137316
where:
bonds (distance) C4'-P energy: -79.151
bonds (distance) P-C4' energy: -66.728
flat angles C4'-P-C4' energy: -88.710
flat angles P-C4'-P energy: -54.201
tors. eta vs tors. theta energy: -82.347
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: 6, replica: 2
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -938.142702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.142702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.454692 (E_RNA)
where:
Base-Base interactions energy: -610.031
where: short stacking energy: -258.951
Base-Backbone interact. energy: -3.441
local terms energy: -329.982092
where:
bonds (distance) C4'-P energy: -68.356
bonds (distance) P-C4' energy: -65.453
flat angles C4'-P-C4' energy: -76.594
flat angles P-C4'-P energy: -48.251
tors. eta vs tors. theta energy: -71.328
Dist. restrs. and SS energy: 5.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -882.769138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.769138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.063990 (E_RNA)
where:
Base-Base interactions energy: -592.804
where: short stacking energy: -222.365
Base-Backbone interact. energy: 0.072
local terms energy: -293.332079
where:
bonds (distance) C4'-P energy: -76.274
bonds (distance) P-C4' energy: -63.484
flat angles C4'-P-C4' energy: -50.662
flat angles P-C4'-P energy: -47.518
tors. eta vs tors. theta energy: -55.395
Dist. restrs. and SS energy: 3.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -842.725335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.725335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.300763 (E_RNA)
where:
Base-Base interactions energy: -545.925
where: short stacking energy: -213.922
Base-Backbone interact. energy: -1.400
local terms energy: -300.976157
where:
bonds (distance) C4'-P energy: -46.044
bonds (distance) P-C4' energy: -79.781
flat angles C4'-P-C4' energy: -70.771
flat angles P-C4'-P energy: -47.777
tors. eta vs tors. theta energy: -56.603
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: 9, replica: 1
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -771.117591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.117591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.042645 (E_RNA)
where:
Base-Base interactions energy: -495.349
where: short stacking energy: -202.865
Base-Backbone interact. energy: 0.247
local terms energy: -280.939930
where:
bonds (distance) C4'-P energy: -55.680
bonds (distance) P-C4' energy: -63.896
flat angles C4'-P-C4' energy: -64.131
flat angles P-C4'-P energy: -39.384
tors. eta vs tors. theta energy: -57.849
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: 10, replica: 7
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -641.536368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.536368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.929257 (E_RNA)
where:
Base-Base interactions energy: -381.627
where: short stacking energy: -141.239
Base-Backbone interact. energy: 0.403
local terms energy: -271.704624
where:
bonds (distance) C4'-P energy: -69.869
bonds (distance) P-C4' energy: -63.036
flat angles C4'-P-C4' energy: -60.977
flat angles P-C4'-P energy: -48.715
tors. eta vs tors. theta energy: -29.108
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: 1, replica: 3
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1321.508547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.508547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.430235 (E_RNA)
where:
Base-Base interactions energy: -904.706
where: short stacking energy: -342.372
Base-Backbone interact. energy: -1.618
local terms energy: -419.106671
where:
bonds (distance) C4'-P energy: -68.241
bonds (distance) P-C4' energy: -83.442
flat angles C4'-P-C4' energy: -87.970
flat angles P-C4'-P energy: -70.183
tors. eta vs tors. theta energy: -109.270
Dist. restrs. and SS energy: 3.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1301.487063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.487063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.698187 (E_RNA)
where:
Base-Base interactions energy: -922.048
where: short stacking energy: -361.260
Base-Backbone interact. energy: -1.176
local terms energy: -382.474549
where:
bonds (distance) C4'-P energy: -61.698
bonds (distance) P-C4' energy: -70.216
flat angles C4'-P-C4' energy: -80.374
flat angles P-C4'-P energy: -56.528
tors. eta vs tors. theta energy: -113.658
Dist. restrs. and SS energy: 4.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1200.025971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.025971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.239163 (E_RNA)
where:
Base-Base interactions energy: -815.719
where: short stacking energy: -330.204
Base-Backbone interact. energy: -1.572
local terms energy: -388.947610
where:
bonds (distance) C4'-P energy: -69.018
bonds (distance) P-C4' energy: -81.433
flat angles C4'-P-C4' energy: -78.802
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -109.740
Dist. restrs. and SS energy: 6.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1108.881803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.881803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.593285 (E_RNA)
where:
Base-Base interactions energy: -753.398
where: short stacking energy: -299.070
Base-Backbone interact. energy: -0.581
local terms energy: -358.614748
where:
bonds (distance) C4'-P energy: -73.031
bonds (distance) P-C4' energy: -69.312
flat angles C4'-P-C4' energy: -73.525
flat angles P-C4'-P energy: -57.283
tors. eta vs tors. theta energy: -85.464
Dist. restrs. and SS energy: 3.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1080.057316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.057316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.522954 (E_RNA)
where:
Base-Base interactions energy: -707.032
where: short stacking energy: -296.704
Base-Backbone interact. energy: -0.521
local terms energy: -377.969915
where:
bonds (distance) C4'-P energy: -73.446
bonds (distance) P-C4' energy: -70.639
flat angles C4'-P-C4' energy: -75.828
flat angles P-C4'-P energy: -56.915
tors. eta vs tors. theta energy: -101.143
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: 6, replica: 2
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -946.712802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.712802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.158879 (E_RNA)
where:
Base-Base interactions energy: -632.224
where: short stacking energy: -239.547
Base-Backbone interact. energy: 4.397
local terms energy: -325.331847
where:
bonds (distance) C4'-P energy: -69.544
bonds (distance) P-C4' energy: -70.196
flat angles C4'-P-C4' energy: -64.850
flat angles P-C4'-P energy: -50.850
tors. eta vs tors. theta energy: -69.891
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: 7, replica: 5
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -880.937511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.937511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.149017 (E_RNA)
where:
Base-Base interactions energy: -563.361
where: short stacking energy: -225.494
Base-Backbone interact. energy: 3.154
local terms energy: -325.942421
where:
bonds (distance) C4'-P energy: -68.415
bonds (distance) P-C4' energy: -80.025
flat angles C4'-P-C4' energy: -66.229
flat angles P-C4'-P energy: -44.061
tors. eta vs tors. theta energy: -67.213
Dist. restrs. and SS energy: 5.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -852.127804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.127804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.218268 (E_RNA)
where:
Base-Base interactions energy: -568.690
where: short stacking energy: -192.604
Base-Backbone interact. energy: -1.776
local terms energy: -286.751894
where:
bonds (distance) C4'-P energy: -54.356
bonds (distance) P-C4' energy: -63.042
flat angles C4'-P-C4' energy: -72.799
flat angles P-C4'-P energy: -50.896
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 5.090 (S_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: 326
Temperature: 1.300000
Total energy: -786.124138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.124138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.693673 (E_RNA)
where:
Base-Base interactions energy: -498.500
where: short stacking energy: -194.008
Base-Backbone interact. energy: -0.282
local terms energy: -293.910818
where:
bonds (distance) C4'-P energy: -76.887
bonds (distance) P-C4' energy: -63.219
flat angles C4'-P-C4' energy: -65.008
flat angles P-C4'-P energy: -33.174
tors. eta vs tors. theta energy: -55.622
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -693.239718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.239718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.619425 (E_RNA)
where:
Base-Base interactions energy: -430.647
where: short stacking energy: -162.225
Base-Backbone interact. energy: -2.086
local terms energy: -266.886011
where:
bonds (distance) C4'-P energy: -58.015
bonds (distance) P-C4' energy: -61.968
flat angles C4'-P-C4' energy: -58.430
flat angles P-C4'-P energy: -42.384
tors. eta vs tors. theta energy: -46.090
Dist. restrs. and SS energy: 6.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1315.227062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.227062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.659815 (E_RNA)
where:
Base-Base interactions energy: -896.655
where: short stacking energy: -320.972
Base-Backbone interact. energy: -2.770
local terms energy: -419.235357
where:
bonds (distance) C4'-P energy: -80.926
bonds (distance) P-C4' energy: -79.386
flat angles C4'-P-C4' energy: -89.205
flat angles P-C4'-P energy: -58.207
tors. eta vs tors. theta energy: -111.512
Dist. restrs. and SS energy: 3.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1300.684433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.684433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.588784 (E_RNA)
where:
Base-Base interactions energy: -892.344
where: short stacking energy: -347.669
Base-Backbone interact. energy: -0.741
local terms energy: -413.503426
where:
bonds (distance) C4'-P energy: -71.796
bonds (distance) P-C4' energy: -72.052
flat angles C4'-P-C4' energy: -83.707
flat angles P-C4'-P energy: -58.974
tors. eta vs tors. theta energy: -126.974
Dist. restrs. and SS energy: 5.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1190.211094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.211094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.675943 (E_RNA)
where:
Base-Base interactions energy: -800.437
where: short stacking energy: -324.900
Base-Backbone interact. energy: -1.107
local terms energy: -393.132000
where:
bonds (distance) C4'-P energy: -66.423
bonds (distance) P-C4' energy: -83.693
flat angles C4'-P-C4' energy: -83.485
flat angles P-C4'-P energy: -53.587
tors. eta vs tors. theta energy: -105.945
Dist. restrs. and SS energy: 4.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1114.654344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.654344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.983670 (E_RNA)
where:
Base-Base interactions energy: -747.576
where: short stacking energy: -314.059
Base-Backbone interact. energy: -1.630
local terms energy: -369.778325
where:
bonds (distance) C4'-P energy: -65.386
bonds (distance) P-C4' energy: -61.089
flat angles C4'-P-C4' energy: -83.366
flat angles P-C4'-P energy: -53.945
tors. eta vs tors. theta energy: -105.992
Dist. restrs. and SS energy: 4.329 (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: 6
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1061.370987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.370987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.350787 (E_RNA)
where:
Base-Base interactions energy: -685.980
where: short stacking energy: -298.833
Base-Backbone interact. energy: -2.093
local terms energy: -378.277053
where:
bonds (distance) C4'-P energy: -68.551
bonds (distance) P-C4' energy: -70.554
flat angles C4'-P-C4' energy: -79.703
flat angles P-C4'-P energy: -54.274
tors. eta vs tors. theta energy: -105.194
Dist. restrs. and SS energy: 4.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -884.530547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.034542 (E_RNA)
where:
Base-Base interactions energy: -556.316
where: short stacking energy: -225.358
Base-Backbone interact. energy: -1.600
local terms energy: -333.118368
where:
bonds (distance) C4'-P energy: -75.229
bonds (distance) P-C4' energy: -85.421
flat angles C4'-P-C4' energy: -62.281
flat angles P-C4'-P energy: -49.579
tors. eta vs tors. theta energy: -60.608
Dist. restrs. and SS energy: 6.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -867.960576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.310053 (E_RNA)
where:
Base-Base interactions energy: -557.345
where: short stacking energy: -245.289
Base-Backbone interact. energy: 0.795
local terms energy: -317.759666
where:
bonds (distance) C4'-P energy: -73.432
bonds (distance) P-C4' energy: -68.926
flat angles C4'-P-C4' energy: -70.327
flat angles P-C4'-P energy: -47.068
tors. eta vs tors. theta energy: -58.007
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -836.762741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.762741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.222409 (E_RNA)
where:
Base-Base interactions energy: -539.060
where: short stacking energy: -225.207
Base-Backbone interact. energy: -0.956
local terms energy: -300.206691
where:
bonds (distance) C4'-P energy: -62.392
bonds (distance) P-C4' energy: -61.863
flat angles C4'-P-C4' energy: -62.046
flat angles P-C4'-P energy: -43.951
tors. eta vs tors. theta energy: -69.955
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: 9, replica: 10
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -808.740705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.740705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.721541 (E_RNA)
where:
Base-Base interactions energy: -518.880
where: short stacking energy: -209.035
Base-Backbone interact. energy: -1.520
local terms energy: -290.321150
where:
bonds (distance) C4'-P energy: -53.072
bonds (distance) P-C4' energy: -65.291
flat angles C4'-P-C4' energy: -75.806
flat angles P-C4'-P energy: -36.837
tors. eta vs tors. theta energy: -59.315
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -656.439567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.439567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.887336 (E_RNA)
where:
Base-Base interactions energy: -403.748
where: short stacking energy: -170.448
Base-Backbone interact. energy: 2.203
local terms energy: -265.342756
where:
bonds (distance) C4'-P energy: -53.602
bonds (distance) P-C4' energy: -67.190
flat angles C4'-P-C4' energy: -65.311
flat angles P-C4'-P energy: -45.691
tors. eta vs tors. theta energy: -33.549
Dist. restrs. and SS energy: 10.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1336.560623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.560623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.738084 (E_RNA)
where:
Base-Base interactions energy: -927.658
where: short stacking energy: -363.158
Base-Backbone interact. energy: 3.242
local terms energy: -416.322122
where:
bonds (distance) C4'-P energy: -70.820
bonds (distance) P-C4' energy: -79.734
flat angles C4'-P-C4' energy: -89.990
flat angles P-C4'-P energy: -52.663
tors. eta vs tors. theta energy: -123.116
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: 2, replica: 3
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1282.747900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.747900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.097636 (E_RNA)
where:
Base-Base interactions energy: -869.595
where: short stacking energy: -324.229
Base-Backbone interact. energy: -2.646
local terms energy: -414.856184
where:
bonds (distance) C4'-P energy: -84.240
bonds (distance) P-C4' energy: -75.739
flat angles C4'-P-C4' energy: -78.442
flat angles P-C4'-P energy: -65.463
tors. eta vs tors. theta energy: -110.972
Dist. restrs. and SS energy: 4.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1174.214490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.214490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.726623 (E_RNA)
where:
Base-Base interactions energy: -795.615
where: short stacking energy: -331.866
Base-Backbone interact. energy: -1.936
local terms energy: -381.175708
where:
bonds (distance) C4'-P energy: -72.758
bonds (distance) P-C4' energy: -68.787
flat angles C4'-P-C4' energy: -74.444
flat angles P-C4'-P energy: -53.509
tors. eta vs tors. theta energy: -111.678
Dist. restrs. and SS energy: 4.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1080.724344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.724344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.841131 (E_RNA)
where:
Base-Base interactions energy: -725.288
where: short stacking energy: -278.924
Base-Backbone interact. energy: -1.704
local terms energy: -358.848201
where:
bonds (distance) C4'-P energy: -68.452
bonds (distance) P-C4' energy: -67.074
flat angles C4'-P-C4' energy: -80.193
flat angles P-C4'-P energy: -47.398
tors. eta vs tors. theta energy: -95.732
Dist. restrs. and SS energy: 5.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1106.601877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.601877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.696235 (E_RNA)
where:
Base-Base interactions energy: -740.944
where: short stacking energy: -308.830
Base-Backbone interact. energy: 1.777
local terms energy: -373.529532
where:
bonds (distance) C4'-P energy: -75.944
bonds (distance) P-C4' energy: -71.758
flat angles C4'-P-C4' energy: -74.258
flat angles P-C4'-P energy: -50.995
tors. eta vs tors. theta energy: -100.574
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -900.766008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.766008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.203672 (E_RNA)
where:
Base-Base interactions energy: -579.027
where: short stacking energy: -250.483
Base-Backbone interact. energy: -0.799
local terms energy: -326.377635
where:
bonds (distance) C4'-P energy: -60.245
bonds (distance) P-C4' energy: -67.522
flat angles C4'-P-C4' energy: -77.588
flat angles P-C4'-P energy: -53.921
tors. eta vs tors. theta energy: -67.102
Dist. restrs. and SS energy: 5.438 (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: 1
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -886.491762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.491762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.335954 (E_RNA)
where:
Base-Base interactions energy: -600.938
where: short stacking energy: -218.339
Base-Backbone interact. energy: 0.883
local terms energy: -294.281143
where:
bonds (distance) C4'-P energy: -64.245
bonds (distance) P-C4' energy: -67.793
flat angles C4'-P-C4' energy: -56.995
flat angles P-C4'-P energy: -38.442
tors. eta vs tors. theta energy: -66.807
Dist. restrs. and SS energy: 7.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -845.048478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.048478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.644483 (E_RNA)
where:
Base-Base interactions energy: -537.386
where: short stacking energy: -217.549
Base-Backbone interact. energy: -1.197
local terms energy: -312.061829
where:
bonds (distance) C4'-P energy: -74.727
bonds (distance) P-C4' energy: -69.990
flat angles C4'-P-C4' energy: -76.023
flat angles P-C4'-P energy: -31.469
tors. eta vs tors. theta energy: -59.853
Dist. restrs. and SS energy: 5.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -843.184643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.184643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.690713 (E_RNA)
where:
Base-Base interactions energy: -551.861
where: short stacking energy: -215.745
Base-Backbone interact. energy: -0.047
local terms energy: -292.783065
where:
bonds (distance) C4'-P energy: -61.592
bonds (distance) P-C4' energy: -57.383
flat angles C4'-P-C4' energy: -63.498
flat angles P-C4'-P energy: -55.034
tors. eta vs tors. theta energy: -55.277
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -688.542342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.542342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.114304 (E_RNA)
where:
Base-Base interactions energy: -446.795
where: short stacking energy: -179.295
Base-Backbone interact. energy: 1.124
local terms energy: -245.442630
where:
bonds (distance) C4'-P energy: -52.939
bonds (distance) P-C4' energy: -57.907
flat angles C4'-P-C4' energy: -56.346
flat angles P-C4'-P energy: -30.440
tors. eta vs tors. theta energy: -47.810
Dist. restrs. and SS energy: 2.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1331.775755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.775755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.352849 (E_RNA)
where:
Base-Base interactions energy: -904.981
where: short stacking energy: -357.578
Base-Backbone interact. energy: -1.231
local terms energy: -432.140485
where:
bonds (distance) C4'-P energy: -86.625
bonds (distance) P-C4' energy: -89.192
flat angles C4'-P-C4' energy: -79.848
flat angles P-C4'-P energy: -61.253
tors. eta vs tors. theta energy: -115.223
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: 2, replica: 3
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1307.587635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.587635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.515060 (E_RNA)
where:
Base-Base interactions energy: -890.524
where: short stacking energy: -340.940
Base-Backbone interact. energy: -2.150
local terms energy: -418.840922
where:
bonds (distance) C4'-P energy: -79.199
bonds (distance) P-C4' energy: -81.815
flat angles C4'-P-C4' energy: -85.107
flat angles P-C4'-P energy: -58.772
tors. eta vs tors. theta energy: -113.949
Dist. restrs. and SS energy: 3.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1219.618335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.618335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.223391 (E_RNA)
where:
Base-Base interactions energy: -821.720
where: short stacking energy: -322.723
Base-Backbone interact. energy: -1.813
local terms energy: -400.689795
where:
bonds (distance) C4'-P energy: -73.134
bonds (distance) P-C4' energy: -78.334
flat angles C4'-P-C4' energy: -90.273
flat angles P-C4'-P energy: -52.383
tors. eta vs tors. theta energy: -106.566
Dist. restrs. and SS energy: 4.605 (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: 8
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1087.893993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.893993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.042626 (E_RNA)
where:
Base-Base interactions energy: -718.314
where: short stacking energy: -271.332
Base-Backbone interact. energy: -0.044
local terms energy: -373.684612
where:
bonds (distance) C4'-P energy: -72.414
bonds (distance) P-C4' energy: -78.098
flat angles C4'-P-C4' energy: -77.646
flat angles P-C4'-P energy: -46.496
tors. eta vs tors. theta energy: -99.031
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: 5, replica: 6
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1088.166779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.166779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.130010 (E_RNA)
where:
Base-Base interactions energy: -729.698
where: short stacking energy: -311.424
Base-Backbone interact. energy: -0.484
local terms energy: -363.947591
where:
bonds (distance) C4'-P energy: -60.118
bonds (distance) P-C4' energy: -74.717
flat angles C4'-P-C4' energy: -73.803
flat angles P-C4'-P energy: -53.147
tors. eta vs tors. theta energy: -102.162
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: 6, replica: 1
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -897.631979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.631979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.102783 (E_RNA)
where:
Base-Base interactions energy: -565.414
where: short stacking energy: -231.846
Base-Backbone interact. energy: -1.014
local terms energy: -336.675175
where:
bonds (distance) C4'-P energy: -78.975
bonds (distance) P-C4' energy: -75.045
flat angles C4'-P-C4' energy: -72.186
flat angles P-C4'-P energy: -49.034
tors. eta vs tors. theta energy: -61.436
Dist. restrs. and SS energy: 5.471 (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: 2
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -887.213088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.213088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.740255 (E_RNA)
where:
Base-Base interactions energy: -569.973
where: short stacking energy: -230.280
Base-Backbone interact. energy: -0.856
local terms energy: -320.911132
where:
bonds (distance) C4'-P energy: -69.839
bonds (distance) P-C4' energy: -69.643
flat angles C4'-P-C4' energy: -79.745
flat angles P-C4'-P energy: -37.762
tors. eta vs tors. theta energy: -63.922
Dist. restrs. and SS energy: 4.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -830.512302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.512302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.144386 (E_RNA)
where:
Base-Base interactions energy: -526.611
where: short stacking energy: -208.660
Base-Backbone interact. energy: 0.347
local terms energy: -309.880629
where:
bonds (distance) C4'-P energy: -63.294
bonds (distance) P-C4' energy: -65.020
flat angles C4'-P-C4' energy: -62.431
flat angles P-C4'-P energy: -53.617
tors. eta vs tors. theta energy: -65.518
Dist. restrs. and SS energy: 5.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -805.315450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.315450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.471725 (E_RNA)
where:
Base-Base interactions energy: -505.066
where: short stacking energy: -200.020
Base-Backbone interact. energy: 1.186
local terms energy: -304.592099
where:
bonds (distance) C4'-P energy: -56.433
bonds (distance) P-C4' energy: -74.515
flat angles C4'-P-C4' energy: -66.735
flat angles P-C4'-P energy: -48.860
tors. eta vs tors. theta energy: -58.048
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: 10, replica: 7
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -674.742237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.742237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.747343 (E_RNA)
where:
Base-Base interactions energy: -436.162
where: short stacking energy: -173.860
Base-Backbone interact. energy: -0.619
local terms energy: -242.966690
where:
bonds (distance) C4'-P energy: -57.331
bonds (distance) P-C4' energy: -61.648
flat angles C4'-P-C4' energy: -59.193
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1353.670668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.670668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.636088 (E_RNA)
where:
Base-Base interactions energy: -927.991
where: short stacking energy: -372.334
Base-Backbone interact. energy: -1.384
local terms energy: -428.260493
where:
bonds (distance) C4'-P energy: -76.781
bonds (distance) P-C4' energy: -83.510
flat angles C4'-P-C4' energy: -86.735
flat angles P-C4'-P energy: -59.661
tors. eta vs tors. theta energy: -121.574
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1270.617243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.617243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.750295 (E_RNA)
where:
Base-Base interactions energy: -887.217
where: short stacking energy: -326.374
Base-Backbone interact. energy: -3.294
local terms energy: -384.240059
where:
bonds (distance) C4'-P energy: -71.524
bonds (distance) P-C4' energy: -73.854
flat angles C4'-P-C4' energy: -78.245
flat angles P-C4'-P energy: -51.039
tors. eta vs tors. theta energy: -109.578
Dist. restrs. and SS energy: 4.133 (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: 9
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1201.736269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.736269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.127391 (E_RNA)
where:
Base-Base interactions energy: -828.441
where: short stacking energy: -339.006
Base-Backbone interact. energy: 0.887
local terms energy: -379.573660
where:
bonds (distance) C4'-P energy: -74.702
bonds (distance) P-C4' energy: -71.239
flat angles C4'-P-C4' energy: -77.829
flat angles P-C4'-P energy: -43.426
tors. eta vs tors. theta energy: -112.378
Dist. restrs. and SS energy: 5.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1122.550579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.550579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.349250 (E_RNA)
where:
Base-Base interactions energy: -757.446
where: short stacking energy: -293.118
Base-Backbone interact. energy: 0.862
local terms energy: -369.765082
where:
bonds (distance) C4'-P energy: -63.465
bonds (distance) P-C4' energy: -71.327
flat angles C4'-P-C4' energy: -89.949
flat angles P-C4'-P energy: -61.392
tors. eta vs tors. theta energy: -83.631
Dist. restrs. and SS energy: 3.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1057.402247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.402247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.908081 (E_RNA)
where:
Base-Base interactions energy: -698.709
where: short stacking energy: -298.481
Base-Backbone interact. energy: -0.387
local terms energy: -363.811869
where:
bonds (distance) C4'-P energy: -78.419
bonds (distance) P-C4' energy: -65.092
flat angles C4'-P-C4' energy: -86.132
flat angles P-C4'-P energy: -41.950
tors. eta vs tors. theta energy: -92.218
Dist. restrs. and SS energy: 5.506 (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: 1
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -929.776694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.776694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.159750 (E_RNA)
where:
Base-Base interactions energy: -585.923
where: short stacking energy: -246.825
Base-Backbone interact. energy: -0.617
local terms energy: -348.619866
where:
bonds (distance) C4'-P energy: -62.639
bonds (distance) P-C4' energy: -73.952
flat angles C4'-P-C4' energy: -81.919
flat angles P-C4'-P energy: -54.031
tors. eta vs tors. theta energy: -76.079
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -885.375188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.375188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.383114 (E_RNA)
where:
Base-Base interactions energy: -557.968
where: short stacking energy: -231.342
Base-Backbone interact. energy: 0.021
local terms energy: -333.436571
where:
bonds (distance) C4'-P energy: -70.999
bonds (distance) P-C4' energy: -67.755
flat angles C4'-P-C4' energy: -84.198
flat angles P-C4'-P energy: -44.714
tors. eta vs tors. theta energy: -65.771
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: 8, replica: 5
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -818.694521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.694521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.142765 (E_RNA)
where:
Base-Base interactions energy: -509.776
where: short stacking energy: -196.838
Base-Backbone interact. energy: -0.087
local terms energy: -314.280101
where:
bonds (distance) C4'-P energy: -57.318
bonds (distance) P-C4' energy: -67.750
flat angles C4'-P-C4' energy: -64.886
flat angles P-C4'-P energy: -64.420
tors. eta vs tors. theta energy: -59.906
Dist. restrs. and SS energy: 5.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -842.400686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.400686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.977323 (E_RNA)
where:
Base-Base interactions energy: -548.393
where: short stacking energy: -239.551
Base-Backbone interact. energy: 1.747
local terms energy: -303.331587
where:
bonds (distance) C4'-P energy: -70.389
bonds (distance) P-C4' energy: -64.053
flat angles C4'-P-C4' energy: -66.670
flat angles P-C4'-P energy: -35.996
tors. eta vs tors. theta energy: -66.224
Dist. restrs. and SS energy: 7.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -620.033400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.033400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.094425 (E_RNA)
where:
Base-Base interactions energy: -386.394
where: short stacking energy: -169.302
Base-Backbone interact. energy: -0.904
local terms energy: -248.797369
where:
bonds (distance) C4'-P energy: -46.492
bonds (distance) P-C4' energy: -67.655
flat angles C4'-P-C4' energy: -53.542
flat angles P-C4'-P energy: -40.242
tors. eta vs tors. theta energy: -40.866
Dist. restrs. and SS energy: 16.061 (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: 4
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1337.927321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.927321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.497184 (E_RNA)
where:
Base-Base interactions energy: -927.476
where: short stacking energy: -377.535
Base-Backbone interact. energy: 0.038
local terms energy: -415.058986
where:
bonds (distance) C4'-P energy: -75.747
bonds (distance) P-C4' energy: -70.011
flat angles C4'-P-C4' energy: -89.252
flat angles P-C4'-P energy: -53.580
tors. eta vs tors. theta energy: -126.469
Dist. restrs. and SS energy: 4.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1280.721380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.721380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.888025 (E_RNA)
where:
Base-Base interactions energy: -879.371
where: short stacking energy: -325.621
Base-Backbone interact. energy: -3.284
local terms energy: -403.233619
where:
bonds (distance) C4'-P energy: -78.183
bonds (distance) P-C4' energy: -78.824
flat angles C4'-P-C4' energy: -82.350
flat angles P-C4'-P energy: -55.884
tors. eta vs tors. theta energy: -107.993
Dist. restrs. and SS energy: 5.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1202.426200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.426200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.377351 (E_RNA)
where:
Base-Base interactions energy: -811.212
where: short stacking energy: -337.015
Base-Backbone interact. energy: -1.221
local terms energy: -393.944026
where:
bonds (distance) C4'-P energy: -69.541
bonds (distance) P-C4' energy: -69.692
flat angles C4'-P-C4' energy: -85.329
flat angles P-C4'-P energy: -59.126
tors. eta vs tors. theta energy: -110.257
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1118.912687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.912687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.191389 (E_RNA)
where:
Base-Base interactions energy: -767.407
where: short stacking energy: -289.081
Base-Backbone interact. energy: -0.643
local terms energy: -356.141076
where:
bonds (distance) C4'-P energy: -68.659
bonds (distance) P-C4' energy: -75.071
flat angles C4'-P-C4' energy: -82.804
flat angles P-C4'-P energy: -40.843
tors. eta vs tors. theta energy: -88.764
Dist. restrs. and SS energy: 5.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1083.184952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.184952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.762847 (E_RNA)
where:
Base-Base interactions energy: -739.639
where: short stacking energy: -317.873
Base-Backbone interact. energy: -1.823
local terms energy: -347.300952
where:
bonds (distance) C4'-P energy: -58.251
bonds (distance) P-C4' energy: -60.433
flat angles C4'-P-C4' energy: -78.056
flat angles P-C4'-P energy: -48.810
tors. eta vs tors. theta energy: -101.751
Dist. restrs. and SS energy: 5.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -940.521642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.521642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.188095 (E_RNA)
where:
Base-Base interactions energy: -632.998
where: short stacking energy: -256.886
Base-Backbone interact. energy: 0.987
local terms energy: -312.177556
where:
bonds (distance) C4'-P energy: -67.253
bonds (distance) P-C4' energy: -70.295
flat angles C4'-P-C4' energy: -61.778
flat angles P-C4'-P energy: -38.683
tors. eta vs tors. theta energy: -74.168
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -900.117976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.117976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.408926 (E_RNA)
where:
Base-Base interactions energy: -628.103
where: short stacking energy: -253.393
Base-Backbone interact. energy: -0.091
local terms energy: -277.214691
where:
bonds (distance) C4'-P energy: -54.695
bonds (distance) P-C4' energy: -53.622
flat angles C4'-P-C4' energy: -75.957
flat angles P-C4'-P energy: -33.489
tors. eta vs tors. theta energy: -59.452
Dist. restrs. and SS energy: 5.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -886.682737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.682737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.394165 (E_RNA)
where:
Base-Base interactions energy: -568.305
where: short stacking energy: -231.339
Base-Backbone interact. energy: -0.475
local terms energy: -322.613297
where:
bonds (distance) C4'-P energy: -66.766
bonds (distance) P-C4' energy: -74.277
flat angles C4'-P-C4' energy: -67.392
flat angles P-C4'-P energy: -41.955
tors. eta vs tors. theta energy: -72.222
Dist. restrs. and SS energy: 4.711 (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: 5
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -781.233112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.233112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.365805 (E_RNA)
where:
Base-Base interactions energy: -479.784
where: short stacking energy: -209.896
Base-Backbone interact. energy: -0.016
local terms energy: -304.565582
where:
bonds (distance) C4'-P energy: -67.107
bonds (distance) P-C4' energy: -57.776
flat angles C4'-P-C4' energy: -72.243
flat angles P-C4'-P energy: -49.294
tors. eta vs tors. theta energy: -58.146
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -683.944317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.944317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.857100 (E_RNA)
where:
Base-Base interactions energy: -424.889
where: short stacking energy: -184.170
Base-Backbone interact. energy: 1.121
local terms energy: -269.089298
where:
bonds (distance) C4'-P energy: -61.619
bonds (distance) P-C4' energy: -54.442
flat angles C4'-P-C4' energy: -56.602
flat angles P-C4'-P energy: -47.827
tors. eta vs tors. theta energy: -48.600
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: 1, replica: 4
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1343.784787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.784787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.944363 (E_RNA)
where:
Base-Base interactions energy: -904.144
where: short stacking energy: -367.251
Base-Backbone interact. energy: -1.613
local terms energy: -442.187276
where:
bonds (distance) C4'-P energy: -87.580
bonds (distance) P-C4' energy: -85.704
flat angles C4'-P-C4' energy: -87.869
flat angles P-C4'-P energy: -66.058
tors. eta vs tors. theta energy: -114.976
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: 2, replica: 3
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1261.993777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.993777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.505798 (E_RNA)
where:
Base-Base interactions energy: -871.552
where: short stacking energy: -323.610
Base-Backbone interact. energy: -1.294
local terms energy: -393.659364
where:
bonds (distance) C4'-P energy: -73.235
bonds (distance) P-C4' energy: -79.725
flat angles C4'-P-C4' energy: -88.022
flat angles P-C4'-P energy: -44.849
tors. eta vs tors. theta energy: -107.829
Dist. restrs. and SS energy: 4.512 (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: 9
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1174.138268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.138268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.502521 (E_RNA)
where:
Base-Base interactions energy: -789.176
where: short stacking energy: -315.577
Base-Backbone interact. energy: -2.167
local terms energy: -387.159536
where:
bonds (distance) C4'-P energy: -81.318
bonds (distance) P-C4' energy: -71.365
flat angles C4'-P-C4' energy: -77.130
flat angles P-C4'-P energy: -49.311
tors. eta vs tors. theta energy: -108.036
Dist. restrs. and SS energy: 4.364 (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: 8
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1083.526969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.526969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.192322 (E_RNA)
where:
Base-Base interactions energy: -732.079
where: short stacking energy: -262.655
Base-Backbone interact. energy: 1.815
local terms energy: -357.928048
where:
bonds (distance) C4'-P energy: -66.768
bonds (distance) P-C4' energy: -74.170
flat angles C4'-P-C4' energy: -80.142
flat angles P-C4'-P energy: -55.545
tors. eta vs tors. theta energy: -81.303
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1119.549069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.549069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.205695 (E_RNA)
where:
Base-Base interactions energy: -727.840
where: short stacking energy: -310.925
Base-Backbone interact. energy: -1.068
local terms energy: -396.297196
where:
bonds (distance) C4'-P energy: -74.178
bonds (distance) P-C4' energy: -82.932
flat angles C4'-P-C4' energy: -78.608
flat angles P-C4'-P energy: -52.057
tors. eta vs tors. theta energy: -108.523
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -992.020419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.020419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.660610 (E_RNA)
where:
Base-Base interactions energy: -654.269
where: short stacking energy: -292.469
Base-Backbone interact. energy: -1.332
local terms energy: -341.059213
where:
bonds (distance) C4'-P energy: -55.749
bonds (distance) P-C4' energy: -58.799
flat angles C4'-P-C4' energy: -87.474
flat angles P-C4'-P energy: -54.084
tors. eta vs tors. theta energy: -84.953
Dist. restrs. and SS energy: 4.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -916.852939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.852939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.155946 (E_RNA)
where:
Base-Base interactions energy: -621.067
where: short stacking energy: -244.902
Base-Backbone interact. energy: 0.827
local terms energy: -300.916466
where:
bonds (distance) C4'-P energy: -50.074
bonds (distance) P-C4' energy: -66.498
flat angles C4'-P-C4' energy: -74.610
flat angles P-C4'-P energy: -44.703
tors. eta vs tors. theta energy: -65.032
Dist. restrs. and SS energy: 4.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -864.523941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.523941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.910481 (E_RNA)
where:
Base-Base interactions energy: -564.606
where: short stacking energy: -236.882
Base-Backbone interact. energy: -0.736
local terms energy: -304.567999
where:
bonds (distance) C4'-P energy: -65.516
bonds (distance) P-C4' energy: -56.443
flat angles C4'-P-C4' energy: -65.129
flat angles P-C4'-P energy: -49.544
tors. eta vs tors. theta energy: -67.937
Dist. restrs. and SS energy: 5.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -778.525794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.525794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.868597 (E_RNA)
where:
Base-Base interactions energy: -479.163
where: short stacking energy: -201.290
Base-Backbone interact. energy: -0.493
local terms energy: -300.212292
where:
bonds (distance) C4'-P energy: -54.459
bonds (distance) P-C4' energy: -74.464
flat angles C4'-P-C4' energy: -81.621
flat angles P-C4'-P energy: -47.604
tors. eta vs tors. theta energy: -42.064
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -658.206461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.206461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.066474 (E_RNA)
where:
Base-Base interactions energy: -414.384
where: short stacking energy: -185.339
Base-Backbone interact. energy: -1.948
local terms energy: -256.734207
where:
bonds (distance) C4'-P energy: -60.954
bonds (distance) P-C4' energy: -54.527
flat angles C4'-P-C4' energy: -65.584
flat angles P-C4'-P energy: -35.392
tors. eta vs tors. theta energy: -40.277
Dist. restrs. and SS energy: 14.860 (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: 4
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1346.756179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.756179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.183026 (E_RNA)
where:
Base-Base interactions energy: -920.920
where: short stacking energy: -362.631
Base-Backbone interact. energy: -1.529
local terms energy: -427.733489
where:
bonds (distance) C4'-P energy: -77.260
bonds (distance) P-C4' energy: -81.402
flat angles C4'-P-C4' energy: -91.981
flat angles P-C4'-P energy: -58.105
tors. eta vs tors. theta energy: -118.985
Dist. restrs. and SS energy: 3.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1279.091149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.091149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.042416 (E_RNA)
where:
Base-Base interactions energy: -866.570
where: short stacking energy: -346.648
Base-Backbone interact. energy: -0.223
local terms energy: -417.248905
where:
bonds (distance) C4'-P energy: -73.818
bonds (distance) P-C4' energy: -82.704
flat angles C4'-P-C4' energy: -88.021
flat angles P-C4'-P energy: -58.638
tors. eta vs tors. theta energy: -114.067
Dist. restrs. and SS energy: 4.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1190.047054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.047054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.624810 (E_RNA)
where:
Base-Base interactions energy: -798.272
where: short stacking energy: -333.717
Base-Backbone interact. energy: 0.276
local terms energy: -395.628041
where:
bonds (distance) C4'-P energy: -72.683
bonds (distance) P-C4' energy: -72.589
flat angles C4'-P-C4' energy: -90.042
flat angles P-C4'-P energy: -51.859
tors. eta vs tors. theta energy: -108.455
Dist. restrs. and SS energy: 3.578 (S_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: 333
Temperature: 1.050000
Total energy: -1180.038056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.038056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.377512 (E_RNA)
where:
Base-Base interactions energy: -780.379
where: short stacking energy: -321.859
Base-Backbone interact. energy: -0.957
local terms energy: -405.041836
where:
bonds (distance) C4'-P energy: -72.564
bonds (distance) P-C4' energy: -75.932
flat angles C4'-P-C4' energy: -84.349
flat angles P-C4'-P energy: -60.304
tors. eta vs tors. theta energy: -111.893
Dist. restrs. and SS energy: 6.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1017.192201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.192201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.642265 (E_RNA)
where:
Base-Base interactions energy: -672.706
where: short stacking energy: -267.967
Base-Backbone interact. energy: -1.344
local terms energy: -347.592546
where:
bonds (distance) C4'-P energy: -72.770
bonds (distance) P-C4' energy: -60.899
flat angles C4'-P-C4' energy: -84.358
flat angles P-C4'-P energy: -47.501
tors. eta vs tors. theta energy: -82.065
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: 6, replica: 1
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -918.449595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.449595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.295424 (E_RNA)
where:
Base-Base interactions energy: -594.782
where: short stacking energy: -239.524
Base-Backbone interact. energy: 0.727
local terms energy: -330.240118
where:
bonds (distance) C4'-P energy: -68.678
bonds (distance) P-C4' energy: -69.958
flat angles C4'-P-C4' energy: -80.860
flat angles P-C4'-P energy: -47.101
tors. eta vs tors. theta energy: -63.644
Dist. restrs. and SS energy: 5.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -900.100209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.100209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.104142 (E_RNA)
where:
Base-Base interactions energy: -575.821
where: short stacking energy: -242.704
Base-Backbone interact. energy: -0.776
local terms energy: -327.507034
where:
bonds (distance) C4'-P energy: -71.010
bonds (distance) P-C4' energy: -73.830
flat angles C4'-P-C4' energy: -71.005
flat angles P-C4'-P energy: -36.272
tors. eta vs tors. theta energy: -75.390
Dist. restrs. and SS energy: 4.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -898.021375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.021375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.722387 (E_RNA)
where:
Base-Base interactions energy: -597.551
where: short stacking energy: -227.734
Base-Backbone interact. energy: 0.596
local terms energy: -306.768138
where:
bonds (distance) C4'-P energy: -59.767
bonds (distance) P-C4' energy: -65.204
flat angles C4'-P-C4' energy: -70.651
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -64.292
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: 5
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -741.864503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.864503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.145034 (E_RNA)
where:
Base-Base interactions energy: -485.236
where: short stacking energy: -181.364
Base-Backbone interact. energy: -1.480
local terms energy: -259.428958
where:
bonds (distance) C4'-P energy: -54.151
bonds (distance) P-C4' energy: -61.189
flat angles C4'-P-C4' energy: -52.505
flat angles P-C4'-P energy: -42.122
tors. eta vs tors. theta energy: -49.462
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -674.760231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.760231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.847653 (E_RNA)
where:
Base-Base interactions energy: -410.239
where: short stacking energy: -159.604
Base-Backbone interact. energy: -0.403
local terms energy: -273.205885
where:
bonds (distance) C4'-P energy: -69.238
bonds (distance) P-C4' energy: -59.950
flat angles C4'-P-C4' energy: -62.914
flat angles P-C4'-P energy: -36.970
tors. eta vs tors. theta energy: -44.133
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: 4
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1341.246828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.246828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.479128 (E_RNA)
where:
Base-Base interactions energy: -914.581
where: short stacking energy: -358.018
Base-Backbone interact. energy: 0.365
local terms energy: -431.263427
where:
bonds (distance) C4'-P energy: -81.908
bonds (distance) P-C4' energy: -76.765
flat angles C4'-P-C4' energy: -91.219
flat angles P-C4'-P energy: -63.294
tors. eta vs tors. theta energy: -118.078
Dist. restrs. and SS energy: 4.232 (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: 3
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1251.939219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.939219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.323288 (E_RNA)
where:
Base-Base interactions energy: -864.947
where: short stacking energy: -330.209
Base-Backbone interact. energy: -2.406
local terms energy: -389.969381
where:
bonds (distance) C4'-P energy: -73.232
bonds (distance) P-C4' energy: -68.551
flat angles C4'-P-C4' energy: -84.486
flat angles P-C4'-P energy: -52.343
tors. eta vs tors. theta energy: -111.358
Dist. restrs. and SS energy: 5.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1177.001993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.063370 (E_RNA)
where:
Base-Base interactions energy: -795.845
where: short stacking energy: -324.014
Base-Backbone interact. energy: -0.001
local terms energy: -386.217299
where:
bonds (distance) C4'-P energy: -73.308
bonds (distance) P-C4' energy: -65.000
flat angles C4'-P-C4' energy: -86.692
flat angles P-C4'-P energy: -53.348
tors. eta vs tors. theta energy: -107.868
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: 4, replica: 6
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1152.028416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.028416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.445836 (E_RNA)
where:
Base-Base interactions energy: -759.968
where: short stacking energy: -351.830
Base-Backbone interact. energy: 0.417
local terms energy: -397.894806
where:
bonds (distance) C4'-P energy: -68.783
bonds (distance) P-C4' energy: -70.881
flat angles C4'-P-C4' energy: -90.780
flat angles P-C4'-P energy: -55.073
tors. eta vs tors. theta energy: -112.377
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -1030.322484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.322484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.294882 (E_RNA)
where:
Base-Base interactions energy: -695.350
where: short stacking energy: -257.947
Base-Backbone interact. energy: -0.099
local terms energy: -338.845239
where:
bonds (distance) C4'-P energy: -67.102
bonds (distance) P-C4' energy: -74.516
flat angles C4'-P-C4' energy: -71.573
flat angles P-C4'-P energy: -47.965
tors. eta vs tors. theta energy: -77.689
Dist. restrs. and SS energy: 3.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -935.631966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.631966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.782726 (E_RNA)
where:
Base-Base interactions energy: -613.766
where: short stacking energy: -249.679
Base-Backbone interact. energy: -0.142
local terms energy: -327.874755
where:
bonds (distance) C4'-P energy: -59.980
bonds (distance) P-C4' energy: -73.814
flat angles C4'-P-C4' energy: -77.447
flat angles P-C4'-P energy: -41.021
tors. eta vs tors. theta energy: -75.611
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: 7, replica: 2
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -908.406473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.185821 (E_RNA)
where:
Base-Base interactions energy: -573.831
where: short stacking energy: -252.514
Base-Backbone interact. energy: -0.010
local terms energy: -339.344460
where:
bonds (distance) C4'-P energy: -73.122
bonds (distance) P-C4' energy: -78.975
flat angles C4'-P-C4' energy: -67.432
flat angles P-C4'-P energy: -37.952
tors. eta vs tors. theta energy: -81.864
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: 8, replica: 10
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -852.346649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.346649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.189070 (E_RNA)
where:
Base-Base interactions energy: -567.761
where: short stacking energy: -238.440
Base-Backbone interact. energy: 5.574
local terms energy: -295.002647
where:
bonds (distance) C4'-P energy: -58.440
bonds (distance) P-C4' energy: -56.241
flat angles C4'-P-C4' energy: -65.858
flat angles P-C4'-P energy: -48.511
tors. eta vs tors. theta energy: -65.952
Dist. restrs. and SS energy: 4.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -787.926261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.926261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.859154 (E_RNA)
where:
Base-Base interactions energy: -507.305
where: short stacking energy: -196.572
Base-Backbone interact. energy: -1.139
local terms energy: -280.415430
where:
bonds (distance) C4'-P energy: -55.404
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -62.862
flat angles P-C4'-P energy: -35.931
tors. eta vs tors. theta energy: -59.106
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: 10, replica: 7
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -682.023903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.023903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.278802 (E_RNA)
where:
Base-Base interactions energy: -444.689
where: short stacking energy: -153.451
Base-Backbone interact. energy: -0.252
local terms energy: -249.337673
where:
bonds (distance) C4'-P energy: -54.569
bonds (distance) P-C4' energy: -73.902
flat angles C4'-P-C4' energy: -61.150
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -33.414
Dist. restrs. and SS energy: 12.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1353.018909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.018909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.564385 (E_RNA)
where:
Base-Base interactions energy: -909.710
where: short stacking energy: -374.719
Base-Backbone interact. energy: -0.914
local terms energy: -447.940300
where:
bonds (distance) C4'-P energy: -76.143
bonds (distance) P-C4' energy: -81.816
flat angles C4'-P-C4' energy: -94.805
flat angles P-C4'-P energy: -66.894
tors. eta vs tors. theta energy: -128.282
Dist. restrs. and SS energy: 5.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1272.737811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.737811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.989408 (E_RNA)
where:
Base-Base interactions energy: -867.813
where: short stacking energy: -336.814
Base-Backbone interact. energy: 1.600
local terms energy: -411.776003
where:
bonds (distance) C4'-P energy: -74.102
bonds (distance) P-C4' energy: -88.543
flat angles C4'-P-C4' energy: -79.724
flat angles P-C4'-P energy: -53.235
tors. eta vs tors. theta energy: -116.173
Dist. restrs. and SS energy: 5.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1167.364677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.813814 (E_RNA)
where:
Base-Base interactions energy: -797.292
where: short stacking energy: -318.482
Base-Backbone interact. energy: 8.024
local terms energy: -382.545663
where:
bonds (distance) C4'-P energy: -78.676
bonds (distance) P-C4' energy: -69.241
flat angles C4'-P-C4' energy: -81.108
flat angles P-C4'-P energy: -51.519
tors. eta vs tors. theta energy: -102.002
Dist. restrs. and SS energy: 4.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1194.505005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.505005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.526614 (E_RNA)
where:
Base-Base interactions energy: -797.015
where: short stacking energy: -361.831
Base-Backbone interact. energy: 0.520
local terms energy: -403.031349
where:
bonds (distance) C4'-P energy: -76.594
bonds (distance) P-C4' energy: -82.512
flat angles C4'-P-C4' energy: -83.331
flat angles P-C4'-P energy: -50.053
tors. eta vs tors. theta energy: -110.541
Dist. restrs. and SS energy: 5.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -994.187387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.187387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.636312 (E_RNA)
where:
Base-Base interactions energy: -653.829
where: short stacking energy: -251.490
Base-Backbone interact. energy: 1.060
local terms energy: -345.867514
where:
bonds (distance) C4'-P energy: -62.736
bonds (distance) P-C4' energy: -73.192
flat angles C4'-P-C4' energy: -80.963
flat angles P-C4'-P energy: -50.479
tors. eta vs tors. theta energy: -78.498
Dist. restrs. and SS energy: 4.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -977.202186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.202186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.385250 (E_RNA)
where:
Base-Base interactions energy: -619.572
where: short stacking energy: -249.560
Base-Backbone interact. energy: -0.564
local terms energy: -361.249098
where:
bonds (distance) C4'-P energy: -67.398
bonds (distance) P-C4' energy: -73.442
flat angles C4'-P-C4' energy: -88.001
flat angles P-C4'-P energy: -55.939
tors. eta vs tors. theta energy: -76.469
Dist. restrs. and SS energy: 4.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -900.448060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.448060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.891787 (E_RNA)
where:
Base-Base interactions energy: -566.186
where: short stacking energy: -238.040
Base-Backbone interact. energy: -0.670
local terms energy: -337.035721
where:
bonds (distance) C4'-P energy: -70.368
bonds (distance) P-C4' energy: -79.268
flat angles C4'-P-C4' energy: -67.249
flat angles P-C4'-P energy: -37.591
tors. eta vs tors. theta energy: -82.561
Dist. restrs. and SS energy: 3.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -822.840781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.840781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.126066 (E_RNA)
where:
Base-Base interactions energy: -533.024
where: short stacking energy: -223.290
Base-Backbone interact. energy: -0.269
local terms energy: -290.833118
where:
bonds (distance) C4'-P energy: -52.749
bonds (distance) P-C4' energy: -73.307
flat angles C4'-P-C4' energy: -67.475
flat angles P-C4'-P energy: -34.597
tors. eta vs tors. theta energy: -62.706
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -796.964064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.964064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.269515 (E_RNA)
where:
Base-Base interactions energy: -519.618
where: short stacking energy: -219.771
Base-Backbone interact. energy: -0.164
local terms energy: -284.487343
where:
bonds (distance) C4'-P energy: -49.939
bonds (distance) P-C4' energy: -54.176
flat angles C4'-P-C4' energy: -67.883
flat angles P-C4'-P energy: -42.092
tors. eta vs tors. theta energy: -70.397
Dist. restrs. and SS energy: 7.305 (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: 7
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -642.266355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.266355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.557619 (E_RNA)
where:
Base-Base interactions energy: -413.734
where: short stacking energy: -155.815
Base-Backbone interact. energy: 5.458
local terms energy: -242.281605
where:
bonds (distance) C4'-P energy: -60.882
bonds (distance) P-C4' energy: -67.487
flat angles C4'-P-C4' energy: -46.081
flat angles P-C4'-P energy: -34.250
tors. eta vs tors. theta energy: -33.582
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: 1, replica: 4
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1348.689618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.689618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.602389 (E_RNA)
where:
Base-Base interactions energy: -913.892
where: short stacking energy: -380.717
Base-Backbone interact. energy: 1.921
local terms energy: -440.631120
where:
bonds (distance) C4'-P energy: -82.003
bonds (distance) P-C4' energy: -84.132
flat angles C4'-P-C4' energy: -89.259
flat angles P-C4'-P energy: -61.588
tors. eta vs tors. theta energy: -123.648
Dist. restrs. and SS energy: 3.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1239.141348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.141348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.787922 (E_RNA)
where:
Base-Base interactions energy: -860.325
where: short stacking energy: -316.870
Base-Backbone interact. energy: 0.667
local terms energy: -384.130235
where:
bonds (distance) C4'-P energy: -66.296
bonds (distance) P-C4' energy: -75.991
flat angles C4'-P-C4' energy: -82.078
flat angles P-C4'-P energy: -54.920
tors. eta vs tors. theta energy: -104.846
Dist. restrs. and SS energy: 4.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1220.108532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.108532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.428103 (E_RNA)
where:
Base-Base interactions energy: -829.960
where: short stacking energy: -349.890
Base-Backbone interact. energy: -0.497
local terms energy: -394.971152
where:
bonds (distance) C4'-P energy: -69.628
bonds (distance) P-C4' energy: -67.098
flat angles C4'-P-C4' energy: -84.150
flat angles P-C4'-P energy: -49.541
tors. eta vs tors. theta energy: -124.554
Dist. restrs. and SS energy: 5.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1141.837009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.837009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.459102 (E_RNA)
where:
Base-Base interactions energy: -787.590
where: short stacking energy: -318.606
Base-Backbone interact. energy: 0.477
local terms energy: -360.346456
where:
bonds (distance) C4'-P energy: -53.763
bonds (distance) P-C4' energy: -75.084
flat angles C4'-P-C4' energy: -89.485
flat angles P-C4'-P energy: -41.535
tors. eta vs tors. theta energy: -100.479
Dist. restrs. and SS energy: 5.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1033.691229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.691229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.276654 (E_RNA)
where:
Base-Base interactions energy: -676.306
where: short stacking energy: -273.567
Base-Backbone interact. energy: 0.345
local terms energy: -364.315257
where:
bonds (distance) C4'-P energy: -70.247
bonds (distance) P-C4' energy: -73.234
flat angles C4'-P-C4' energy: -74.490
flat angles P-C4'-P energy: -55.414
tors. eta vs tors. theta energy: -90.931
Dist. restrs. and SS energy: 6.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1001.807494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.807494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.462530 (E_RNA)
where:
Base-Base interactions energy: -648.025
where: short stacking energy: -247.097
Base-Backbone interact. energy: -0.392
local terms energy: -359.045337
where:
bonds (distance) C4'-P energy: -62.149
bonds (distance) P-C4' energy: -71.114
flat angles C4'-P-C4' energy: -87.958
flat angles P-C4'-P energy: -48.670
tors. eta vs tors. theta energy: -89.154
Dist. restrs. and SS energy: 5.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -926.122346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.122346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.920502 (E_RNA)
where:
Base-Base interactions energy: -602.214
where: short stacking energy: -250.569
Base-Backbone interact. energy: -1.074
local terms energy: -326.632040
where:
bonds (distance) C4'-P energy: -63.882
bonds (distance) P-C4' energy: -74.806
flat angles C4'-P-C4' energy: -57.666
flat angles P-C4'-P energy: -52.260
tors. eta vs tors. theta energy: -78.018
Dist. restrs. and SS energy: 3.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -827.231696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.231696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.754990 (E_RNA)
where:
Base-Base interactions energy: -535.193
where: short stacking energy: -221.821
Base-Backbone interact. energy: -1.484
local terms energy: -293.077800
where:
bonds (distance) C4'-P energy: -66.238
bonds (distance) P-C4' energy: -59.360
flat angles C4'-P-C4' energy: -67.412
flat angles P-C4'-P energy: -39.182
tors. eta vs tors. theta energy: -60.885
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: 9, replica: 10
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -840.531974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.531974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.626103 (E_RNA)
where:
Base-Base interactions energy: -518.558
where: short stacking energy: -222.708
Base-Backbone interact. energy: -1.850
local terms energy: -326.218124
where:
bonds (distance) C4'-P energy: -67.624
bonds (distance) P-C4' energy: -65.269
flat angles C4'-P-C4' energy: -77.397
flat angles P-C4'-P energy: -47.780
tors. eta vs tors. theta energy: -68.149
Dist. restrs. and SS energy: 6.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -658.604200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.604200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.293942 (E_RNA)
where:
Base-Base interactions energy: -414.665
where: short stacking energy: -174.872
Base-Backbone interact. energy: 4.153
local terms energy: -254.782349
where:
bonds (distance) C4'-P energy: -52.685
bonds (distance) P-C4' energy: -69.502
flat angles C4'-P-C4' energy: -62.204
flat angles P-C4'-P energy: -41.504
tors. eta vs tors. theta energy: -28.888
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1346.446469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.446469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.908216 (E_RNA)
where:
Base-Base interactions energy: -920.176
where: short stacking energy: -382.648
Base-Backbone interact. energy: -2.519
local terms energy: -428.213139
where:
bonds (distance) C4'-P energy: -70.247
bonds (distance) P-C4' energy: -84.082
flat angles C4'-P-C4' energy: -97.488
flat angles P-C4'-P energy: -52.429
tors. eta vs tors. theta energy: -123.968
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: 2, replica: 6
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1285.296626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.296626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.323436 (E_RNA)
where:
Base-Base interactions energy: -849.614
where: short stacking energy: -361.164
Base-Backbone interact. energy: -0.251
local terms energy: -440.458426
where:
bonds (distance) C4'-P energy: -88.962
bonds (distance) P-C4' energy: -83.378
flat angles C4'-P-C4' energy: -91.228
flat angles P-C4'-P energy: -47.996
tors. eta vs tors. theta energy: -128.895
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1238.828831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.828831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.940196 (E_RNA)
where:
Base-Base interactions energy: -841.983
where: short stacking energy: -317.025
Base-Backbone interact. energy: -1.762
local terms energy: -399.195374
where:
bonds (distance) C4'-P energy: -78.998
bonds (distance) P-C4' energy: -69.597
flat angles C4'-P-C4' energy: -83.074
flat angles P-C4'-P energy: -58.272
tors. eta vs tors. theta energy: -109.254
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1129.498045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.498045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.872045 (E_RNA)
where:
Base-Base interactions energy: -769.654
where: short stacking energy: -313.747
Base-Backbone interact. energy: -0.364
local terms energy: -365.854840
where:
bonds (distance) C4'-P energy: -65.999
bonds (distance) P-C4' energy: -81.153
flat angles C4'-P-C4' energy: -87.276
flat angles P-C4'-P energy: -44.534
tors. eta vs tors. theta energy: -86.894
Dist. restrs. and SS energy: 6.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1040.054009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.054009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.389789 (E_RNA)
where:
Base-Base interactions energy: -682.235
where: short stacking energy: -262.503
Base-Backbone interact. energy: -1.420
local terms energy: -360.734875
where:
bonds (distance) C4'-P energy: -80.154
bonds (distance) P-C4' energy: -73.886
flat angles C4'-P-C4' energy: -73.483
flat angles P-C4'-P energy: -48.382
tors. eta vs tors. theta energy: -84.829
Dist. restrs. and SS energy: 4.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -963.753925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.753925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.709939 (E_RNA)
where:
Base-Base interactions energy: -615.892
where: short stacking energy: -272.013
Base-Backbone interact. energy: 1.227
local terms energy: -355.045435
where:
bonds (distance) C4'-P energy: -70.109
bonds (distance) P-C4' energy: -68.507
flat angles C4'-P-C4' energy: -84.008
flat angles P-C4'-P energy: -58.854
tors. eta vs tors. theta energy: -73.569
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: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -901.255991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.255991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.734883 (E_RNA)
where:
Base-Base interactions energy: -560.350
where: short stacking energy: -227.644
Base-Backbone interact. energy: -0.855
local terms energy: -344.529265
where:
bonds (distance) C4'-P energy: -74.383
bonds (distance) P-C4' energy: -86.466
flat angles C4'-P-C4' energy: -71.873
flat angles P-C4'-P energy: -37.366
tors. eta vs tors. theta energy: -74.441
Dist. restrs. and SS energy: 4.479 (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: 5
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -783.541119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.541119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.727811 (E_RNA)
where:
Base-Base interactions energy: -494.937
where: short stacking energy: -189.015
Base-Backbone interact. energy: 0.084
local terms energy: -289.874195
where:
bonds (distance) C4'-P energy: -75.870
bonds (distance) P-C4' energy: -72.747
flat angles C4'-P-C4' energy: -65.873
flat angles P-C4'-P energy: -38.766
tors. eta vs tors. theta energy: -36.617
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: 9, replica: 10
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -805.949555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.949555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.699214 (E_RNA)
where:
Base-Base interactions energy: -511.318
where: short stacking energy: -205.562
Base-Backbone interact. energy: 1.522
local terms energy: -302.903183
where:
bonds (distance) C4'-P energy: -60.727
bonds (distance) P-C4' energy: -65.460
flat angles C4'-P-C4' energy: -71.212
flat angles P-C4'-P energy: -47.880
tors. eta vs tors. theta energy: -57.625
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: 7
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -659.276063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.276063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.735809 (E_RNA)
where:
Base-Base interactions energy: -424.683
where: short stacking energy: -170.679
Base-Backbone interact. energy: 2.298
local terms energy: -245.350432
where:
bonds (distance) C4'-P energy: -44.296
bonds (distance) P-C4' energy: -72.448
flat angles C4'-P-C4' energy: -58.915
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -49.867
Dist. restrs. and SS energy: 8.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1337.338113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.338113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.358882 (E_RNA)
where:
Base-Base interactions energy: -902.676
where: short stacking energy: -369.279
Base-Backbone interact. energy: -2.105
local terms energy: -437.577350
where:
bonds (distance) C4'-P energy: -68.782
bonds (distance) P-C4' energy: -90.922
flat angles C4'-P-C4' energy: -93.826
flat angles P-C4'-P energy: -61.556
tors. eta vs tors. theta energy: -122.491
Dist. restrs. and SS energy: 5.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1284.515310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.515310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.175130 (E_RNA)
where:
Base-Base interactions energy: -853.000
where: short stacking energy: -361.960
Base-Backbone interact. energy: -0.056
local terms energy: -435.119731
where:
bonds (distance) C4'-P energy: -72.456
bonds (distance) P-C4' energy: -77.288
flat angles C4'-P-C4' energy: -90.865
flat angles P-C4'-P energy: -65.471
tors. eta vs tors. theta energy: -129.039
Dist. restrs. and SS energy: 3.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1242.217567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.217567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.269439 (E_RNA)
where:
Base-Base interactions energy: -856.934
where: short stacking energy: -317.865
Base-Backbone interact. energy: -1.963
local terms energy: -387.372953
where:
bonds (distance) C4'-P energy: -70.933
bonds (distance) P-C4' energy: -85.383
flat angles C4'-P-C4' energy: -77.536
flat angles P-C4'-P energy: -50.122
tors. eta vs tors. theta energy: -103.398
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1113.743511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.743511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.377455 (E_RNA)
where:
Base-Base interactions energy: -743.683
where: short stacking energy: -301.894
Base-Backbone interact. energy: 0.935
local terms energy: -377.628740
where:
bonds (distance) C4'-P energy: -74.351
bonds (distance) P-C4' energy: -64.670
flat angles C4'-P-C4' energy: -81.655
flat angles P-C4'-P energy: -55.907
tors. eta vs tors. theta energy: -101.046
Dist. restrs. and SS energy: 6.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -971.928274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.928274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.464565 (E_RNA)
where:
Base-Base interactions energy: -627.028
where: short stacking energy: -273.858
Base-Backbone interact. energy: -1.134
local terms energy: -348.302561
where:
bonds (distance) C4'-P energy: -75.916
bonds (distance) P-C4' energy: -70.067
flat angles C4'-P-C4' energy: -71.312
flat angles P-C4'-P energy: -49.953
tors. eta vs tors. theta energy: -81.055
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: 6, replica: 8
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1003.784517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.784517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.126262 (E_RNA)
where:
Base-Base interactions energy: -672.266
where: short stacking energy: -265.064
Base-Backbone interact. energy: 1.299
local terms energy: -338.158855
where:
bonds (distance) C4'-P energy: -56.851
bonds (distance) P-C4' energy: -70.889
flat angles C4'-P-C4' energy: -77.107
flat angles P-C4'-P energy: -41.140
tors. eta vs tors. theta energy: -92.172
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: 1
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -879.872486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.872486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.867236 (E_RNA)
where:
Base-Base interactions energy: -565.732
where: short stacking energy: -242.508
Base-Backbone interact. energy: -0.636
local terms energy: -317.500040
where:
bonds (distance) C4'-P energy: -54.162
bonds (distance) P-C4' energy: -69.923
flat angles C4'-P-C4' energy: -80.934
flat angles P-C4'-P energy: -39.138
tors. eta vs tors. theta energy: -73.344
Dist. restrs. and SS energy: 3.995 (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: 5
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -814.138470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.138470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.186206 (E_RNA)
where:
Base-Base interactions energy: -521.879
where: short stacking energy: -209.180
Base-Backbone interact. energy: -0.493
local terms energy: -292.814518
where:
bonds (distance) C4'-P energy: -64.443
bonds (distance) P-C4' energy: -76.148
flat angles C4'-P-C4' energy: -53.751
flat angles P-C4'-P energy: -44.560
tors. eta vs tors. theta energy: -53.912
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -811.521016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.267867 (E_RNA)
where:
Base-Base interactions energy: -515.324
where: short stacking energy: -229.176
Base-Backbone interact. energy: 0.970
local terms energy: -302.914018
where:
bonds (distance) C4'-P energy: -63.705
bonds (distance) P-C4' energy: -55.917
flat angles C4'-P-C4' energy: -68.645
flat angles P-C4'-P energy: -49.213
tors. eta vs tors. theta energy: -65.434
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: 10, replica: 7
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -686.894355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.894355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.244354 (E_RNA)
where:
Base-Base interactions energy: -431.197
where: short stacking energy: -159.272
Base-Backbone interact. energy: -0.982
local terms energy: -261.065517
where:
bonds (distance) C4'-P energy: -66.901
bonds (distance) P-C4' energy: -56.455
flat angles C4'-P-C4' energy: -66.535
flat angles P-C4'-P energy: -28.577
tors. eta vs tors. theta energy: -42.597
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: 1, replica: 4
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1360.939868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.939868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.852070 (E_RNA)
where:
Base-Base interactions energy: -922.299
where: short stacking energy: -368.781
Base-Backbone interact. energy: -0.115
local terms energy: -442.437940
where:
bonds (distance) C4'-P energy: -91.368
bonds (distance) P-C4' energy: -74.525
flat angles C4'-P-C4' energy: -93.451
flat angles P-C4'-P energy: -56.125
tors. eta vs tors. theta energy: -126.969
Dist. restrs. and SS energy: 3.912 (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: 3
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1284.964948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.964948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.506240 (E_RNA)
where:
Base-Base interactions energy: -900.977
where: short stacking energy: -312.134
Base-Backbone interact. energy: -2.990
local terms energy: -386.539039
where:
bonds (distance) C4'-P energy: -65.262
bonds (distance) P-C4' energy: -74.049
flat angles C4'-P-C4' energy: -87.988
flat angles P-C4'-P energy: -50.726
tors. eta vs tors. theta energy: -108.514
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: 3, replica: 6
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1267.548000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.548000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.477892 (E_RNA)
where:
Base-Base interactions energy: -853.143
where: short stacking energy: -366.981
Base-Backbone interact. energy: 0.518
local terms energy: -418.853093
where:
bonds (distance) C4'-P energy: -72.977
bonds (distance) P-C4' energy: -62.787
flat angles C4'-P-C4' energy: -95.609
flat angles P-C4'-P energy: -57.845
tors. eta vs tors. theta energy: -129.636
Dist. restrs. and SS energy: 3.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1141.098652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.098652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.551634 (E_RNA)
where:
Base-Base interactions energy: -769.015
where: short stacking energy: -303.185
Base-Backbone interact. energy: 0.358
local terms energy: -378.894164
where:
bonds (distance) C4'-P energy: -70.038
bonds (distance) P-C4' energy: -78.933
flat angles C4'-P-C4' energy: -80.530
flat angles P-C4'-P energy: -53.214
tors. eta vs tors. theta energy: -96.179
Dist. restrs. and SS energy: 6.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1029.879181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.879181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.065317 (E_RNA)
where:
Base-Base interactions energy: -675.075
where: short stacking energy: -282.309
Base-Backbone interact. energy: -1.615
local terms energy: -357.375002
where:
bonds (distance) C4'-P energy: -70.855
bonds (distance) P-C4' energy: -67.186
flat angles C4'-P-C4' energy: -71.438
flat angles P-C4'-P energy: -57.668
tors. eta vs tors. theta energy: -90.228
Dist. restrs. and SS energy: 4.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1037.434117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.434117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.547840 (E_RNA)
where:
Base-Base interactions energy: -699.918
where: short stacking energy: -283.395
Base-Backbone interact. energy: -1.386
local terms energy: -343.243701
where:
bonds (distance) C4'-P energy: -64.503
bonds (distance) P-C4' energy: -59.851
flat angles C4'-P-C4' energy: -77.119
flat angles P-C4'-P energy: -53.407
tors. eta vs tors. theta energy: -88.365
Dist. restrs. and SS energy: 7.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -898.541940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.541940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.366380 (E_RNA)
where:
Base-Base interactions energy: -591.334
where: short stacking energy: -236.513
Base-Backbone interact. energy: -0.340
local terms energy: -311.692612
where:
bonds (distance) C4'-P energy: -74.599
bonds (distance) P-C4' energy: -67.735
flat angles C4'-P-C4' energy: -67.104
flat angles P-C4'-P energy: -25.384
tors. eta vs tors. theta energy: -76.872
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -817.734646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.734646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.842552 (E_RNA)
where:
Base-Base interactions energy: -512.895
where: short stacking energy: -201.735
Base-Backbone interact. energy: 1.454
local terms energy: -310.401996
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -62.450
flat angles C4'-P-C4' energy: -75.143
flat angles P-C4'-P energy: -52.874
tors. eta vs tors. theta energy: -62.952
Dist. restrs. and SS energy: 4.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -788.999672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.999672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.470265 (E_RNA)
where:
Base-Base interactions energy: -498.166
where: short stacking energy: -195.667
Base-Backbone interact. energy: 0.433
local terms energy: -292.737063
where:
bonds (distance) C4'-P energy: -68.141
bonds (distance) P-C4' energy: -64.945
flat angles C4'-P-C4' energy: -66.838
flat angles P-C4'-P energy: -34.146
tors. eta vs tors. theta energy: -58.668
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -640.033356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.033356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.427764 (E_RNA)
where:
Base-Base interactions energy: -396.420
where: short stacking energy: -177.372
Base-Backbone interact. energy: 2.727
local terms energy: -255.734544
where:
bonds (distance) C4'-P energy: -64.485
bonds (distance) P-C4' energy: -56.485
flat angles C4'-P-C4' energy: -60.255
flat angles P-C4'-P energy: -33.693
tors. eta vs tors. theta energy: -40.816
Dist. restrs. and SS energy: 9.394 (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: 4
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1345.019106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.019106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.097115 (E_RNA)
where:
Base-Base interactions energy: -934.253
where: short stacking energy: -371.939
Base-Backbone interact. energy: -2.506
local terms energy: -412.337904
where:
bonds (distance) C4'-P energy: -74.029
bonds (distance) P-C4' energy: -70.293
flat angles C4'-P-C4' energy: -87.504
flat angles P-C4'-P energy: -55.962
tors. eta vs tors. theta energy: -124.551
Dist. restrs. and SS energy: 4.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1266.308536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.308536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.909094 (E_RNA)
where:
Base-Base interactions energy: -883.050
where: short stacking energy: -319.772
Base-Backbone interact. energy: -2.747
local terms energy: -385.111493
where:
bonds (distance) C4'-P energy: -74.002
bonds (distance) P-C4' energy: -78.659
flat angles C4'-P-C4' energy: -76.424
flat angles P-C4'-P energy: -49.805
tors. eta vs tors. theta energy: -106.222
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: 3, replica: 6
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1276.569223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.569223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.728113 (E_RNA)
where:
Base-Base interactions energy: -854.540
where: short stacking energy: -365.528
Base-Backbone interact. energy: -1.461
local terms energy: -424.726406
where:
bonds (distance) C4'-P energy: -68.516
bonds (distance) P-C4' energy: -79.614
flat angles C4'-P-C4' energy: -87.903
flat angles P-C4'-P energy: -61.087
tors. eta vs tors. theta energy: -127.607
Dist. restrs. and SS energy: 4.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1161.476542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.476542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.740756 (E_RNA)
where:
Base-Base interactions energy: -782.413
where: short stacking energy: -312.309
Base-Backbone interact. energy: 3.471
local terms energy: -387.798089
where:
bonds (distance) C4'-P energy: -74.117
bonds (distance) P-C4' energy: -75.000
flat angles C4'-P-C4' energy: -85.029
flat angles P-C4'-P energy: -51.309
tors. eta vs tors. theta energy: -102.343
Dist. restrs. and SS energy: 5.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1081.882878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.882878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.550009 (E_RNA)
where:
Base-Base interactions energy: -725.790
where: short stacking energy: -286.142
Base-Backbone interact. energy: -0.911
local terms energy: -359.849297
where:
bonds (distance) C4'-P energy: -67.652
bonds (distance) P-C4' energy: -68.844
flat angles C4'-P-C4' energy: -84.611
flat angles P-C4'-P energy: -40.559
tors. eta vs tors. theta energy: -98.183
Dist. restrs. and SS energy: 4.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -997.991586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.991586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.850866 (E_RNA)
where:
Base-Base interactions energy: -659.419
where: short stacking energy: -269.478
Base-Backbone interact. energy: 0.581
local terms energy: -343.012744
where:
bonds (distance) C4'-P energy: -57.849
bonds (distance) P-C4' energy: -72.223
flat angles C4'-P-C4' energy: -79.393
flat angles P-C4'-P energy: -40.728
tors. eta vs tors. theta energy: -92.820
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: 7, replica: 10
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -876.544887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.544887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.902444 (E_RNA)
where:
Base-Base interactions energy: -567.088
where: short stacking energy: -235.098
Base-Backbone interact. energy: -0.564
local terms energy: -314.250247
where:
bonds (distance) C4'-P energy: -70.315
bonds (distance) P-C4' energy: -56.044
flat angles C4'-P-C4' energy: -72.703
flat angles P-C4'-P energy: -50.217
tors. eta vs tors. theta energy: -64.972
Dist. restrs. and SS energy: 5.358 (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: 1
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -826.437365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.437365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.711343 (E_RNA)
where:
Base-Base interactions energy: -525.683
where: short stacking energy: -208.174
Base-Backbone interact. energy: 1.090
local terms energy: -307.118825
where:
bonds (distance) C4'-P energy: -75.158
bonds (distance) P-C4' energy: -73.231
flat angles C4'-P-C4' energy: -70.555
flat angles P-C4'-P energy: -34.181
tors. eta vs tors. theta energy: -53.994
Dist. restrs. and SS energy: 5.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -783.006668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.006668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.586109 (E_RNA)
where:
Base-Base interactions energy: -505.799
where: short stacking energy: -211.618
Base-Backbone interact. energy: 1.683
local terms energy: -279.469798
where:
bonds (distance) C4'-P energy: -62.619
bonds (distance) P-C4' energy: -60.444
flat angles C4'-P-C4' energy: -62.631
flat angles P-C4'-P energy: -42.287
tors. eta vs tors. theta energy: -51.489
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: 10, replica: 7
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -670.373275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.373275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.459684 (E_RNA)
where:
Base-Base interactions energy: -430.446
where: short stacking energy: -176.884
Base-Backbone interact. energy: -1.164
local terms energy: -243.850558
where:
bonds (distance) C4'-P energy: -50.410
bonds (distance) P-C4' energy: -58.650
flat angles C4'-P-C4' energy: -52.583
flat angles P-C4'-P energy: -42.362
tors. eta vs tors. theta energy: -39.846
Dist. restrs. and SS energy: 5.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1348.202068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.202068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.410872 (E_RNA)
where:
Base-Base interactions energy: -916.759
where: short stacking energy: -361.975
Base-Backbone interact. energy: -1.828
local terms energy: -433.823231
where:
bonds (distance) C4'-P energy: -83.262
bonds (distance) P-C4' energy: -67.759
flat angles C4'-P-C4' energy: -82.786
flat angles P-C4'-P energy: -72.220
tors. eta vs tors. theta energy: -127.796
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: 2, replica: 6
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1313.084556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.084556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.314375 (E_RNA)
where:
Base-Base interactions energy: -876.051
where: short stacking energy: -381.546
Base-Backbone interact. energy: -1.262
local terms energy: -441.001168
where:
bonds (distance) C4'-P energy: -67.303
bonds (distance) P-C4' energy: -79.229
flat angles C4'-P-C4' energy: -95.205
flat angles P-C4'-P energy: -63.416
tors. eta vs tors. theta energy: -135.848
Dist. restrs. and SS energy: 5.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1255.227188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.227188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.511626 (E_RNA)
where:
Base-Base interactions energy: -874.893
where: short stacking energy: -327.719
Base-Backbone interact. energy: -0.416
local terms energy: -384.202674
where:
bonds (distance) C4'-P energy: -75.090
bonds (distance) P-C4' energy: -67.459
flat angles C4'-P-C4' energy: -79.478
flat angles P-C4'-P energy: -55.056
tors. eta vs tors. theta energy: -107.120
Dist. restrs. and SS energy: 4.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1173.223238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.223238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.875441 (E_RNA)
where:
Base-Base interactions energy: -808.339
where: short stacking energy: -323.428
Base-Backbone interact. energy: 0.571
local terms energy: -371.107594
where:
bonds (distance) C4'-P energy: -66.127
bonds (distance) P-C4' energy: -74.391
flat angles C4'-P-C4' energy: -75.493
flat angles P-C4'-P energy: -58.546
tors. eta vs tors. theta energy: -96.551
Dist. restrs. and SS energy: 5.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1095.862496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.862496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.476291 (E_RNA)
where:
Base-Base interactions energy: -744.036
where: short stacking energy: -310.871
Base-Backbone interact. energy: -1.633
local terms energy: -354.806500
where:
bonds (distance) C4'-P energy: -70.024
bonds (distance) P-C4' energy: -66.882
flat angles C4'-P-C4' energy: -76.241
flat angles P-C4'-P energy: -49.082
tors. eta vs tors. theta energy: -92.576
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: 6, replica: 2
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -983.019083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.019083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.271619 (E_RNA)
where:
Base-Base interactions energy: -651.184
where: short stacking energy: -273.252
Base-Backbone interact. energy: -0.479
local terms energy: -335.609448
where:
bonds (distance) C4'-P energy: -71.570
bonds (distance) P-C4' energy: -65.867
flat angles C4'-P-C4' energy: -72.121
flat angles P-C4'-P energy: -43.710
tors. eta vs tors. theta energy: -82.341
Dist. restrs. and SS energy: 4.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -867.205750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.205750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.524527 (E_RNA)
where:
Base-Base interactions energy: -555.981
where: short stacking energy: -231.669
Base-Backbone interact. energy: -1.754
local terms energy: -313.790337
where:
bonds (distance) C4'-P energy: -59.669
bonds (distance) P-C4' energy: -78.726
flat angles C4'-P-C4' energy: -69.869
flat angles P-C4'-P energy: -47.676
tors. eta vs tors. theta energy: -57.851
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: 8, replica: 1
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -859.166555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.166555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.223885 (E_RNA)
where:
Base-Base interactions energy: -550.338
where: short stacking energy: -229.662
Base-Backbone interact. energy: 0.757
local terms energy: -314.643171
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -73.831
flat angles C4'-P-C4' energy: -68.675
flat angles P-C4'-P energy: -43.837
tors. eta vs tors. theta energy: -67.741
Dist. restrs. and SS energy: 5.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -758.984416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.984416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.200929 (E_RNA)
where:
Base-Base interactions energy: -491.190
where: short stacking energy: -189.642
Base-Backbone interact. energy: 7.638
local terms energy: -278.649078
where:
bonds (distance) C4'-P energy: -67.891
bonds (distance) P-C4' energy: -67.060
flat angles C4'-P-C4' energy: -48.525
flat angles P-C4'-P energy: -38.973
tors. eta vs tors. theta energy: -56.200
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -654.818768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.818768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.290873 (E_RNA)
where:
Base-Base interactions energy: -395.129
where: short stacking energy: -168.471
Base-Backbone interact. energy: 1.432
local terms energy: -269.592964
where:
bonds (distance) C4'-P energy: -66.099
bonds (distance) P-C4' energy: -70.391
flat angles C4'-P-C4' energy: -54.020
flat angles P-C4'-P energy: -41.590
tors. eta vs tors. theta energy: -37.493
Dist. restrs. and SS energy: 8.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1349.845114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.845114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.349637 (E_RNA)
where:
Base-Base interactions energy: -919.487
where: short stacking energy: -355.990
Base-Backbone interact. energy: -1.233
local terms energy: -434.629061
where:
bonds (distance) C4'-P energy: -70.582
bonds (distance) P-C4' energy: -80.659
flat angles C4'-P-C4' energy: -95.363
flat angles P-C4'-P energy: -56.346
tors. eta vs tors. theta energy: -131.679
Dist. restrs. and SS energy: 5.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1269.075578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.075578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.875369 (E_RNA)
where:
Base-Base interactions energy: -861.841
where: short stacking energy: -370.155
Base-Backbone interact. energy: -0.519
local terms energy: -412.514816
where:
bonds (distance) C4'-P energy: -59.580
bonds (distance) P-C4' energy: -80.981
flat angles C4'-P-C4' energy: -85.816
flat angles P-C4'-P energy: -46.979
tors. eta vs tors. theta energy: -139.158
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: 3, replica: 3
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1260.126881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.126881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.042308 (E_RNA)
where:
Base-Base interactions energy: -860.430
where: short stacking energy: -325.003
Base-Backbone interact. energy: -1.462
local terms energy: -402.150820
where:
bonds (distance) C4'-P energy: -72.970
bonds (distance) P-C4' energy: -82.066
flat angles C4'-P-C4' energy: -87.395
flat angles P-C4'-P energy: -49.820
tors. eta vs tors. theta energy: -109.900
Dist. restrs. and SS energy: 3.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1150.547820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.547820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.172055 (E_RNA)
where:
Base-Base interactions energy: -786.263
where: short stacking energy: -294.537
Base-Backbone interact. energy: -1.813
local terms energy: -371.096136
where:
bonds (distance) C4'-P energy: -74.445
bonds (distance) P-C4' energy: -66.527
flat angles C4'-P-C4' energy: -80.422
flat angles P-C4'-P energy: -47.328
tors. eta vs tors. theta energy: -102.373
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: 342
Temperature: 1.100000
Total energy: -1085.239142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.239142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.851086 (E_RNA)
where:
Base-Base interactions energy: -716.538
where: short stacking energy: -300.659
Base-Backbone interact. energy: -0.371
local terms energy: -371.942098
where:
bonds (distance) C4'-P energy: -78.465
bonds (distance) P-C4' energy: -66.863
flat angles C4'-P-C4' energy: -74.344
flat angles P-C4'-P energy: -59.583
tors. eta vs tors. theta energy: -92.688
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1040.531887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.531887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.868074 (E_RNA)
where:
Base-Base interactions energy: -693.154
where: short stacking energy: -266.911
Base-Backbone interact. energy: -0.652
local terms energy: -351.062026
where:
bonds (distance) C4'-P energy: -60.140
bonds (distance) P-C4' energy: -57.316
flat angles C4'-P-C4' energy: -88.721
flat angles P-C4'-P energy: -60.878
tors. eta vs tors. theta energy: -84.007
Dist. restrs. and SS energy: 4.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -869.611887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.611887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.578365 (E_RNA)
where:
Base-Base interactions energy: -564.591
where: short stacking energy: -240.782
Base-Backbone interact. energy: 1.768
local terms energy: -310.755052
where:
bonds (distance) C4'-P energy: -59.686
bonds (distance) P-C4' energy: -66.165
flat angles C4'-P-C4' energy: -64.278
flat angles P-C4'-P energy: -47.290
tors. eta vs tors. theta energy: -73.336
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -871.434002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.434002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.872810 (E_RNA)
where:
Base-Base interactions energy: -580.358
where: short stacking energy: -232.130
Base-Backbone interact. energy: 1.819
local terms energy: -300.334430
where:
bonds (distance) C4'-P energy: -46.914
bonds (distance) P-C4' energy: -70.291
flat angles C4'-P-C4' energy: -74.612
flat angles P-C4'-P energy: -46.151
tors. eta vs tors. theta energy: -62.366
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: 5
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -790.260357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.260357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.463551 (E_RNA)
where:
Base-Base interactions energy: -497.693
where: short stacking energy: -207.661
Base-Backbone interact. energy: 0.850
local terms energy: -294.620666
where:
bonds (distance) C4'-P energy: -74.650
bonds (distance) P-C4' energy: -65.289
flat angles C4'-P-C4' energy: -46.314
flat angles P-C4'-P energy: -44.651
tors. eta vs tors. theta energy: -63.717
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: 10, replica: 7
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -652.659117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.659117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.682986 (E_RNA)
where:
Base-Base interactions energy: -414.240
where: short stacking energy: -159.059
Base-Backbone interact. energy: 1.631
local terms energy: -255.074425
where:
bonds (distance) C4'-P energy: -62.503
bonds (distance) P-C4' energy: -63.556
flat angles C4'-P-C4' energy: -58.967
flat angles P-C4'-P energy: -42.829
tors. eta vs tors. theta energy: -27.220
Dist. restrs. and SS energy: 15.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1364.421080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.421080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.886232 (E_RNA)
where:
Base-Base interactions energy: -935.365
where: short stacking energy: -390.792
Base-Backbone interact. energy: -1.555
local terms energy: -432.965629
where:
bonds (distance) C4'-P energy: -86.116
bonds (distance) P-C4' energy: -69.844
flat angles C4'-P-C4' energy: -86.109
flat angles P-C4'-P energy: -57.507
tors. eta vs tors. theta energy: -133.389
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: 2, replica: 6
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1286.469143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.469143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.314164 (E_RNA)
where:
Base-Base interactions energy: -875.136
where: short stacking energy: -384.045
Base-Backbone interact. energy: -0.280
local terms energy: -415.898717
where:
bonds (distance) C4'-P energy: -67.689
bonds (distance) P-C4' energy: -76.861
flat angles C4'-P-C4' energy: -81.918
flat angles P-C4'-P energy: -60.374
tors. eta vs tors. theta energy: -129.056
Dist. restrs. and SS energy: 4.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1242.054802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.054802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.527590 (E_RNA)
where:
Base-Base interactions energy: -839.750
where: short stacking energy: -320.607
Base-Backbone interact. energy: -3.680
local terms energy: -404.096916
where:
bonds (distance) C4'-P energy: -74.704
bonds (distance) P-C4' energy: -80.349
flat angles C4'-P-C4' energy: -86.120
flat angles P-C4'-P energy: -52.041
tors. eta vs tors. theta energy: -110.884
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: 4, replica: 9
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1168.634291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.634291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.529404 (E_RNA)
where:
Base-Base interactions energy: -798.015
where: short stacking energy: -322.597
Base-Backbone interact. energy: 0.517
local terms energy: -379.031467
where:
bonds (distance) C4'-P energy: -75.250
bonds (distance) P-C4' energy: -71.826
flat angles C4'-P-C4' energy: -79.002
flat angles P-C4'-P energy: -48.795
tors. eta vs tors. theta energy: -104.158
Dist. restrs. and SS energy: 7.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1074.645834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.645834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.198145 (E_RNA)
where:
Base-Base interactions energy: -723.692
where: short stacking energy: -302.403
Base-Backbone interact. energy: -1.277
local terms energy: -354.228454
where:
bonds (distance) C4'-P energy: -62.323
bonds (distance) P-C4' energy: -73.611
flat angles C4'-P-C4' energy: -83.866
flat angles P-C4'-P energy: -47.671
tors. eta vs tors. theta energy: -86.758
Dist. restrs. and SS energy: 4.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1035.633626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.633626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.081953 (E_RNA)
where:
Base-Base interactions energy: -684.225
where: short stacking energy: -259.795
Base-Backbone interact. energy: -1.742
local terms energy: -355.114836
where:
bonds (distance) C4'-P energy: -63.688
bonds (distance) P-C4' energy: -75.550
flat angles C4'-P-C4' energy: -80.396
flat angles P-C4'-P energy: -54.370
tors. eta vs tors. theta energy: -81.111
Dist. restrs. and SS energy: 5.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -912.330053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.415035 (E_RNA)
where:
Base-Base interactions energy: -604.126
where: short stacking energy: -254.029
Base-Backbone interact. energy: -0.918
local terms energy: -313.370517
where:
bonds (distance) C4'-P energy: -66.361
bonds (distance) P-C4' energy: -84.528
flat angles C4'-P-C4' energy: -57.645
flat angles P-C4'-P energy: -39.960
tors. eta vs tors. theta energy: -64.877
Dist. restrs. and SS energy: 6.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -850.981503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.981503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.388845 (E_RNA)
where:
Base-Base interactions energy: -552.306
where: short stacking energy: -227.978
Base-Backbone interact. energy: -2.226
local terms energy: -300.857506
where:
bonds (distance) C4'-P energy: -63.952
bonds (distance) P-C4' energy: -63.899
flat angles C4'-P-C4' energy: -65.672
flat angles P-C4'-P energy: -39.116
tors. eta vs tors. theta energy: -68.218
Dist. restrs. and SS energy: 4.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -788.255888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.255888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.119140 (E_RNA)
where:
Base-Base interactions energy: -488.814
where: short stacking energy: -186.904
Base-Backbone interact. energy: -2.075
local terms energy: -306.229647
where:
bonds (distance) C4'-P energy: -66.907
bonds (distance) P-C4' energy: -75.092
flat angles C4'-P-C4' energy: -60.568
flat angles P-C4'-P energy: -48.507
tors. eta vs tors. theta energy: -55.155
Dist. restrs. and SS energy: 8.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -638.543849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.543849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.648069 (E_RNA)
where:
Base-Base interactions energy: -385.995
where: short stacking energy: -158.954
Base-Backbone interact. energy: -0.590
local terms energy: -264.062339
where:
bonds (distance) C4'-P energy: -76.096
bonds (distance) P-C4' energy: -55.376
flat angles C4'-P-C4' energy: -65.724
flat angles P-C4'-P energy: -36.043
tors. eta vs tors. theta energy: -30.824
Dist. restrs. and SS energy: 12.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1356.330177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.330177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.792872 (E_RNA)
where:
Base-Base interactions energy: -921.364
where: short stacking energy: -348.784
Base-Backbone interact. energy: -2.023
local terms energy: -436.405692
where:
bonds (distance) C4'-P energy: -84.420
bonds (distance) P-C4' energy: -84.529
flat angles C4'-P-C4' energy: -89.044
flat angles P-C4'-P energy: -61.153
tors. eta vs tors. theta energy: -117.259
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: 2, replica: 6
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1280.381038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.381038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.734421 (E_RNA)
where:
Base-Base interactions energy: -867.051
where: short stacking energy: -353.278
Base-Backbone interact. energy: -0.068
local terms energy: -419.615468
where:
bonds (distance) C4'-P energy: -72.974
bonds (distance) P-C4' energy: -82.656
flat angles C4'-P-C4' energy: -88.234
flat angles P-C4'-P energy: -47.261
tors. eta vs tors. theta energy: -128.491
Dist. restrs. and SS energy: 6.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1244.424079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.424079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.011887 (E_RNA)
where:
Base-Base interactions energy: -844.699
where: short stacking energy: -336.509
Base-Backbone interact. energy: -1.443
local terms energy: -401.869525
where:
bonds (distance) C4'-P energy: -78.774
bonds (distance) P-C4' energy: -67.410
flat angles C4'-P-C4' energy: -87.243
flat angles P-C4'-P energy: -56.120
tors. eta vs tors. theta energy: -112.323
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1149.397005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.397005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.318211 (E_RNA)
where:
Base-Base interactions energy: -787.871
where: short stacking energy: -304.094
Base-Backbone interact. energy: -1.878
local terms energy: -365.569330
where:
bonds (distance) C4'-P energy: -67.879
bonds (distance) P-C4' energy: -65.756
flat angles C4'-P-C4' energy: -76.229
flat angles P-C4'-P energy: -54.924
tors. eta vs tors. theta energy: -100.781
Dist. restrs. and SS energy: 5.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1054.127923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.127923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.804146 (E_RNA)
where:
Base-Base interactions energy: -711.328
where: short stacking energy: -312.960
Base-Backbone interact. energy: -0.504
local terms energy: -347.972152
where:
bonds (distance) C4'-P energy: -67.423
bonds (distance) P-C4' energy: -62.707
flat angles C4'-P-C4' energy: -77.666
flat angles P-C4'-P energy: -48.109
tors. eta vs tors. theta energy: -92.068
Dist. restrs. and SS energy: 5.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -973.447207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.447207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.912579 (E_RNA)
where:
Base-Base interactions energy: -654.309
where: short stacking energy: -241.476
Base-Backbone interact. energy: 3.509
local terms energy: -326.112508
where:
bonds (distance) C4'-P energy: -71.192
bonds (distance) P-C4' energy: -59.867
flat angles C4'-P-C4' energy: -67.573
flat angles P-C4'-P energy: -59.191
tors. eta vs tors. theta energy: -68.290
Dist. restrs. and SS energy: 3.465 (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: 10
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -899.700717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.700717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.289573 (E_RNA)
where:
Base-Base interactions energy: -581.579
where: short stacking energy: -238.063
Base-Backbone interact. energy: 1.333
local terms energy: -324.043899
where:
bonds (distance) C4'-P energy: -72.703
bonds (distance) P-C4' energy: -64.174
flat angles C4'-P-C4' energy: -71.696
flat angles P-C4'-P energy: -43.360
tors. eta vs tors. theta energy: -72.111
Dist. restrs. and SS energy: 4.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -847.988833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.988833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.539334 (E_RNA)
where:
Base-Base interactions energy: -545.663
where: short stacking energy: -225.638
Base-Backbone interact. energy: 1.892
local terms energy: -308.768767
where:
bonds (distance) C4'-P energy: -54.596
bonds (distance) P-C4' energy: -76.013
flat angles C4'-P-C4' energy: -67.708
flat angles P-C4'-P energy: -55.695
tors. eta vs tors. theta energy: -54.756
Dist. restrs. and SS energy: 4.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -818.858377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.858377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.910582 (E_RNA)
where:
Base-Base interactions energy: -533.090
where: short stacking energy: -214.793
Base-Backbone interact. energy: -0.532
local terms energy: -289.287852
where:
bonds (distance) C4'-P energy: -62.283
bonds (distance) P-C4' energy: -68.451
flat angles C4'-P-C4' energy: -67.308
flat angles P-C4'-P energy: -39.043
tors. eta vs tors. theta energy: -52.202
Dist. restrs. and SS energy: 4.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -640.096707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.096707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.537185 (E_RNA)
where:
Base-Base interactions energy: -415.697
where: short stacking energy: -170.561
Base-Backbone interact. energy: -0.886
local terms energy: -236.954360
where:
bonds (distance) C4'-P energy: -57.518
bonds (distance) P-C4' energy: -46.816
flat angles C4'-P-C4' energy: -65.740
flat angles P-C4'-P energy: -27.155
tors. eta vs tors. theta energy: -39.726
Dist. restrs. and SS energy: 13.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1317.905316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.905316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.599687 (E_RNA)
where:
Base-Base interactions energy: -902.317
where: short stacking energy: -355.995
Base-Backbone interact. energy: 0.086
local terms energy: -419.367930
where:
bonds (distance) C4'-P energy: -77.461
bonds (distance) P-C4' energy: -80.015
flat angles C4'-P-C4' energy: -93.932
flat angles P-C4'-P energy: -52.082
tors. eta vs tors. theta energy: -115.877
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: 2, replica: 6
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1277.745830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.745830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.395011 (E_RNA)
where:
Base-Base interactions energy: -858.284
where: short stacking energy: -380.317
Base-Backbone interact. energy: 2.107
local terms energy: -427.218036
where:
bonds (distance) C4'-P energy: -81.242
bonds (distance) P-C4' energy: -79.587
flat angles C4'-P-C4' energy: -80.628
flat angles P-C4'-P energy: -56.415
tors. eta vs tors. theta energy: -129.347
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: 3, replica: 3
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1215.324497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.324497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.423400 (E_RNA)
where:
Base-Base interactions energy: -833.224
where: short stacking energy: -317.267
Base-Backbone interact. energy: -0.702
local terms energy: -386.497113
where:
bonds (distance) C4'-P energy: -71.322
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -77.963
flat angles P-C4'-P energy: -63.707
tors. eta vs tors. theta energy: -101.949
Dist. restrs. and SS energy: 5.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1079.308952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.308952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.708158 (E_RNA)
where:
Base-Base interactions energy: -713.145
where: short stacking energy: -283.316
Base-Backbone interact. energy: -1.013
local terms energy: -371.550393
where:
bonds (distance) C4'-P energy: -71.763
bonds (distance) P-C4' energy: -80.505
flat angles C4'-P-C4' energy: -73.917
flat angles P-C4'-P energy: -41.860
tors. eta vs tors. theta energy: -103.507
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: 5, replica: 9
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1091.506670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.506670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.671470 (E_RNA)
where:
Base-Base interactions energy: -715.597
where: short stacking energy: -267.766
Base-Backbone interact. energy: -0.502
local terms energy: -379.572535
where:
bonds (distance) C4'-P energy: -66.763
bonds (distance) P-C4' energy: -69.375
flat angles C4'-P-C4' energy: -81.969
flat angles P-C4'-P energy: -60.606
tors. eta vs tors. theta energy: -100.861
Dist. restrs. and SS energy: 4.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -950.483757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.483757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.945730 (E_RNA)
where:
Base-Base interactions energy: -611.311
where: short stacking energy: -247.629
Base-Backbone interact. energy: -2.451
local terms energy: -343.183722
where:
bonds (distance) C4'-P energy: -64.172
bonds (distance) P-C4' energy: -77.927
flat angles C4'-P-C4' energy: -66.381
flat angles P-C4'-P energy: -58.107
tors. eta vs tors. theta energy: -76.597
Dist. restrs. and SS energy: 6.462 (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: 345
Temperature: 1.200000
Total energy: -909.097230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.097230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.754649 (E_RNA)
where:
Base-Base interactions energy: -593.480
where: short stacking energy: -231.475
Base-Backbone interact. energy: -0.941
local terms energy: -319.333815
where:
bonds (distance) C4'-P energy: -54.981
bonds (distance) P-C4' energy: -70.287
flat angles C4'-P-C4' energy: -68.596
flat angles P-C4'-P energy: -49.958
tors. eta vs tors. theta energy: -75.512
Dist. restrs. and SS energy: 4.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -814.256363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.256363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.306489 (E_RNA)
where:
Base-Base interactions energy: -520.352
where: short stacking energy: -211.939
Base-Backbone interact. energy: -1.032
local terms energy: -296.922345
where:
bonds (distance) C4'-P energy: -61.943
bonds (distance) P-C4' energy: -67.870
flat angles C4'-P-C4' energy: -72.685
flat angles P-C4'-P energy: -30.077
tors. eta vs tors. theta energy: -64.347
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -763.745857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.745857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.868214 (E_RNA)
where:
Base-Base interactions energy: -480.959
where: short stacking energy: -181.413
Base-Backbone interact. energy: -0.859
local terms energy: -286.050311
where:
bonds (distance) C4'-P energy: -59.600
bonds (distance) P-C4' energy: -74.252
flat angles C4'-P-C4' energy: -61.323
flat angles P-C4'-P energy: -43.270
tors. eta vs tors. theta energy: -47.605
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: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -624.234952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.234952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.383225 (E_RNA)
where:
Base-Base interactions energy: -361.097
where: short stacking energy: -154.349
Base-Backbone interact. energy: 2.078
local terms energy: -273.363893
where:
bonds (distance) C4'-P energy: -57.100
bonds (distance) P-C4' energy: -75.200
flat angles C4'-P-C4' energy: -57.307
flat angles P-C4'-P energy: -41.611
tors. eta vs tors. theta energy: -42.146
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: 1, replica: 4
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1338.080374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.080374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.515685 (E_RNA)
where:
Base-Base interactions energy: -892.877
where: short stacking energy: -368.059
Base-Backbone interact. energy: -4.944
local terms energy: -444.694997
where:
bonds (distance) C4'-P energy: -79.813
bonds (distance) P-C4' energy: -87.903
flat angles C4'-P-C4' energy: -90.605
flat angles P-C4'-P energy: -67.083
tors. eta vs tors. theta energy: -119.291
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: 2, replica: 6
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1280.942530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.942530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.200340 (E_RNA)
where:
Base-Base interactions energy: -868.018
where: short stacking energy: -372.994
Base-Backbone interact. energy: -0.167
local terms energy: -419.015443
where:
bonds (distance) C4'-P energy: -79.940
bonds (distance) P-C4' energy: -74.603
flat angles C4'-P-C4' energy: -89.314
flat angles P-C4'-P energy: -44.846
tors. eta vs tors. theta energy: -130.312
Dist. restrs. and SS energy: 6.258 (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: 3
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1215.821431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.821431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.103543 (E_RNA)
where:
Base-Base interactions energy: -812.919
where: short stacking energy: -319.699
Base-Backbone interact. energy: 3.419
local terms energy: -410.604169
where:
bonds (distance) C4'-P energy: -69.790
bonds (distance) P-C4' energy: -86.429
flat angles C4'-P-C4' energy: -85.590
flat angles P-C4'-P energy: -57.805
tors. eta vs tors. theta energy: -110.988
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: 4, replica: 2
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1124.034310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.034310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.946613 (E_RNA)
where:
Base-Base interactions energy: -753.307
where: short stacking energy: -311.907
Base-Backbone interact. energy: -1.135
local terms energy: -373.504138
where:
bonds (distance) C4'-P energy: -82.829
bonds (distance) P-C4' energy: -73.160
flat angles C4'-P-C4' energy: -78.173
flat angles P-C4'-P energy: -43.401
tors. eta vs tors. theta energy: -95.941
Dist. restrs. and SS energy: 3.912 (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: 8
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1020.319555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.319555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.075586 (E_RNA)
where:
Base-Base interactions energy: -661.799
where: short stacking energy: -266.488
Base-Backbone interact. energy: -2.280
local terms energy: -360.997130
where:
bonds (distance) C4'-P energy: -69.767
bonds (distance) P-C4' energy: -75.749
flat angles C4'-P-C4' energy: -84.162
flat angles P-C4'-P energy: -48.111
tors. eta vs tors. theta energy: -83.208
Dist. restrs. and SS energy: 4.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1040.598420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.598420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.808573 (E_RNA)
where:
Base-Base interactions energy: -701.759
where: short stacking energy: -287.619
Base-Backbone interact. energy: 2.709
local terms energy: -346.758415
where:
bonds (distance) C4'-P energy: -72.207
bonds (distance) P-C4' energy: -82.380
flat angles C4'-P-C4' energy: -69.857
flat angles P-C4'-P energy: -38.821
tors. eta vs tors. theta energy: -83.494
Dist. restrs. and SS energy: 5.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -842.344212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.344212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.705843 (E_RNA)
where:
Base-Base interactions energy: -542.154
where: short stacking energy: -214.953
Base-Backbone interact. energy: -2.310
local terms energy: -303.241179
where:
bonds (distance) C4'-P energy: -53.317
bonds (distance) P-C4' energy: -71.960
flat angles C4'-P-C4' energy: -64.430
flat angles P-C4'-P energy: -47.827
tors. eta vs tors. theta energy: -65.707
Dist. restrs. and SS energy: 5.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -882.262132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.262132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.717156 (E_RNA)
where:
Base-Base interactions energy: -558.641
where: short stacking energy: -230.340
Base-Backbone interact. energy: -0.114
local terms energy: -328.962044
where:
bonds (distance) C4'-P energy: -66.436
bonds (distance) P-C4' energy: -73.188
flat angles C4'-P-C4' energy: -62.360
flat angles P-C4'-P energy: -51.670
tors. eta vs tors. theta energy: -75.308
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: 5
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -795.013963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.013963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.277451 (E_RNA)
where:
Base-Base interactions energy: -517.192
where: short stacking energy: -215.013
Base-Backbone interact. energy: 2.333
local terms energy: -284.419140
where:
bonds (distance) C4'-P energy: -66.244
bonds (distance) P-C4' energy: -70.282
flat angles C4'-P-C4' energy: -67.230
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -54.291
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: 10, replica: 7
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -633.016136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.016136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.651434 (E_RNA)
where:
Base-Base interactions energy: -385.428
where: short stacking energy: -162.532
Base-Backbone interact. energy: -1.116
local terms energy: -259.107091
where:
bonds (distance) C4'-P energy: -59.254
bonds (distance) P-C4' energy: -73.996
flat angles C4'-P-C4' energy: -63.038
flat angles P-C4'-P energy: -31.897
tors. eta vs tors. theta energy: -30.922
Dist. restrs. and SS energy: 12.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1320.812880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.812880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.887991 (E_RNA)
where:
Base-Base interactions energy: -888.823
where: short stacking energy: -357.261
Base-Backbone interact. energy: 0.420
local terms energy: -438.484929
where:
bonds (distance) C4'-P energy: -83.060
bonds (distance) P-C4' energy: -82.346
flat angles C4'-P-C4' energy: -95.211
flat angles P-C4'-P energy: -60.404
tors. eta vs tors. theta energy: -117.464
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: 2, replica: 6
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1301.612033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.612033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.102052 (E_RNA)
where:
Base-Base interactions energy: -879.220
where: short stacking energy: -377.770
Base-Backbone interact. energy: 0.147
local terms energy: -426.028946
where:
bonds (distance) C4'-P energy: -75.211
bonds (distance) P-C4' energy: -70.344
flat angles C4'-P-C4' energy: -84.779
flat angles P-C4'-P energy: -58.060
tors. eta vs tors. theta energy: -137.635
Dist. restrs. and SS energy: 3.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1233.717753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.717753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.085129 (E_RNA)
where:
Base-Base interactions energy: -849.839
where: short stacking energy: -333.929
Base-Backbone interact. energy: 2.470
local terms energy: -390.715814
where:
bonds (distance) C4'-P energy: -72.012
bonds (distance) P-C4' energy: -56.990
flat angles C4'-P-C4' energy: -92.803
flat angles P-C4'-P energy: -56.786
tors. eta vs tors. theta energy: -112.125
Dist. restrs. and SS energy: 4.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1120.246535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.246535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.994100 (E_RNA)
where:
Base-Base interactions energy: -742.192
where: short stacking energy: -285.462
Base-Backbone interact. energy: -0.720
local terms energy: -384.082509
where:
bonds (distance) C4'-P energy: -71.599
bonds (distance) P-C4' energy: -68.268
flat angles C4'-P-C4' energy: -86.193
flat angles P-C4'-P energy: -63.870
tors. eta vs tors. theta energy: -94.152
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: 5, replica: 8
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1038.591547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.591547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.013009 (E_RNA)
where:
Base-Base interactions energy: -686.219
where: short stacking energy: -276.941
Base-Backbone interact. energy: -0.754
local terms energy: -356.039591
where:
bonds (distance) C4'-P energy: -64.770
bonds (distance) P-C4' energy: -76.558
flat angles C4'-P-C4' energy: -73.366
flat angles P-C4'-P energy: -57.522
tors. eta vs tors. theta energy: -83.824
Dist. restrs. and SS energy: 4.421 (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: 9
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1017.384194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.384194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.969291 (E_RNA)
where:
Base-Base interactions energy: -661.859
where: short stacking energy: -264.462
Base-Backbone interact. energy: -1.307
local terms energy: -359.803622
where:
bonds (distance) C4'-P energy: -80.843
bonds (distance) P-C4' energy: -69.264
flat angles C4'-P-C4' energy: -87.915
flat angles P-C4'-P energy: -44.327
tors. eta vs tors. theta energy: -77.454
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: 7, replica: 1
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -861.550535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.550535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.869644 (E_RNA)
where:
Base-Base interactions energy: -558.767
where: short stacking energy: -218.245
Base-Backbone interact. energy: 1.779
local terms energy: -309.881951
where:
bonds (distance) C4'-P energy: -76.327
bonds (distance) P-C4' energy: -64.901
flat angles C4'-P-C4' energy: -64.693
flat angles P-C4'-P energy: -40.148
tors. eta vs tors. theta energy: -63.813
Dist. restrs. and SS energy: 5.319 (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: 10
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -901.430737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.430737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.238154 (E_RNA)
where:
Base-Base interactions energy: -571.775
where: short stacking energy: -254.420
Base-Backbone interact. energy: -0.652
local terms energy: -334.811452
where:
bonds (distance) C4'-P energy: -65.714
bonds (distance) P-C4' energy: -65.933
flat angles C4'-P-C4' energy: -78.209
flat angles P-C4'-P energy: -47.385
tors. eta vs tors. theta energy: -77.570
Dist. restrs. and SS energy: 5.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -772.179754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.179754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.911304 (E_RNA)
where:
Base-Base interactions energy: -506.444
where: short stacking energy: -210.543
Base-Backbone interact. energy: 1.406
local terms energy: -271.873538
where:
bonds (distance) C4'-P energy: -60.505
bonds (distance) P-C4' energy: -54.507
flat angles C4'-P-C4' energy: -59.304
flat angles P-C4'-P energy: -36.493
tors. eta vs tors. theta energy: -61.065
Dist. restrs. and SS energy: 4.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -631.292469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.292469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.697932 (E_RNA)
where:
Base-Base interactions energy: -389.211
where: short stacking energy: -181.087
Base-Backbone interact. energy: 0.680
local terms energy: -256.167273
where:
bonds (distance) C4'-P energy: -57.081
bonds (distance) P-C4' energy: -56.547
flat angles C4'-P-C4' energy: -64.601
flat angles P-C4'-P energy: -36.324
tors. eta vs tors. theta energy: -41.614
Dist. restrs. and SS energy: 13.405 (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: 4
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1326.302467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.302467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.124745 (E_RNA)
where:
Base-Base interactions energy: -910.536
where: short stacking energy: -355.106
Base-Backbone interact. energy: 1.495
local terms energy: -421.083789
where:
bonds (distance) C4'-P energy: -84.220
bonds (distance) P-C4' energy: -74.311
flat angles C4'-P-C4' energy: -82.727
flat angles P-C4'-P energy: -62.085
tors. eta vs tors. theta energy: -117.739
Dist. restrs. and SS energy: 3.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1292.571103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.571103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.945156 (E_RNA)
where:
Base-Base interactions energy: -860.515
where: short stacking energy: -363.787
Base-Backbone interact. energy: -0.246
local terms energy: -435.184428
where:
bonds (distance) C4'-P energy: -79.682
bonds (distance) P-C4' energy: -76.814
flat angles C4'-P-C4' energy: -79.158
flat angles P-C4'-P energy: -71.594
tors. eta vs tors. theta energy: -127.936
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: 348
Temperature: 1.000000
Total energy: -1213.387529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.387529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.863856 (E_RNA)
where:
Base-Base interactions energy: -827.544
where: short stacking energy: -324.835
Base-Backbone interact. energy: -1.513
local terms energy: -388.806967
where:
bonds (distance) C4'-P energy: -71.013
bonds (distance) P-C4' energy: -68.900
flat angles C4'-P-C4' energy: -90.796
flat angles P-C4'-P energy: -46.355
tors. eta vs tors. theta energy: -111.743
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1060.268239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.268239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.369454 (E_RNA)
where:
Base-Base interactions energy: -700.494
where: short stacking energy: -276.078
Base-Backbone interact. energy: -0.490
local terms energy: -364.385262
where:
bonds (distance) C4'-P energy: -65.670
bonds (distance) P-C4' energy: -79.067
flat angles C4'-P-C4' energy: -76.157
flat angles P-C4'-P energy: -54.739
tors. eta vs tors. theta energy: -88.752
Dist. restrs. and SS energy: 5.101 (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: 8
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1059.507227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.507227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.395266 (E_RNA)
where:
Base-Base interactions energy: -696.446
where: short stacking energy: -289.151
Base-Backbone interact. energy: -2.798
local terms energy: -364.151636
where:
bonds (distance) C4'-P energy: -68.227
bonds (distance) P-C4' energy: -64.026
flat angles C4'-P-C4' energy: -87.231
flat angles P-C4'-P energy: -52.380
tors. eta vs tors. theta energy: -92.287
Dist. restrs. and SS energy: 3.888 (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: 9
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -990.945585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.945585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.981584 (E_RNA)
where:
Base-Base interactions energy: -676.520
where: short stacking energy: -278.827
Base-Backbone interact. energy: -1.413
local terms energy: -318.048737
where:
bonds (distance) C4'-P energy: -59.651
bonds (distance) P-C4' energy: -57.987
flat angles C4'-P-C4' energy: -74.625
flat angles P-C4'-P energy: -44.743
tors. eta vs tors. theta energy: -81.042
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: 7, replica: 1
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -864.295897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.295897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.681794 (E_RNA)
where:
Base-Base interactions energy: -557.369
where: short stacking energy: -238.753
Base-Backbone interact. energy: 0.959
local terms energy: -312.271349
where:
bonds (distance) C4'-P energy: -62.944
bonds (distance) P-C4' energy: -65.151
flat angles C4'-P-C4' energy: -71.285
flat angles P-C4'-P energy: -44.340
tors. eta vs tors. theta energy: -68.551
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: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -844.104374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.104374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.531479 (E_RNA)
where:
Base-Base interactions energy: -542.566
where: short stacking energy: -233.774
Base-Backbone interact. energy: 7.233
local terms energy: -313.198833
where:
bonds (distance) C4'-P energy: -67.453
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -75.197
flat angles P-C4'-P energy: -41.793
tors. eta vs tors. theta energy: -63.154
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -766.794287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.794287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.456868 (E_RNA)
where:
Base-Base interactions energy: -483.029
where: short stacking energy: -209.521
Base-Backbone interact. energy: -0.433
local terms energy: -290.994473
where:
bonds (distance) C4'-P energy: -62.889
bonds (distance) P-C4' energy: -66.291
flat angles C4'-P-C4' energy: -68.489
flat angles P-C4'-P energy: -39.187
tors. eta vs tors. theta energy: -54.139
Dist. restrs. and SS energy: 7.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -619.669581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.669581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.416693 (E_RNA)
where:
Base-Base interactions energy: -365.710
where: short stacking energy: -174.930
Base-Backbone interact. energy: 4.035
local terms energy: -269.741321
where:
bonds (distance) C4'-P energy: -46.603
bonds (distance) P-C4' energy: -69.255
flat angles C4'-P-C4' energy: -76.046
flat angles P-C4'-P energy: -30.726
tors. eta vs tors. theta energy: -47.111
Dist. restrs. and SS energy: 11.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1363.424190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.424190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.639319 (E_RNA)
where:
Base-Base interactions energy: -914.040
where: short stacking energy: -384.149
Base-Backbone interact. energy: -3.280
local terms energy: -449.318838
where:
bonds (distance) C4'-P energy: -72.160
bonds (distance) P-C4' energy: -82.935
flat angles C4'-P-C4' energy: -96.415
flat angles P-C4'-P energy: -66.816
tors. eta vs tors. theta energy: -130.992
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1298.788054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.788054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.366549 (E_RNA)
where:
Base-Base interactions energy: -878.822
where: short stacking energy: -373.908
Base-Backbone interact. energy: -0.054
local terms energy: -425.490777
where:
bonds (distance) C4'-P energy: -81.975
bonds (distance) P-C4' energy: -78.225
flat angles C4'-P-C4' energy: -84.810
flat angles P-C4'-P energy: -53.444
tors. eta vs tors. theta energy: -127.036
Dist. restrs. and SS energy: 5.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1214.733367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.733367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.846227 (E_RNA)
where:
Base-Base interactions energy: -835.520
where: short stacking energy: -317.152
Base-Backbone interact. energy: -1.489
local terms energy: -382.837190
where:
bonds (distance) C4'-P energy: -69.961
bonds (distance) P-C4' energy: -76.618
flat angles C4'-P-C4' energy: -82.884
flat angles P-C4'-P energy: -50.751
tors. eta vs tors. theta energy: -102.622
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: 4, replica: 8
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1080.946112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.946112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.876679 (E_RNA)
where:
Base-Base interactions energy: -706.073
where: short stacking energy: -286.658
Base-Backbone interact. energy: -1.694
local terms energy: -377.109961
where:
bonds (distance) C4'-P energy: -69.063
bonds (distance) P-C4' energy: -84.694
flat angles C4'-P-C4' energy: -74.474
flat angles P-C4'-P energy: -55.688
tors. eta vs tors. theta energy: -93.191
Dist. restrs. and SS energy: 3.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1062.772458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.772458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.322601 (E_RNA)
where:
Base-Base interactions energy: -693.486
where: short stacking energy: -268.421
Base-Backbone interact. energy: -1.706
local terms energy: -374.130266
where:
bonds (distance) C4'-P energy: -75.552
bonds (distance) P-C4' energy: -82.548
flat angles C4'-P-C4' energy: -67.122
flat angles P-C4'-P energy: -60.709
tors. eta vs tors. theta energy: -88.199
Dist. restrs. and SS energy: 6.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1055.546606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.546606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.693259 (E_RNA)
where:
Base-Base interactions energy: -703.081
where: short stacking energy: -286.122
Base-Backbone interact. energy: 4.697
local terms energy: -364.308917
where:
bonds (distance) C4'-P energy: -67.762
bonds (distance) P-C4' energy: -72.407
flat angles C4'-P-C4' energy: -80.170
flat angles P-C4'-P energy: -46.505
tors. eta vs tors. theta energy: -97.465
Dist. restrs. and SS energy: 7.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -869.303673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.303673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.361606 (E_RNA)
where:
Base-Base interactions energy: -552.365
where: short stacking energy: -252.797
Base-Backbone interact. energy: -0.144
local terms energy: -323.853012
where:
bonds (distance) C4'-P energy: -46.853
bonds (distance) P-C4' energy: -84.037
flat angles C4'-P-C4' energy: -70.391
flat angles P-C4'-P energy: -54.713
tors. eta vs tors. theta energy: -67.859
Dist. restrs. and SS energy: 7.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -857.724802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.724802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.545829 (E_RNA)
where:
Base-Base interactions energy: -553.072
where: short stacking energy: -224.021
Base-Backbone interact. energy: -1.670
local terms energy: -308.803251
where:
bonds (distance) C4'-P energy: -60.479
bonds (distance) P-C4' energy: -71.955
flat angles C4'-P-C4' energy: -57.986
flat angles P-C4'-P energy: -45.910
tors. eta vs tors. theta energy: -72.473
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: 9, replica: 5
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -748.472408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.472408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.510601 (E_RNA)
where:
Base-Base interactions energy: -473.112
where: short stacking energy: -205.094
Base-Backbone interact. energy: 0.742
local terms energy: -292.140458
where:
bonds (distance) C4'-P energy: -65.554
bonds (distance) P-C4' energy: -66.100
flat angles C4'-P-C4' energy: -68.086
flat angles P-C4'-P energy: -54.299
tors. eta vs tors. theta energy: -38.101
Dist. restrs. and SS energy: 16.038 (S_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: 349
Temperature: 1.350000
Total energy: -662.037417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.037417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.202623 (E_RNA)
where:
Base-Base interactions energy: -406.563
where: short stacking energy: -156.283
Base-Backbone interact. energy: 3.494
local terms energy: -267.133869
where:
bonds (distance) C4'-P energy: -58.842
bonds (distance) P-C4' energy: -57.386
flat angles C4'-P-C4' energy: -62.582
flat angles P-C4'-P energy: -49.734
tors. eta vs tors. theta energy: -38.590
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: 1, replica: 4
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1342.126961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.126961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.101892 (E_RNA)
where:
Base-Base interactions energy: -906.420
where: short stacking energy: -369.050
Base-Backbone interact. energy: -0.037
local terms energy: -439.645288
where:
bonds (distance) C4'-P energy: -75.092
bonds (distance) P-C4' energy: -82.871
flat angles C4'-P-C4' energy: -103.413
flat angles P-C4'-P energy: -58.578
tors. eta vs tors. theta energy: -119.692
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1320.230736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.230736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.368724 (E_RNA)
where:
Base-Base interactions energy: -884.579
where: short stacking energy: -380.593
Base-Backbone interact. energy: -0.790
local terms energy: -439.999862
where:
bonds (distance) C4'-P energy: -78.519
bonds (distance) P-C4' energy: -77.195
flat angles C4'-P-C4' energy: -90.432
flat angles P-C4'-P energy: -62.990
tors. eta vs tors. theta energy: -130.863
Dist. restrs. and SS energy: 5.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1222.263961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.263961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.650288 (E_RNA)
where:
Base-Base interactions energy: -850.061
where: short stacking energy: -345.847
Base-Backbone interact. energy: -1.460
local terms energy: -376.129449
where:
bonds (distance) C4'-P energy: -59.800
bonds (distance) P-C4' energy: -68.267
flat angles C4'-P-C4' energy: -82.741
flat angles P-C4'-P energy: -48.249
tors. eta vs tors. theta energy: -117.073
Dist. restrs. and SS energy: 5.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1075.666617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.666617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.152128 (E_RNA)
where:
Base-Base interactions energy: -702.109
where: short stacking energy: -282.325
Base-Backbone interact. energy: -1.349
local terms energy: -376.694838
where:
bonds (distance) C4'-P energy: -85.766
bonds (distance) P-C4' energy: -71.094
flat angles C4'-P-C4' energy: -88.188
flat angles P-C4'-P energy: -43.676
tors. eta vs tors. theta energy: -87.971
Dist. restrs. and SS energy: 4.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1086.409177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.409177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.656754 (E_RNA)
where:
Base-Base interactions energy: -732.275
where: short stacking energy: -276.992
Base-Backbone interact. energy: 2.462
local terms energy: -360.844280
where:
bonds (distance) C4'-P energy: -74.502
bonds (distance) P-C4' energy: -74.799
flat angles C4'-P-C4' energy: -76.025
flat angles P-C4'-P energy: -43.079
tors. eta vs tors. theta energy: -92.440
Dist. restrs. and SS energy: 4.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -992.115030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.115030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.299883 (E_RNA)
where:
Base-Base interactions energy: -652.685
where: short stacking energy: -268.491
Base-Backbone interact. energy: -1.200
local terms energy: -343.414950
where:
bonds (distance) C4'-P energy: -68.570
bonds (distance) P-C4' energy: -71.974
flat angles C4'-P-C4' energy: -81.657
flat angles P-C4'-P energy: -43.777
tors. eta vs tors. theta energy: -77.438
Dist. restrs. and SS energy: 5.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -880.438142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.438142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.600924 (E_RNA)
where:
Base-Base interactions energy: -562.927
where: short stacking energy: -232.798
Base-Backbone interact. energy: -0.625
local terms energy: -320.049334
where:
bonds (distance) C4'-P energy: -64.170
bonds (distance) P-C4' energy: -64.364
flat angles C4'-P-C4' energy: -73.093
flat angles P-C4'-P energy: -56.837
tors. eta vs tors. theta energy: -61.585
Dist. restrs. and SS energy: 3.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -872.902941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.902941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.111597 (E_RNA)
where:
Base-Base interactions energy: -568.125
where: short stacking energy: -243.741
Base-Backbone interact. energy: -1.358
local terms energy: -307.628761
where:
bonds (distance) C4'-P energy: -51.013
bonds (distance) P-C4' energy: -59.834
flat angles C4'-P-C4' energy: -76.659
flat angles P-C4'-P energy: -49.143
tors. eta vs tors. theta energy: -70.980
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: 9, replica: 5
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -763.171794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.171794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.050048 (E_RNA)
where:
Base-Base interactions energy: -481.134
where: short stacking energy: -176.573
Base-Backbone interact. energy: -0.182
local terms energy: -287.733710
where:
bonds (distance) C4'-P energy: -59.580
bonds (distance) P-C4' energy: -67.258
flat angles C4'-P-C4' energy: -74.592
flat angles P-C4'-P energy: -37.895
tors. eta vs tors. theta energy: -48.409
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: 10, replica: 7
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -652.021819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.021819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.824601 (E_RNA)
where:
Base-Base interactions energy: -406.841
where: short stacking energy: -166.780
Base-Backbone interact. energy: -1.733
local terms energy: -251.251224
where:
bonds (distance) C4'-P energy: -65.224
bonds (distance) P-C4' energy: -61.687
flat angles C4'-P-C4' energy: -64.671
flat angles P-C4'-P energy: -33.199
tors. eta vs tors. theta energy: -26.470
Dist. restrs. and SS energy: 7.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1362.285999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.285999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.900633 (E_RNA)
where:
Base-Base interactions energy: -933.000
where: short stacking energy: -374.506
Base-Backbone interact. energy: -0.381
local terms energy: -433.519668
where:
bonds (distance) C4'-P energy: -69.875
bonds (distance) P-C4' energy: -84.454
flat angles C4'-P-C4' energy: -85.769
flat angles P-C4'-P energy: -63.540
tors. eta vs tors. theta energy: -129.881
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: 2, replica: 6
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1323.479709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.479709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.535673 (E_RNA)
where:
Base-Base interactions energy: -886.678
where: short stacking energy: -380.714
Base-Backbone interact. energy: -0.862
local terms energy: -440.995665
where:
bonds (distance) C4'-P energy: -80.816
bonds (distance) P-C4' energy: -84.836
flat angles C4'-P-C4' energy: -87.981
flat angles P-C4'-P energy: -61.496
tors. eta vs tors. theta energy: -125.866
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: 3, replica: 3
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1223.862478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.862478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.710066 (E_RNA)
where:
Base-Base interactions energy: -821.236
where: short stacking energy: -330.339
Base-Backbone interact. energy: -2.742
local terms energy: -402.732566
where:
bonds (distance) C4'-P energy: -72.249
bonds (distance) P-C4' energy: -79.405
flat angles C4'-P-C4' energy: -80.236
flat angles P-C4'-P energy: -54.186
tors. eta vs tors. theta energy: -116.658
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1095.634898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.634898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.392238 (E_RNA)
where:
Base-Base interactions energy: -747.203
where: short stacking energy: -312.457
Base-Backbone interact. energy: -1.078
local terms energy: -352.110640
where:
bonds (distance) C4'-P energy: -72.791
bonds (distance) P-C4' energy: -58.694
flat angles C4'-P-C4' energy: -73.243
flat angles P-C4'-P energy: -42.566
tors. eta vs tors. theta energy: -104.816
Dist. restrs. and SS energy: 4.757 (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: 9
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1080.645248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.645248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.873522 (E_RNA)
where:
Base-Base interactions energy: -716.070
where: short stacking energy: -281.712
Base-Backbone interact. energy: -0.188
local terms energy: -368.615073
where:
bonds (distance) C4'-P energy: -65.172
bonds (distance) P-C4' energy: -71.573
flat angles C4'-P-C4' energy: -77.727
flat angles P-C4'-P energy: -60.069
tors. eta vs tors. theta energy: -94.073
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -996.658749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.658749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.652577 (E_RNA)
where:
Base-Base interactions energy: -652.416
where: short stacking energy: -268.561
Base-Backbone interact. energy: 0.856
local terms energy: -349.093328
where:
bonds (distance) C4'-P energy: -71.714
bonds (distance) P-C4' energy: -68.669
flat angles C4'-P-C4' energy: -72.818
flat angles P-C4'-P energy: -49.989
tors. eta vs tors. theta energy: -85.904
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: 1
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -870.117378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.117378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.647683 (E_RNA)
where:
Base-Base interactions energy: -557.824
where: short stacking energy: -237.908
Base-Backbone interact. energy: 1.964
local terms energy: -317.787385
where:
bonds (distance) C4'-P energy: -68.104
bonds (distance) P-C4' energy: -70.868
flat angles C4'-P-C4' energy: -63.857
flat angles P-C4'-P energy: -50.758
tors. eta vs tors. theta energy: -64.201
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: 8, replica: 10
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -874.723693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.723693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.811744 (E_RNA)
where:
Base-Base interactions energy: -566.443
where: short stacking energy: -225.391
Base-Backbone interact. energy: 0.216
local terms energy: -312.584401
where:
bonds (distance) C4'-P energy: -74.548
bonds (distance) P-C4' energy: -74.324
flat angles C4'-P-C4' energy: -66.268
flat angles P-C4'-P energy: -32.887
tors. eta vs tors. theta energy: -64.557
Dist. restrs. and SS energy: 4.088 (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: 5
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -753.842345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.842345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.738119 (E_RNA)
where:
Base-Base interactions energy: -492.145
where: short stacking energy: -193.769
Base-Backbone interact. energy: -0.499
local terms energy: -267.094160
where:
bonds (distance) C4'-P energy: -63.070
bonds (distance) P-C4' energy: -51.992
flat angles C4'-P-C4' energy: -54.544
flat angles P-C4'-P energy: -40.646
tors. eta vs tors. theta energy: -56.843
Dist. restrs. and SS energy: 5.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -741.978331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.978331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.719217 (E_RNA)
where:
Base-Base interactions energy: -479.821
where: short stacking energy: -218.374
Base-Backbone interact. energy: 6.968
local terms energy: -274.867182
where:
bonds (distance) C4'-P energy: -60.095
bonds (distance) P-C4' energy: -53.240
flat angles C4'-P-C4' energy: -69.786
flat angles P-C4'-P energy: -42.876
tors. eta vs tors. theta energy: -48.870
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: 6
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1317.752020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.752020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.379702 (E_RNA)
where:
Base-Base interactions energy: -907.736
where: short stacking energy: -384.660
Base-Backbone interact. energy: -0.538
local terms energy: -413.105809
where:
bonds (distance) C4'-P energy: -69.571
bonds (distance) P-C4' energy: -76.496
flat angles C4'-P-C4' energy: -80.058
flat angles P-C4'-P energy: -61.874
tors. eta vs tors. theta energy: -125.108
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1322.041691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.041691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.458368 (E_RNA)
where:
Base-Base interactions energy: -913.980
where: short stacking energy: -358.662
Base-Backbone interact. energy: -0.778
local terms energy: -412.699927
where:
bonds (distance) C4'-P energy: -67.389
bonds (distance) P-C4' energy: -71.803
flat angles C4'-P-C4' energy: -86.708
flat angles P-C4'-P energy: -60.355
tors. eta vs tors. theta energy: -126.445
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: 3, replica: 3
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1198.680047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.680047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.775047 (E_RNA)
where:
Base-Base interactions energy: -811.767
where: short stacking energy: -321.592
Base-Backbone interact. energy: -0.145
local terms energy: -390.862352
where:
bonds (distance) C4'-P energy: -70.586
bonds (distance) P-C4' energy: -84.701
flat angles C4'-P-C4' energy: -62.220
flat angles P-C4'-P energy: -61.758
tors. eta vs tors. theta energy: -111.598
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1077.937577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.937577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.988369 (E_RNA)
where:
Base-Base interactions energy: -699.598
where: short stacking energy: -286.277
Base-Backbone interact. energy: -0.695
local terms energy: -382.695925
where:
bonds (distance) C4'-P energy: -76.352
bonds (distance) P-C4' energy: -69.184
flat angles C4'-P-C4' energy: -90.675
flat angles P-C4'-P energy: -50.784
tors. eta vs tors. theta energy: -95.701
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1091.212786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.212786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.176111 (E_RNA)
where:
Base-Base interactions energy: -740.699
where: short stacking energy: -298.453
Base-Backbone interact. energy: -1.263
local terms energy: -353.213261
where:
bonds (distance) C4'-P energy: -67.988
bonds (distance) P-C4' energy: -53.265
flat angles C4'-P-C4' energy: -92.134
flat angles P-C4'-P energy: -41.162
tors. eta vs tors. theta energy: -98.665
Dist. restrs. and SS energy: 3.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1014.598766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.446165 (E_RNA)
where:
Base-Base interactions energy: -670.778
where: short stacking energy: -263.996
Base-Backbone interact. energy: 1.191
local terms energy: -349.859144
where:
bonds (distance) C4'-P energy: -64.603
bonds (distance) P-C4' energy: -67.544
flat angles C4'-P-C4' energy: -85.536
flat angles P-C4'-P energy: -52.874
tors. eta vs tors. theta energy: -79.302
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: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -908.628918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.628918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.487019 (E_RNA)
where:
Base-Base interactions energy: -601.698
where: short stacking energy: -215.963
Base-Backbone interact. energy: 6.655
local terms energy: -318.444012
where:
bonds (distance) C4'-P energy: -57.468
bonds (distance) P-C4' energy: -73.056
flat angles C4'-P-C4' energy: -58.432
flat angles P-C4'-P energy: -53.091
tors. eta vs tors. theta energy: -76.397
Dist. restrs. and SS energy: 4.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -896.377682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.377682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.318859 (E_RNA)
where:
Base-Base interactions energy: -572.623
where: short stacking energy: -235.768
Base-Backbone interact. energy: 1.262
local terms energy: -329.957578
where:
bonds (distance) C4'-P energy: -80.877
bonds (distance) P-C4' energy: -78.065
flat angles C4'-P-C4' energy: -77.256
flat angles P-C4'-P energy: -33.476
tors. eta vs tors. theta energy: -60.283
Dist. restrs. and SS energy: 4.941 (S_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: 352
Temperature: 1.300000
Total energy: -751.602348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.602348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.054374 (E_RNA)
where:
Base-Base interactions energy: -475.378
where: short stacking energy: -174.103
Base-Backbone interact. energy: -1.338
local terms energy: -280.338156
where:
bonds (distance) C4'-P energy: -63.226
bonds (distance) P-C4' energy: -65.706
flat angles C4'-P-C4' energy: -67.947
flat angles P-C4'-P energy: -45.919
tors. eta vs tors. theta energy: -37.540
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: 10, replica: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -720.226972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.226972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.585482 (E_RNA)
where:
Base-Base interactions energy: -471.484
where: short stacking energy: -178.771
Base-Backbone interact. energy: 7.046
local terms energy: -264.147322
where:
bonds (distance) C4'-P energy: -51.771
bonds (distance) P-C4' energy: -71.405
flat angles C4'-P-C4' energy: -59.438
flat angles P-C4'-P energy: -33.605
tors. eta vs tors. theta energy: -47.928
Dist. restrs. and SS energy: 8.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1349.756970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.756970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.860455 (E_RNA)
where:
Base-Base interactions energy: -913.262
where: short stacking energy: -392.060
Base-Backbone interact. energy: -0.384
local terms energy: -440.214566
where:
bonds (distance) C4'-P energy: -76.159
bonds (distance) P-C4' energy: -83.253
flat angles C4'-P-C4' energy: -85.637
flat angles P-C4'-P energy: -61.589
tors. eta vs tors. theta energy: -133.576
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: 2, replica: 4
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1304.947847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.947847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.591874 (E_RNA)
where:
Base-Base interactions energy: -881.873
where: short stacking energy: -348.357
Base-Backbone interact. energy: -2.027
local terms energy: -424.692043
where:
bonds (distance) C4'-P energy: -74.196
bonds (distance) P-C4' energy: -85.166
flat angles C4'-P-C4' energy: -77.906
flat angles P-C4'-P energy: -64.940
tors. eta vs tors. theta energy: -122.484
Dist. restrs. and SS energy: 3.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1227.281306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.281306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.616508 (E_RNA)
where:
Base-Base interactions energy: -853.670
where: short stacking energy: -331.112
Base-Backbone interact. energy: -1.910
local terms energy: -376.036705
where:
bonds (distance) C4'-P energy: -67.480
bonds (distance) P-C4' energy: -62.859
flat angles C4'-P-C4' energy: -85.775
flat angles P-C4'-P energy: -43.413
tors. eta vs tors. theta energy: -116.510
Dist. restrs. and SS energy: 4.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1159.333845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.333845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.537351 (E_RNA)
where:
Base-Base interactions energy: -755.719
where: short stacking energy: -299.515
Base-Backbone interact. energy: -2.502
local terms energy: -405.316774
where:
bonds (distance) C4'-P energy: -74.255
bonds (distance) P-C4' energy: -81.007
flat angles C4'-P-C4' energy: -83.328
flat angles P-C4'-P energy: -61.468
tors. eta vs tors. theta energy: -105.259
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1051.994449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.994449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.273072 (E_RNA)
where:
Base-Base interactions energy: -716.632
where: short stacking energy: -277.106
Base-Backbone interact. energy: -2.067
local terms energy: -337.573662
where:
bonds (distance) C4'-P energy: -58.529
bonds (distance) P-C4' energy: -66.819
flat angles C4'-P-C4' energy: -74.952
flat angles P-C4'-P energy: -52.931
tors. eta vs tors. theta energy: -84.343
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: 6, replica: 2
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1000.229365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.229365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.487376 (E_RNA)
where:
Base-Base interactions energy: -666.657
where: short stacking energy: -261.396
Base-Backbone interact. energy: 0.864
local terms energy: -339.694406
where:
bonds (distance) C4'-P energy: -47.286
bonds (distance) P-C4' energy: -68.176
flat angles C4'-P-C4' energy: -77.803
flat angles P-C4'-P energy: -51.010
tors. eta vs tors. theta energy: -95.420
Dist. restrs. and SS energy: 5.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -926.348296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.348296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.968728 (E_RNA)
where:
Base-Base interactions energy: -602.351
where: short stacking energy: -238.936
Base-Backbone interact. energy: -0.685
local terms energy: -329.932269
where:
bonds (distance) C4'-P energy: -69.065
bonds (distance) P-C4' energy: -77.400
flat angles C4'-P-C4' energy: -69.361
flat angles P-C4'-P energy: -48.963
tors. eta vs tors. theta energy: -65.144
Dist. restrs. and SS energy: 6.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -838.117065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.117065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.563727 (E_RNA)
where:
Base-Base interactions energy: -539.195
where: short stacking energy: -216.212
Base-Backbone interact. energy: 0.724
local terms energy: -304.092328
where:
bonds (distance) C4'-P energy: -71.739
bonds (distance) P-C4' energy: -70.314
flat angles C4'-P-C4' energy: -70.418
flat angles P-C4'-P energy: -30.711
tors. eta vs tors. theta energy: -60.910
Dist. restrs. and SS energy: 4.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -778.510857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.510857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.290263 (E_RNA)
where:
Base-Base interactions energy: -506.088
where: short stacking energy: -204.065
Base-Backbone interact. energy: 0.331
local terms energy: -282.533988
where:
bonds (distance) C4'-P energy: -64.988
bonds (distance) P-C4' energy: -70.507
flat angles C4'-P-C4' energy: -61.306
flat angles P-C4'-P energy: -38.838
tors. eta vs tors. theta energy: -46.895
Dist. restrs. and SS energy: 9.779 (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: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -771.480385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.480385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.732689 (E_RNA)
where:
Base-Base interactions energy: -502.174
where: short stacking energy: -196.012
Base-Backbone interact. energy: 0.642
local terms energy: -274.200547
where:
bonds (distance) C4'-P energy: -76.556
bonds (distance) P-C4' energy: -59.289
flat angles C4'-P-C4' energy: -69.908
flat angles P-C4'-P energy: -28.380
tors. eta vs tors. theta energy: -40.068
Dist. restrs. and SS energy: 4.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1372.422427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.422427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.413786 (E_RNA)
where:
Base-Base interactions energy: -941.517
where: short stacking energy: -402.749
Base-Backbone interact. energy: -2.696
local terms energy: -432.201000
where:
bonds (distance) C4'-P energy: -75.834
bonds (distance) P-C4' energy: -76.866
flat angles C4'-P-C4' energy: -85.753
flat angles P-C4'-P energy: -58.714
tors. eta vs tors. theta energy: -135.035
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1332.278443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.278443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.951107 (E_RNA)
where:
Base-Base interactions energy: -915.277
where: short stacking energy: -361.908
Base-Backbone interact. energy: 0.556
local terms energy: -421.230676
where:
bonds (distance) C4'-P energy: -71.594
bonds (distance) P-C4' energy: -81.322
flat angles C4'-P-C4' energy: -91.953
flat angles P-C4'-P energy: -56.072
tors. eta vs tors. theta energy: -120.290
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: 3, replica: 3
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1197.194319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.194319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.617788 (E_RNA)
where:
Base-Base interactions energy: -807.992
where: short stacking energy: -330.290
Base-Backbone interact. energy: -1.170
local terms energy: -392.455666
where:
bonds (distance) C4'-P energy: -67.846
bonds (distance) P-C4' energy: -73.121
flat angles C4'-P-C4' energy: -85.692
flat angles P-C4'-P energy: -54.386
tors. eta vs tors. theta energy: -111.411
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1177.176357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.176357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.773427 (E_RNA)
where:
Base-Base interactions energy: -809.164
where: short stacking energy: -333.209
Base-Backbone interact. energy: -1.045
local terms energy: -371.564846
where:
bonds (distance) C4'-P energy: -71.224
bonds (distance) P-C4' energy: -57.612
flat angles C4'-P-C4' energy: -69.783
flat angles P-C4'-P energy: -67.267
tors. eta vs tors. theta energy: -105.679
Dist. restrs. and SS energy: 4.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1084.166888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.166888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.510316 (E_RNA)
where:
Base-Base interactions energy: -736.863
where: short stacking energy: -280.633
Base-Backbone interact. energy: -1.981
local terms energy: -350.666934
where:
bonds (distance) C4'-P energy: -61.797
bonds (distance) P-C4' energy: -71.948
flat angles C4'-P-C4' energy: -81.546
flat angles P-C4'-P energy: -44.587
tors. eta vs tors. theta energy: -90.789
Dist. restrs. and SS energy: 5.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1027.032086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.032086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.275620 (E_RNA)
where:
Base-Base interactions energy: -655.770
where: short stacking energy: -258.981
Base-Backbone interact. energy: -0.199
local terms energy: -376.306654
where:
bonds (distance) C4'-P energy: -73.648
bonds (distance) P-C4' energy: -79.734
flat angles C4'-P-C4' energy: -75.395
flat angles P-C4'-P energy: -55.082
tors. eta vs tors. theta energy: -92.447
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -912.395413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.395413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.957721 (E_RNA)
where:
Base-Base interactions energy: -590.629
where: short stacking energy: -242.245
Base-Backbone interact. energy: -0.526
local terms energy: -325.802944
where:
bonds (distance) C4'-P energy: -79.732
bonds (distance) P-C4' energy: -63.405
flat angles C4'-P-C4' energy: -64.851
flat angles P-C4'-P energy: -51.389
tors. eta vs tors. theta energy: -66.426
Dist. restrs. and SS energy: 4.562 (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: 1
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -824.571877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.571877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.733157 (E_RNA)
where:
Base-Base interactions energy: -527.164
where: short stacking energy: -196.542
Base-Backbone interact. energy: 1.522
local terms energy: -308.090999
where:
bonds (distance) C4'-P energy: -66.206
bonds (distance) P-C4' energy: -76.181
flat angles C4'-P-C4' energy: -63.417
flat angles P-C4'-P energy: -44.123
tors. eta vs tors. theta energy: -58.164
Dist. restrs. and SS energy: 9.161 (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: 5
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -795.210108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.210108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.222036 (E_RNA)
where:
Base-Base interactions energy: -506.597
where: short stacking energy: -202.301
Base-Backbone interact. energy: -1.763
local terms energy: -293.861952
where:
bonds (distance) C4'-P energy: -67.829
bonds (distance) P-C4' energy: -72.136
flat angles C4'-P-C4' energy: -65.221
flat angles P-C4'-P energy: -27.696
tors. eta vs tors. theta energy: -60.980
Dist. restrs. and SS energy: 7.012 (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: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -712.926076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.926076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.453707 (E_RNA)
where:
Base-Base interactions energy: -439.586
where: short stacking energy: -200.305
Base-Backbone interact. energy: -0.366
local terms energy: -278.502465
where:
bonds (distance) C4'-P energy: -64.826
bonds (distance) P-C4' energy: -52.236
flat angles C4'-P-C4' energy: -67.475
flat angles P-C4'-P energy: -42.779
tors. eta vs tors. theta energy: -51.186
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: 1, replica: 6
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1350.300272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.300272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.251510 (E_RNA)
where:
Base-Base interactions energy: -908.106
where: short stacking energy: -387.204
Base-Backbone interact. energy: -0.584
local terms energy: -445.561980
where:
bonds (distance) C4'-P energy: -78.594
bonds (distance) P-C4' energy: -87.086
flat angles C4'-P-C4' energy: -91.235
flat angles P-C4'-P energy: -52.199
tors. eta vs tors. theta energy: -136.448
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1319.499586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.499586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.268831 (E_RNA)
where:
Base-Base interactions energy: -887.768
where: short stacking energy: -334.739
Base-Backbone interact. energy: -0.051
local terms energy: -435.449266
where:
bonds (distance) C4'-P energy: -78.739
bonds (distance) P-C4' energy: -81.987
flat angles C4'-P-C4' energy: -83.396
flat angles P-C4'-P energy: -64.690
tors. eta vs tors. theta energy: -126.637
Dist. restrs. and SS energy: 3.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1198.216925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.216925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.065150 (E_RNA)
where:
Base-Base interactions energy: -816.915
where: short stacking energy: -317.860
Base-Backbone interact. energy: -2.406
local terms energy: -383.744460
where:
bonds (distance) C4'-P energy: -75.626
bonds (distance) P-C4' energy: -69.675
flat angles C4'-P-C4' energy: -77.172
flat angles P-C4'-P energy: -49.221
tors. eta vs tors. theta energy: -112.051
Dist. restrs. and SS energy: 4.848 (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: 9
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1119.985633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.985633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.342557 (E_RNA)
where:
Base-Base interactions energy: -738.806
where: short stacking energy: -301.663
Base-Backbone interact. energy: -0.870
local terms energy: -384.666176
where:
bonds (distance) C4'-P energy: -84.316
bonds (distance) P-C4' energy: -62.202
flat angles C4'-P-C4' energy: -85.032
flat angles P-C4'-P energy: -51.728
tors. eta vs tors. theta energy: -101.387
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: 5, replica: 2
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1086.200825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.312589 (E_RNA)
where:
Base-Base interactions energy: -716.661
where: short stacking energy: -291.567
Base-Backbone interact. energy: 1.977
local terms energy: -375.628232
where:
bonds (distance) C4'-P energy: -71.195
bonds (distance) P-C4' energy: -70.090
flat angles C4'-P-C4' energy: -76.766
flat angles P-C4'-P energy: -59.989
tors. eta vs tors. theta energy: -97.589
Dist. restrs. and SS energy: 4.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1024.644270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.644270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.934940 (E_RNA)
where:
Base-Base interactions energy: -702.392
where: short stacking energy: -268.569
Base-Backbone interact. energy: 2.736
local terms energy: -329.278921
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -73.347
flat angles C4'-P-C4' energy: -77.710
flat angles P-C4'-P energy: -37.904
tors. eta vs tors. theta energy: -80.065
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -911.227238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.151892 (E_RNA)
where:
Base-Base interactions energy: -587.339
where: short stacking energy: -253.272
Base-Backbone interact. energy: 3.033
local terms energy: -331.846029
where:
bonds (distance) C4'-P energy: -64.873
bonds (distance) P-C4' energy: -73.514
flat angles C4'-P-C4' energy: -73.982
flat angles P-C4'-P energy: -46.067
tors. eta vs tors. theta energy: -73.411
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: 8, replica: 1
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -820.729403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.729403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.357883 (E_RNA)
where:
Base-Base interactions energy: -516.994
where: short stacking energy: -219.974
Base-Backbone interact. energy: -1.784
local terms energy: -309.579457
where:
bonds (distance) C4'-P energy: -70.379
bonds (distance) P-C4' energy: -64.790
flat angles C4'-P-C4' energy: -64.084
flat angles P-C4'-P energy: -47.087
tors. eta vs tors. theta energy: -63.240
Dist. restrs. and SS energy: 7.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -766.697297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.697297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.937690 (E_RNA)
where:
Base-Base interactions energy: -494.133
where: short stacking energy: -203.983
Base-Backbone interact. energy: -0.892
local terms energy: -276.912587
where:
bonds (distance) C4'-P energy: -60.377
bonds (distance) P-C4' energy: -58.561
flat angles C4'-P-C4' energy: -55.916
flat angles P-C4'-P energy: -50.424
tors. eta vs tors. theta energy: -51.634
Dist. restrs. and SS energy: 5.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -691.164003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.164003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.153930 (E_RNA)
where:
Base-Base interactions energy: -425.483
where: short stacking energy: -165.759
Base-Backbone interact. energy: 1.339
local terms energy: -273.009657
where:
bonds (distance) C4'-P energy: -66.231
bonds (distance) P-C4' energy: -68.552
flat angles C4'-P-C4' energy: -64.038
flat angles P-C4'-P energy: -38.901
tors. eta vs tors. theta energy: -35.287
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: 1, replica: 4
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1351.371099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.371099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.088450 (E_RNA)
where:
Base-Base interactions energy: -922.525
where: short stacking energy: -373.574
Base-Backbone interact. energy: 1.184
local terms energy: -433.746731
where:
bonds (distance) C4'-P energy: -70.006
bonds (distance) P-C4' energy: -78.745
flat angles C4'-P-C4' energy: -89.277
flat angles P-C4'-P energy: -66.896
tors. eta vs tors. theta energy: -128.823
Dist. restrs. and SS energy: 3.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1309.839271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.839271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.953202 (E_RNA)
where:
Base-Base interactions energy: -884.818
where: short stacking energy: -379.391
Base-Backbone interact. energy: -0.076
local terms energy: -429.058747
where:
bonds (distance) C4'-P energy: -80.768
bonds (distance) P-C4' energy: -66.770
flat angles C4'-P-C4' energy: -93.777
flat angles P-C4'-P energy: -58.906
tors. eta vs tors. theta energy: -128.837
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: 3, replica: 3
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1241.843250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.843250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.318970 (E_RNA)
where:
Base-Base interactions energy: -828.693
where: short stacking energy: -329.463
Base-Backbone interact. energy: 0.955
local terms energy: -418.580612
where:
bonds (distance) C4'-P energy: -75.399
bonds (distance) P-C4' energy: -83.063
flat angles C4'-P-C4' energy: -83.542
flat angles P-C4'-P energy: -53.693
tors. eta vs tors. theta energy: -122.883
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1128.858128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.858128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.552634 (E_RNA)
where:
Base-Base interactions energy: -761.688
where: short stacking energy: -301.785
Base-Backbone interact. energy: -2.631
local terms energy: -370.234434
where:
bonds (distance) C4'-P energy: -69.537
bonds (distance) P-C4' energy: -68.169
flat angles C4'-P-C4' energy: -85.287
flat angles P-C4'-P energy: -49.670
tors. eta vs tors. theta energy: -97.571
Dist. restrs. and SS energy: 5.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1107.144505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.144505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.843380 (E_RNA)
where:
Base-Base interactions energy: -739.955
where: short stacking energy: -315.830
Base-Backbone interact. energy: -0.300
local terms energy: -371.588154
where:
bonds (distance) C4'-P energy: -70.266
bonds (distance) P-C4' energy: -61.596
flat angles C4'-P-C4' energy: -82.933
flat angles P-C4'-P energy: -58.313
tors. eta vs tors. theta energy: -98.480
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: 6, replica: 2
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1083.133213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.133213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.128665 (E_RNA)
where:
Base-Base interactions energy: -716.523
where: short stacking energy: -302.787
Base-Backbone interact. energy: -1.188
local terms energy: -374.418234
where:
bonds (distance) C4'-P energy: -66.920
bonds (distance) P-C4' energy: -72.435
flat angles C4'-P-C4' energy: -88.459
flat angles P-C4'-P energy: -50.351
tors. eta vs tors. theta energy: -96.254
Dist. restrs. and SS energy: 8.995 (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: 10
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -877.681182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.681182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.990357 (E_RNA)
where:
Base-Base interactions energy: -545.792
where: short stacking energy: -223.126
Base-Backbone interact. energy: -0.400
local terms energy: -335.798372
where:
bonds (distance) C4'-P energy: -68.481
bonds (distance) P-C4' energy: -69.806
flat angles C4'-P-C4' energy: -76.285
flat angles P-C4'-P energy: -52.959
tors. eta vs tors. theta energy: -68.267
Dist. restrs. and SS energy: 4.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -831.556717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.556717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.946917 (E_RNA)
where:
Base-Base interactions energy: -532.206
where: short stacking energy: -200.139
Base-Backbone interact. energy: 2.136
local terms energy: -305.876668
where:
bonds (distance) C4'-P energy: -74.780
bonds (distance) P-C4' energy: -64.845
flat angles C4'-P-C4' energy: -70.696
flat angles P-C4'-P energy: -39.986
tors. eta vs tors. theta energy: -55.570
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: 7
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -752.527833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.527833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.879824 (E_RNA)
where:
Base-Base interactions energy: -467.820
where: short stacking energy: -184.712
Base-Backbone interact. energy: 3.074
local terms energy: -295.133298
where:
bonds (distance) C4'-P energy: -64.683
bonds (distance) P-C4' energy: -64.575
flat angles C4'-P-C4' energy: -66.042
flat angles P-C4'-P energy: -39.379
tors. eta vs tors. theta energy: -60.455
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: 10, replica: 5
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -745.872782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.872782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.245956 (E_RNA)
where:
Base-Base interactions energy: -488.117
where: short stacking energy: -200.904
Base-Backbone interact. energy: 0.406
local terms energy: -263.535022
where:
bonds (distance) C4'-P energy: -54.959
bonds (distance) P-C4' energy: -53.277
flat angles C4'-P-C4' energy: -65.938
flat angles P-C4'-P energy: -30.247
tors. eta vs tors. theta energy: -59.115
Dist. restrs. and SS energy: 5.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1364.584189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.584189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.399748 (E_RNA)
where:
Base-Base interactions energy: -937.804
where: short stacking energy: -352.020
Base-Backbone interact. energy: 0.492
local terms energy: -431.088161
where:
bonds (distance) C4'-P energy: -81.615
bonds (distance) P-C4' energy: -72.669
flat angles C4'-P-C4' energy: -89.861
flat angles P-C4'-P energy: -62.197
tors. eta vs tors. theta energy: -124.746
Dist. restrs. and SS energy: 3.816 (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: 6
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1294.842710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.842710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.355073 (E_RNA)
where:
Base-Base interactions energy: -866.677
where: short stacking energy: -368.562
Base-Backbone interact. energy: -0.915
local terms energy: -431.763286
where:
bonds (distance) C4'-P energy: -78.062
bonds (distance) P-C4' energy: -84.173
flat angles C4'-P-C4' energy: -87.664
flat angles P-C4'-P energy: -55.835
tors. eta vs tors. theta energy: -126.029
Dist. restrs. and SS energy: 4.512 (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: 357
Temperature: 1.000000
Total energy: -1226.840036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.840036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.264640 (E_RNA)
where:
Base-Base interactions energy: -837.164
where: short stacking energy: -343.432
Base-Backbone interact. energy: -1.230
local terms energy: -392.870744
where:
bonds (distance) C4'-P energy: -69.017
bonds (distance) P-C4' energy: -74.427
flat angles C4'-P-C4' energy: -84.860
flat angles P-C4'-P energy: -57.992
tors. eta vs tors. theta energy: -106.574
Dist. restrs. and SS energy: 4.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1129.967030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.967030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.350858 (E_RNA)
where:
Base-Base interactions energy: -760.652
where: short stacking energy: -314.888
Base-Backbone interact. energy: -0.013
local terms energy: -375.686013
where:
bonds (distance) C4'-P energy: -69.357
bonds (distance) P-C4' energy: -70.436
flat angles C4'-P-C4' energy: -79.203
flat angles P-C4'-P energy: -58.802
tors. eta vs tors. theta energy: -97.887
Dist. restrs. and SS energy: 6.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1038.922249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.922249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.017256 (E_RNA)
where:
Base-Base interactions energy: -671.365
where: short stacking energy: -265.964
Base-Backbone interact. energy: -1.065
local terms energy: -371.587008
where:
bonds (distance) C4'-P energy: -79.374
bonds (distance) P-C4' energy: -68.398
flat angles C4'-P-C4' energy: -80.952
flat angles P-C4'-P energy: -52.333
tors. eta vs tors. theta energy: -90.529
Dist. restrs. and SS energy: 5.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1048.847132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.847132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.594642 (E_RNA)
where:
Base-Base interactions energy: -712.663
where: short stacking energy: -301.527
Base-Backbone interact. energy: -0.903
local terms energy: -339.028034
where:
bonds (distance) C4'-P energy: -55.950
bonds (distance) P-C4' energy: -65.147
flat angles C4'-P-C4' energy: -74.178
flat angles P-C4'-P energy: -47.248
tors. eta vs tors. theta energy: -96.505
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: 10
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -866.189661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.189661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.734782 (E_RNA)
where:
Base-Base interactions energy: -567.043
where: short stacking energy: -222.153
Base-Backbone interact. energy: 1.938
local terms energy: -306.630207
where:
bonds (distance) C4'-P energy: -46.561
bonds (distance) P-C4' energy: -74.208
flat angles C4'-P-C4' energy: -84.441
flat angles P-C4'-P energy: -42.606
tors. eta vs tors. theta energy: -58.815
Dist. restrs. and SS energy: 5.545 (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: 357
Temperature: 1.250000
Total energy: -842.756167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.756167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.552512 (E_RNA)
where:
Base-Base interactions energy: -542.993
where: short stacking energy: -230.084
Base-Backbone interact. energy: 3.520
local terms energy: -309.079560
where:
bonds (distance) C4'-P energy: -63.426
bonds (distance) P-C4' energy: -72.506
flat angles C4'-P-C4' energy: -71.193
flat angles P-C4'-P energy: -35.628
tors. eta vs tors. theta energy: -66.327
Dist. restrs. and SS energy: 5.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -775.266230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.266230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.914313 (E_RNA)
where:
Base-Base interactions energy: -522.912
where: short stacking energy: -209.693
Base-Backbone interact. energy: -0.650
local terms energy: -263.351707
where:
bonds (distance) C4'-P energy: -60.057
bonds (distance) P-C4' energy: -69.709
flat angles C4'-P-C4' energy: -62.411
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -48.799
Dist. restrs. and SS energy: 11.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -717.276850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.276850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.103914 (E_RNA)
where:
Base-Base interactions energy: -443.356
where: short stacking energy: -176.253
Base-Backbone interact. energy: 0.262
local terms energy: -284.009576
where:
bonds (distance) C4'-P energy: -55.158
bonds (distance) P-C4' energy: -74.496
flat angles C4'-P-C4' energy: -77.758
flat angles P-C4'-P energy: -32.293
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 9.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1356.105548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.105548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.915936 (E_RNA)
where:
Base-Base interactions energy: -929.466
where: short stacking energy: -349.648
Base-Backbone interact. energy: -0.709
local terms energy: -429.740944
where:
bonds (distance) C4'-P energy: -73.122
bonds (distance) P-C4' energy: -81.311
flat angles C4'-P-C4' energy: -93.283
flat angles P-C4'-P energy: -57.959
tors. eta vs tors. theta energy: -124.066
Dist. restrs. and SS energy: 3.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1294.065893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.065893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.073404 (E_RNA)
where:
Base-Base interactions energy: -873.289
where: short stacking energy: -348.912
Base-Backbone interact. energy: -0.413
local terms energy: -424.371805
where:
bonds (distance) C4'-P energy: -69.197
bonds (distance) P-C4' energy: -79.020
flat angles C4'-P-C4' energy: -90.736
flat angles P-C4'-P energy: -55.951
tors. eta vs tors. theta energy: -129.468
Dist. restrs. and SS energy: 4.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1222.661651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.661651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.221840 (E_RNA)
where:
Base-Base interactions energy: -834.507
where: short stacking energy: -344.710
Base-Backbone interact. energy: -1.690
local terms energy: -390.025172
where:
bonds (distance) C4'-P energy: -72.951
bonds (distance) P-C4' energy: -73.879
flat angles C4'-P-C4' energy: -88.398
flat angles P-C4'-P energy: -50.095
tors. eta vs tors. theta energy: -104.702
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1131.502044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.502044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.120662 (E_RNA)
where:
Base-Base interactions energy: -754.676
where: short stacking energy: -325.666
Base-Backbone interact. energy: 0.570
local terms energy: -385.014405
where:
bonds (distance) C4'-P energy: -70.758
bonds (distance) P-C4' energy: -68.644
flat angles C4'-P-C4' energy: -88.350
flat angles P-C4'-P energy: -51.210
tors. eta vs tors. theta energy: -106.053
Dist. restrs. and SS energy: 7.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1076.462493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.462493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.722193 (E_RNA)
where:
Base-Base interactions energy: -724.648
where: short stacking energy: -293.529
Base-Backbone interact. energy: 0.241
local terms energy: -356.315631
where:
bonds (distance) C4'-P energy: -66.421
bonds (distance) P-C4' energy: -69.314
flat angles C4'-P-C4' energy: -76.808
flat angles P-C4'-P energy: -48.771
tors. eta vs tors. theta energy: -95.001
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -1031.435177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.435177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.656279 (E_RNA)
where:
Base-Base interactions energy: -692.091
where: short stacking energy: -289.108
Base-Backbone interact. energy: -1.065
local terms energy: -343.500349
where:
bonds (distance) C4'-P energy: -68.661
bonds (distance) P-C4' energy: -74.382
flat angles C4'-P-C4' energy: -70.297
flat angles P-C4'-P energy: -50.979
tors. eta vs tors. theta energy: -79.182
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: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -897.667929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.667929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.010405 (E_RNA)
where:
Base-Base interactions energy: -578.247
where: short stacking energy: -238.665
Base-Backbone interact. energy: 0.120
local terms energy: -323.883213
where:
bonds (distance) C4'-P energy: -73.088
bonds (distance) P-C4' energy: -73.063
flat angles C4'-P-C4' energy: -80.453
flat angles P-C4'-P energy: -35.366
tors. eta vs tors. theta energy: -61.913
Dist. restrs. and SS energy: 4.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -838.019787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.019787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.204111 (E_RNA)
where:
Base-Base interactions energy: -540.379
where: short stacking energy: -221.940
Base-Backbone interact. energy: -1.482
local terms energy: -301.343023
where:
bonds (distance) C4'-P energy: -67.238
bonds (distance) P-C4' energy: -66.434
flat angles C4'-P-C4' energy: -67.199
flat angles P-C4'-P energy: -40.136
tors. eta vs tors. theta energy: -60.336
Dist. restrs. and SS energy: 5.184 (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: 7
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -767.319305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.319305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.013141 (E_RNA)
where:
Base-Base interactions energy: -489.051
where: short stacking energy: -192.435
Base-Backbone interact. energy: -2.183
local terms energy: -283.779122
where:
bonds (distance) C4'-P energy: -67.439
bonds (distance) P-C4' energy: -62.345
flat angles C4'-P-C4' energy: -64.863
flat angles P-C4'-P energy: -34.746
tors. eta vs tors. theta energy: -54.386
Dist. restrs. and SS energy: 7.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -703.869712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.869712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.380596 (E_RNA)
where:
Base-Base interactions energy: -430.027
where: short stacking energy: -170.339
Base-Backbone interact. energy: 2.595
local terms energy: -291.949233
where:
bonds (distance) C4'-P energy: -56.658
bonds (distance) P-C4' energy: -75.204
flat angles C4'-P-C4' energy: -73.648
flat angles P-C4'-P energy: -40.232
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 15.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1361.011632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.011632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.343756 (E_RNA)
where:
Base-Base interactions energy: -942.792
where: short stacking energy: -355.139
Base-Backbone interact. energy: -0.824
local terms energy: -420.728268
where:
bonds (distance) C4'-P energy: -69.947
bonds (distance) P-C4' energy: -75.883
flat angles C4'-P-C4' energy: -87.130
flat angles P-C4'-P energy: -65.598
tors. eta vs tors. theta energy: -122.170
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: 2, replica: 6
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1317.418032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.418032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.616196 (E_RNA)
where:
Base-Base interactions energy: -906.701
where: short stacking energy: -379.270
Base-Backbone interact. energy: -0.952
local terms energy: -413.963112
where:
bonds (distance) C4'-P energy: -79.773
bonds (distance) P-C4' energy: -77.845
flat angles C4'-P-C4' energy: -78.721
flat angles P-C4'-P energy: -50.905
tors. eta vs tors. theta energy: -126.718
Dist. restrs. and SS energy: 4.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1173.523304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.523304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.027950 (E_RNA)
where:
Base-Base interactions energy: -801.657
where: short stacking energy: -309.014
Base-Backbone interact. energy: -1.877
local terms energy: -373.493635
where:
bonds (distance) C4'-P energy: -74.719
bonds (distance) P-C4' energy: -75.332
flat angles C4'-P-C4' energy: -75.931
flat angles P-C4'-P energy: -45.718
tors. eta vs tors. theta energy: -101.794
Dist. restrs. and SS energy: 3.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1110.108012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.108012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.287222 (E_RNA)
where:
Base-Base interactions energy: -727.621
where: short stacking energy: -299.167
Base-Backbone interact. energy: -1.309
local terms energy: -386.357111
where:
bonds (distance) C4'-P energy: -70.533
bonds (distance) P-C4' energy: -72.503
flat angles C4'-P-C4' energy: -88.992
flat angles P-C4'-P energy: -60.253
tors. eta vs tors. theta energy: -94.076
Dist. restrs. and SS energy: 5.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1117.187373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.187373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.743065 (E_RNA)
where:
Base-Base interactions energy: -739.272
where: short stacking energy: -295.321
Base-Backbone interact. energy: -0.523
local terms energy: -380.948928
where:
bonds (distance) C4'-P energy: -67.790
bonds (distance) P-C4' energy: -78.631
flat angles C4'-P-C4' energy: -77.485
flat angles P-C4'-P energy: -54.259
tors. eta vs tors. theta energy: -102.784
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: 8
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1006.063913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.063913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.441154 (E_RNA)
where:
Base-Base interactions energy: -673.795
where: short stacking energy: -256.590
Base-Backbone interact. energy: -2.424
local terms energy: -335.221397
where:
bonds (distance) C4'-P energy: -74.053
bonds (distance) P-C4' energy: -66.528
flat angles C4'-P-C4' energy: -69.913
flat angles P-C4'-P energy: -47.423
tors. eta vs tors. theta energy: -77.305
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: 7, replica: 1
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -946.014613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.014613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.034587 (E_RNA)
where:
Base-Base interactions energy: -618.187
where: short stacking energy: -248.191
Base-Backbone interact. energy: 1.266
local terms energy: -335.113636
where:
bonds (distance) C4'-P energy: -79.833
bonds (distance) P-C4' energy: -71.063
flat angles C4'-P-C4' energy: -70.103
flat angles P-C4'-P energy: -35.106
tors. eta vs tors. theta energy: -79.009
Dist. restrs. and SS energy: 6.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -820.217059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.217059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.791245 (E_RNA)
where:
Base-Base interactions energy: -528.481
where: short stacking energy: -206.935
Base-Backbone interact. energy: 0.550
local terms energy: -298.859884
where:
bonds (distance) C4'-P energy: -68.326
bonds (distance) P-C4' energy: -68.080
flat angles C4'-P-C4' energy: -55.422
flat angles P-C4'-P energy: -43.063
tors. eta vs tors. theta energy: -63.968
Dist. restrs. and SS energy: 6.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -769.112415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.112415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.344097 (E_RNA)
where:
Base-Base interactions energy: -498.824
where: short stacking energy: -210.451
Base-Backbone interact. energy: -1.511
local terms energy: -276.009224
where:
bonds (distance) C4'-P energy: -57.077
bonds (distance) P-C4' energy: -57.262
flat angles C4'-P-C4' energy: -65.592
flat angles P-C4'-P energy: -42.346
tors. eta vs tors. theta energy: -53.732
Dist. restrs. and SS energy: 7.232 (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: 5
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -715.262664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.262664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.727754 (E_RNA)
where:
Base-Base interactions energy: -437.687
where: short stacking energy: -175.927
Base-Backbone interact. energy: -0.237
local terms energy: -286.803679
where:
bonds (distance) C4'-P energy: -81.900
bonds (distance) P-C4' energy: -60.034
flat angles C4'-P-C4' energy: -57.747
flat angles P-C4'-P energy: -34.230
tors. eta vs tors. theta energy: -52.892
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: 1, replica: 4
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1358.408562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.408562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.389432 (E_RNA)
where:
Base-Base interactions energy: -939.648
where: short stacking energy: -364.631
Base-Backbone interact. energy: -1.221
local terms energy: -421.520597
where:
bonds (distance) C4'-P energy: -66.357
bonds (distance) P-C4' energy: -76.879
flat angles C4'-P-C4' energy: -91.311
flat angles P-C4'-P energy: -59.394
tors. eta vs tors. theta energy: -127.579
Dist. restrs. and SS energy: 3.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1313.901566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.901566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.454661 (E_RNA)
where:
Base-Base interactions energy: -884.259
where: short stacking energy: -366.934
Base-Backbone interact. energy: -2.142
local terms energy: -432.053671
where:
bonds (distance) C4'-P energy: -77.470
bonds (distance) P-C4' energy: -64.079
flat angles C4'-P-C4' energy: -88.034
flat angles P-C4'-P energy: -64.284
tors. eta vs tors. theta energy: -138.186
Dist. restrs. and SS energy: 4.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1165.169311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.169311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.106843 (E_RNA)
where:
Base-Base interactions energy: -787.120
where: short stacking energy: -322.227
Base-Backbone interact. energy: -3.606
local terms energy: -378.380547
where:
bonds (distance) C4'-P energy: -64.376
bonds (distance) P-C4' energy: -72.982
flat angles C4'-P-C4' energy: -81.445
flat angles P-C4'-P energy: -53.773
tors. eta vs tors. theta energy: -105.806
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1180.471361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.471361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.824414 (E_RNA)
where:
Base-Base interactions energy: -810.987
where: short stacking energy: -324.259
Base-Backbone interact. energy: 0.595
local terms energy: -374.432074
where:
bonds (distance) C4'-P energy: -66.238
bonds (distance) P-C4' energy: -70.261
flat angles C4'-P-C4' energy: -86.909
flat angles P-C4'-P energy: -44.657
tors. eta vs tors. theta energy: -106.367
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1091.221980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.221980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.713694 (E_RNA)
where:
Base-Base interactions energy: -730.523
where: short stacking energy: -309.468
Base-Backbone interact. energy: -0.702
local terms energy: -364.487926
where:
bonds (distance) C4'-P energy: -66.774
bonds (distance) P-C4' energy: -66.053
flat angles C4'-P-C4' energy: -83.198
flat angles P-C4'-P energy: -48.786
tors. eta vs tors. theta energy: -99.677
Dist. restrs. and SS energy: 4.492 (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: 8
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -1002.700721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.465551 (E_RNA)
where:
Base-Base interactions energy: -643.437
where: short stacking energy: -258.598
Base-Backbone interact. energy: 2.608
local terms energy: -368.637032
where:
bonds (distance) C4'-P energy: -72.968
bonds (distance) P-C4' energy: -75.735
flat angles C4'-P-C4' energy: -70.656
flat angles P-C4'-P energy: -61.216
tors. eta vs tors. theta energy: -88.062
Dist. restrs. and SS energy: 6.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -883.790103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.790103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.515313 (E_RNA)
where:
Base-Base interactions energy: -557.966
where: short stacking energy: -221.601
Base-Backbone interact. energy: 0.619
local terms energy: -338.169213
where:
bonds (distance) C4'-P energy: -76.258
bonds (distance) P-C4' energy: -72.952
flat angles C4'-P-C4' energy: -75.604
flat angles P-C4'-P energy: -46.096
tors. eta vs tors. theta energy: -67.259
Dist. restrs. and SS energy: 11.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -815.986047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.986047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.712298 (E_RNA)
where:
Base-Base interactions energy: -519.898
where: short stacking energy: -196.633
Base-Backbone interact. energy: 1.326
local terms energy: -303.139989
where:
bonds (distance) C4'-P energy: -73.998
bonds (distance) P-C4' energy: -67.559
flat angles C4'-P-C4' energy: -63.694
flat angles P-C4'-P energy: -45.525
tors. eta vs tors. theta energy: -52.364
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -796.404986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.404986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.383041 (E_RNA)
where:
Base-Base interactions energy: -522.694
where: short stacking energy: -194.881
Base-Backbone interact. energy: -0.391
local terms energy: -283.298326
where:
bonds (distance) C4'-P energy: -51.451
bonds (distance) P-C4' energy: -69.816
flat angles C4'-P-C4' energy: -67.190
flat angles P-C4'-P energy: -33.739
tors. eta vs tors. theta energy: -61.101
Dist. restrs. and SS energy: 9.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -659.146671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.146671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.914777 (E_RNA)
where:
Base-Base interactions energy: -404.605
where: short stacking energy: -147.374
Base-Backbone interact. energy: 0.101
local terms energy: -270.410597
where:
bonds (distance) C4'-P energy: -44.762
bonds (distance) P-C4' energy: -67.258
flat angles C4'-P-C4' energy: -66.924
flat angles P-C4'-P energy: -49.458
tors. eta vs tors. theta energy: -42.009
Dist. restrs. and SS energy: 15.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1382.795257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.795257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.654171 (E_RNA)
where:
Base-Base interactions energy: -933.646
where: short stacking energy: -364.040
Base-Backbone interact. energy: -1.287
local terms energy: -451.720999
where:
bonds (distance) C4'-P energy: -79.835
bonds (distance) P-C4' energy: -91.106
flat angles C4'-P-C4' energy: -90.602
flat angles P-C4'-P energy: -63.831
tors. eta vs tors. theta energy: -126.347
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: 2, replica: 6
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1312.130964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.130964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.554530 (E_RNA)
where:
Base-Base interactions energy: -873.153
where: short stacking energy: -378.156
Base-Backbone interact. energy: -0.817
local terms energy: -443.584591
where:
bonds (distance) C4'-P energy: -79.700
bonds (distance) P-C4' energy: -81.051
flat angles C4'-P-C4' energy: -81.784
flat angles P-C4'-P energy: -68.080
tors. eta vs tors. theta energy: -132.970
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: 3, replica: 2
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1144.465441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.465441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.327878 (E_RNA)
where:
Base-Base interactions energy: -769.852
where: short stacking energy: -293.704
Base-Backbone interact. energy: -1.315
local terms energy: -377.160924
where:
bonds (distance) C4'-P energy: -70.240
bonds (distance) P-C4' energy: -78.290
flat angles C4'-P-C4' energy: -80.400
flat angles P-C4'-P energy: -45.650
tors. eta vs tors. theta energy: -102.581
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1158.741911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.741911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.418646 (E_RNA)
where:
Base-Base interactions energy: -805.705
where: short stacking energy: -314.219
Base-Backbone interact. energy: -1.189
local terms energy: -355.524682
where:
bonds (distance) C4'-P energy: -59.508
bonds (distance) P-C4' energy: -65.834
flat angles C4'-P-C4' energy: -76.889
flat angles P-C4'-P energy: -50.445
tors. eta vs tors. theta energy: -102.850
Dist. restrs. and SS energy: 3.677 (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: 9
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1032.272652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.272652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.246451 (E_RNA)
where:
Base-Base interactions energy: -694.165
where: short stacking energy: -280.380
Base-Backbone interact. energy: 0.388
local terms energy: -343.469113
where:
bonds (distance) C4'-P energy: -60.677
bonds (distance) P-C4' energy: -64.425
flat angles C4'-P-C4' energy: -79.045
flat angles P-C4'-P energy: -49.061
tors. eta vs tors. theta energy: -90.261
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: 6, replica: 8
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -967.777559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.777559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.738746 (E_RNA)
where:
Base-Base interactions energy: -629.654
where: short stacking energy: -257.808
Base-Backbone interact. energy: -0.183
local terms energy: -343.902147
where:
bonds (distance) C4'-P energy: -66.507
bonds (distance) P-C4' energy: -72.140
flat angles C4'-P-C4' energy: -83.877
flat angles P-C4'-P energy: -50.718
tors. eta vs tors. theta energy: -70.661
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -895.610219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.610219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.637893 (E_RNA)
where:
Base-Base interactions energy: -558.814
where: short stacking energy: -235.182
Base-Backbone interact. energy: 1.243
local terms energy: -346.067492
where:
bonds (distance) C4'-P energy: -69.143
bonds (distance) P-C4' energy: -75.009
flat angles C4'-P-C4' energy: -71.240
flat angles P-C4'-P energy: -49.168
tors. eta vs tors. theta energy: -81.508
Dist. restrs. and SS energy: 8.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -882.520411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.520411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.987473 (E_RNA)
where:
Base-Base interactions energy: -580.887
where: short stacking energy: -225.613
Base-Backbone interact. energy: 0.564
local terms energy: -306.664780
where:
bonds (distance) C4'-P energy: -66.655
bonds (distance) P-C4' energy: -58.057
flat angles C4'-P-C4' energy: -74.344
flat angles P-C4'-P energy: -43.819
tors. eta vs tors. theta energy: -63.790
Dist. restrs. and SS energy: 4.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -751.452365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.452365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.696025 (E_RNA)
where:
Base-Base interactions energy: -471.208
where: short stacking energy: -197.829
Base-Backbone interact. energy: -2.102
local terms energy: -288.386058
where:
bonds (distance) C4'-P energy: -71.810
bonds (distance) P-C4' energy: -64.728
flat angles C4'-P-C4' energy: -64.422
flat angles P-C4'-P energy: -35.020
tors. eta vs tors. theta energy: -52.407
Dist. restrs. and SS energy: 10.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -652.592740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.592740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.323835 (E_RNA)
where:
Base-Base interactions energy: -410.645
where: short stacking energy: -162.163
Base-Backbone interact. energy: 2.565
local terms energy: -255.243951
where:
bonds (distance) C4'-P energy: -64.068
bonds (distance) P-C4' energy: -51.003
flat angles C4'-P-C4' energy: -60.905
flat angles P-C4'-P energy: -41.389
tors. eta vs tors. theta energy: -37.879
Dist. restrs. and SS energy: 10.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1345.391237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.391237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.686893 (E_RNA)
where:
Base-Base interactions energy: -929.729
where: short stacking energy: -378.484
Base-Backbone interact. energy: -0.804
local terms energy: -419.153069
where:
bonds (distance) C4'-P energy: -81.143
bonds (distance) P-C4' energy: -68.383
flat angles C4'-P-C4' energy: -92.227
flat angles P-C4'-P energy: -58.154
tors. eta vs tors. theta energy: -119.246
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: 2, replica: 6
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1303.330569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.330569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.093218 (E_RNA)
where:
Base-Base interactions energy: -874.451
where: short stacking energy: -380.254
Base-Backbone interact. energy: -0.858
local terms energy: -432.784265
where:
bonds (distance) C4'-P energy: -65.330
bonds (distance) P-C4' energy: -79.431
flat angles C4'-P-C4' energy: -92.058
flat angles P-C4'-P energy: -57.019
tors. eta vs tors. theta energy: -138.947
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1238.675231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.675231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.809484 (E_RNA)
where:
Base-Base interactions energy: -848.907
where: short stacking energy: -331.858
Base-Backbone interact. energy: -0.446
local terms energy: -393.456606
where:
bonds (distance) C4'-P energy: -58.977
bonds (distance) P-C4' energy: -76.815
flat angles C4'-P-C4' energy: -84.613
flat angles P-C4'-P energy: -62.651
tors. eta vs tors. theta energy: -110.400
Dist. restrs. and SS energy: 4.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1102.425698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.425698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.427771 (E_RNA)
where:
Base-Base interactions energy: -729.911
where: short stacking energy: -312.389
Base-Backbone interact. energy: -1.333
local terms energy: -375.183650
where:
bonds (distance) C4'-P energy: -71.860
bonds (distance) P-C4' energy: -65.686
flat angles C4'-P-C4' energy: -77.921
flat angles P-C4'-P energy: -57.536
tors. eta vs tors. theta energy: -102.181
Dist. restrs. and SS energy: 4.002 (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: 9
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1081.305791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.305791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.186646 (E_RNA)
where:
Base-Base interactions energy: -718.126
where: short stacking energy: -289.322
Base-Backbone interact. energy: -1.772
local terms energy: -367.288674
where:
bonds (distance) C4'-P energy: -64.867
bonds (distance) P-C4' energy: -72.186
flat angles C4'-P-C4' energy: -80.956
flat angles P-C4'-P energy: -52.316
tors. eta vs tors. theta energy: -96.963
Dist. restrs. and SS energy: 5.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -995.190932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.190932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.689323 (E_RNA)
where:
Base-Base interactions energy: -653.236
where: short stacking energy: -255.994
Base-Backbone interact. energy: -0.048
local terms energy: -346.404998
where:
bonds (distance) C4'-P energy: -68.419
bonds (distance) P-C4' energy: -62.034
flat angles C4'-P-C4' energy: -81.807
flat angles P-C4'-P energy: -53.261
tors. eta vs tors. theta energy: -80.883
Dist. restrs. and SS energy: 4.498 (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: 362
Temperature: 1.200000
Total energy: -862.997816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.997816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.075043 (E_RNA)
where:
Base-Base interactions energy: -538.767
where: short stacking energy: -229.985
Base-Backbone interact. energy: -0.624
local terms energy: -327.684099
where:
bonds (distance) C4'-P energy: -78.498
bonds (distance) P-C4' energy: -65.404
flat angles C4'-P-C4' energy: -71.749
flat angles P-C4'-P energy: -44.475
tors. eta vs tors. theta energy: -67.559
Dist. restrs. and SS energy: 4.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -808.920180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.920180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.798770 (E_RNA)
where:
Base-Base interactions energy: -521.086
where: short stacking energy: -218.414
Base-Backbone interact. energy: -1.349
local terms energy: -291.363387
where:
bonds (distance) C4'-P energy: -59.803
bonds (distance) P-C4' energy: -64.387
flat angles C4'-P-C4' energy: -73.053
flat angles P-C4'-P energy: -39.034
tors. eta vs tors. theta energy: -55.086
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -698.824321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.824321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.958741 (E_RNA)
where:
Base-Base interactions energy: -433.181
where: short stacking energy: -184.649
Base-Backbone interact. energy: 1.066
local terms energy: -272.843442
where:
bonds (distance) C4'-P energy: -61.602
bonds (distance) P-C4' energy: -56.855
flat angles C4'-P-C4' energy: -65.593
flat angles P-C4'-P energy: -35.565
tors. eta vs tors. theta energy: -53.229
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: 7
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -734.953554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.953554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.638611 (E_RNA)
where:
Base-Base interactions energy: -471.693
where: short stacking energy: -199.373
Base-Backbone interact. energy: 0.079
local terms energy: -276.024126
where:
bonds (distance) C4'-P energy: -59.246
bonds (distance) P-C4' energy: -55.743
flat angles C4'-P-C4' energy: -71.854
flat angles P-C4'-P energy: -36.135
tors. eta vs tors. theta energy: -53.046
Dist. restrs. and SS energy: 12.685 (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: 4
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1334.207697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.207697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.866800 (E_RNA)
where:
Base-Base interactions energy: -902.512
where: short stacking energy: -351.671
Base-Backbone interact. energy: -4.063
local terms energy: -432.292181
where:
bonds (distance) C4'-P energy: -71.296
bonds (distance) P-C4' energy: -68.414
flat angles C4'-P-C4' energy: -95.165
flat angles P-C4'-P energy: -69.744
tors. eta vs tors. theta energy: -127.673
Dist. restrs. and SS energy: 4.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1309.013719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.013719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.645027 (E_RNA)
where:
Base-Base interactions energy: -860.829
where: short stacking energy: -381.765
Base-Backbone interact. energy: -0.250
local terms energy: -452.565925
where:
bonds (distance) C4'-P energy: -78.125
bonds (distance) P-C4' energy: -74.725
flat angles C4'-P-C4' energy: -97.768
flat angles P-C4'-P energy: -65.008
tors. eta vs tors. theta energy: -136.940
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1229.558563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.558563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.698852 (E_RNA)
where:
Base-Base interactions energy: -845.183
where: short stacking energy: -320.808
Base-Backbone interact. energy: -1.565
local terms energy: -385.950730
where:
bonds (distance) C4'-P energy: -70.297
bonds (distance) P-C4' energy: -77.809
flat angles C4'-P-C4' energy: -76.104
flat angles P-C4'-P energy: -56.108
tors. eta vs tors. theta energy: -105.633
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: 4, replica: 2
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1087.766580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.766580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.704904 (E_RNA)
where:
Base-Base interactions energy: -731.601
where: short stacking energy: -312.381
Base-Backbone interact. energy: -0.450
local terms energy: -360.653387
where:
bonds (distance) C4'-P energy: -63.691
bonds (distance) P-C4' energy: -78.596
flat angles C4'-P-C4' energy: -73.766
flat angles P-C4'-P energy: -61.144
tors. eta vs tors. theta energy: -83.457
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: 5, replica: 9
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1064.410861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.410861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.761094 (E_RNA)
where:
Base-Base interactions energy: -696.058
where: short stacking energy: -282.729
Base-Backbone interact. energy: -0.204
local terms energy: -373.498916
where:
bonds (distance) C4'-P energy: -78.559
bonds (distance) P-C4' energy: -72.319
flat angles C4'-P-C4' energy: -78.584
flat angles P-C4'-P energy: -45.746
tors. eta vs tors. theta energy: -98.292
Dist. restrs. and SS energy: 5.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -972.787634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.787634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.575324 (E_RNA)
where:
Base-Base interactions energy: -652.564
where: short stacking energy: -262.912
Base-Backbone interact. energy: 5.199
local terms energy: -330.209860
where:
bonds (distance) C4'-P energy: -65.295
bonds (distance) P-C4' energy: -72.772
flat angles C4'-P-C4' energy: -66.850
flat angles P-C4'-P energy: -47.148
tors. eta vs tors. theta energy: -78.145
Dist. restrs. and SS energy: 4.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -848.073624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.073624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.553349 (E_RNA)
where:
Base-Base interactions energy: -557.416
where: short stacking energy: -235.918
Base-Backbone interact. energy: 3.707
local terms energy: -299.844324
where:
bonds (distance) C4'-P energy: -56.752
bonds (distance) P-C4' energy: -61.898
flat angles C4'-P-C4' energy: -65.033
flat angles P-C4'-P energy: -42.888
tors. eta vs tors. theta energy: -73.274
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -800.869608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.869608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.753195 (E_RNA)
where:
Base-Base interactions energy: -502.250
where: short stacking energy: -206.319
Base-Backbone interact. energy: -0.375
local terms energy: -302.128426
where:
bonds (distance) C4'-P energy: -67.330
bonds (distance) P-C4' energy: -77.470
flat angles C4'-P-C4' energy: -64.326
flat angles P-C4'-P energy: -44.592
tors. eta vs tors. theta energy: -48.410
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: 9, replica: 5
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -700.540804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.540804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.723581 (E_RNA)
where:
Base-Base interactions energy: -442.209
where: short stacking energy: -175.363
Base-Backbone interact. energy: 1.587
local terms energy: -269.101642
where:
bonds (distance) C4'-P energy: -44.727
bonds (distance) P-C4' energy: -73.079
flat angles C4'-P-C4' energy: -62.601
flat angles P-C4'-P energy: -47.144
tors. eta vs tors. theta energy: -41.551
Dist. restrs. and SS energy: 9.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -703.126192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.126192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.928119 (E_RNA)
where:
Base-Base interactions energy: -465.095
where: short stacking energy: -181.590
Base-Backbone interact. energy: 0.975
local terms energy: -244.808024
where:
bonds (distance) C4'-P energy: -50.714
bonds (distance) P-C4' energy: -50.871
flat angles C4'-P-C4' energy: -68.674
flat angles P-C4'-P energy: -31.190
tors. eta vs tors. theta energy: -43.360
Dist. restrs. and SS energy: 5.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1324.990522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.990522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.485923 (E_RNA)
where:
Base-Base interactions energy: -915.766
where: short stacking energy: -356.929
Base-Backbone interact. energy: 0.045
local terms energy: -412.765341
where:
bonds (distance) C4'-P energy: -74.773
bonds (distance) P-C4' energy: -74.281
flat angles C4'-P-C4' energy: -86.679
flat angles P-C4'-P energy: -57.426
tors. eta vs tors. theta energy: -119.606
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: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1337.570963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.570963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.485631 (E_RNA)
where:
Base-Base interactions energy: -899.878
where: short stacking energy: -387.859
Base-Backbone interact. energy: -0.174
local terms energy: -442.433406
where:
bonds (distance) C4'-P energy: -81.208
bonds (distance) P-C4' energy: -85.349
flat angles C4'-P-C4' energy: -81.825
flat angles P-C4'-P energy: -52.813
tors. eta vs tors. theta energy: -141.238
Dist. restrs. and SS energy: 4.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1191.788300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.788300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.424950 (E_RNA)
where:
Base-Base interactions energy: -809.292
where: short stacking energy: -317.438
Base-Backbone interact. energy: -1.117
local terms energy: -386.016684
where:
bonds (distance) C4'-P energy: -70.194
bonds (distance) P-C4' energy: -72.705
flat angles C4'-P-C4' energy: -86.617
flat angles P-C4'-P energy: -47.634
tors. eta vs tors. theta energy: -108.867
Dist. restrs. and SS energy: 4.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1106.073451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.073451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.106876 (E_RNA)
where:
Base-Base interactions energy: -725.388
where: short stacking energy: -276.138
Base-Backbone interact. energy: -0.767
local terms energy: -384.951577
where:
bonds (distance) C4'-P energy: -79.666
bonds (distance) P-C4' energy: -70.091
flat angles C4'-P-C4' energy: -83.021
flat angles P-C4'-P energy: -65.808
tors. eta vs tors. theta energy: -86.366
Dist. restrs. and SS energy: 5.033 (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: 9
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1022.744410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.744410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.408533 (E_RNA)
where:
Base-Base interactions energy: -698.804
where: short stacking energy: -270.158
Base-Backbone interact. energy: -2.046
local terms energy: -327.559067
where:
bonds (distance) C4'-P energy: -61.957
bonds (distance) P-C4' energy: -60.074
flat angles C4'-P-C4' energy: -70.523
flat angles P-C4'-P energy: -50.382
tors. eta vs tors. theta energy: -84.623
Dist. restrs. and SS energy: 5.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1001.915914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.915914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.416720 (E_RNA)
where:
Base-Base interactions energy: -664.080
where: short stacking energy: -271.954
Base-Backbone interact. energy: -1.472
local terms energy: -340.864354
where:
bonds (distance) C4'-P energy: -72.105
bonds (distance) P-C4' energy: -73.575
flat angles C4'-P-C4' energy: -69.899
flat angles P-C4'-P energy: -44.596
tors. eta vs tors. theta energy: -80.689
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: 7, replica: 1
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -843.216304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.216304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.960924 (E_RNA)
where:
Base-Base interactions energy: -546.308
where: short stacking energy: -228.228
Base-Backbone interact. energy: 1.216
local terms energy: -303.868883
where:
bonds (distance) C4'-P energy: -57.039
bonds (distance) P-C4' energy: -59.342
flat angles C4'-P-C4' energy: -75.392
flat angles P-C4'-P energy: -44.414
tors. eta vs tors. theta energy: -67.683
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: 8, replica: 10
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -815.884755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.884755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.312474 (E_RNA)
where:
Base-Base interactions energy: -531.947
where: short stacking energy: -232.432
Base-Backbone interact. energy: 0.123
local terms energy: -289.489049
where:
bonds (distance) C4'-P energy: -66.606
bonds (distance) P-C4' energy: -57.951
flat angles C4'-P-C4' energy: -62.313
flat angles P-C4'-P energy: -41.876
tors. eta vs tors. theta energy: -60.744
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: 9, replica: 5
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -737.282187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.282187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.923264 (E_RNA)
where:
Base-Base interactions energy: -476.223
where: short stacking energy: -205.275
Base-Backbone interact. energy: 2.593
local terms energy: -274.293396
where:
bonds (distance) C4'-P energy: -51.127
bonds (distance) P-C4' energy: -63.581
flat angles C4'-P-C4' energy: -73.938
flat angles P-C4'-P energy: -31.979
tors. eta vs tors. theta energy: -53.669
Dist. restrs. and SS energy: 10.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -681.292197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.234773 (E_RNA)
where:
Base-Base interactions energy: -448.199
where: short stacking energy: -184.200
Base-Backbone interact. energy: 2.686
local terms energy: -252.721949
where:
bonds (distance) C4'-P energy: -52.899
bonds (distance) P-C4' energy: -62.398
flat angles C4'-P-C4' energy: -64.631
flat angles P-C4'-P energy: -29.031
tors. eta vs tors. theta energy: -43.762
Dist. restrs. and SS energy: 16.943 (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: 4
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1335.308226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.308226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.408838 (E_RNA)
where:
Base-Base interactions energy: -912.524
where: short stacking energy: -363.671
Base-Backbone interact. energy: 0.576
local terms energy: -428.460352
where:
bonds (distance) C4'-P energy: -77.112
bonds (distance) P-C4' energy: -75.366
flat angles C4'-P-C4' energy: -90.798
flat angles P-C4'-P energy: -63.391
tors. eta vs tors. theta energy: -121.793
Dist. restrs. and SS energy: 5.101 (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: 6
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1320.303927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.303927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.332304 (E_RNA)
where:
Base-Base interactions energy: -886.657
where: short stacking energy: -381.980
Base-Backbone interact. energy: -1.666
local terms energy: -435.009115
where:
bonds (distance) C4'-P energy: -64.778
bonds (distance) P-C4' energy: -83.774
flat angles C4'-P-C4' energy: -86.906
flat angles P-C4'-P energy: -64.610
tors. eta vs tors. theta energy: -134.941
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: 3, replica: 3
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1214.827706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.827706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.627820 (E_RNA)
where:
Base-Base interactions energy: -816.507
where: short stacking energy: -312.125
Base-Backbone interact. energy: -1.722
local terms energy: -400.399066
where:
bonds (distance) C4'-P energy: -79.483
bonds (distance) P-C4' energy: -80.549
flat angles C4'-P-C4' energy: -95.355
flat angles P-C4'-P energy: -40.576
tors. eta vs tors. theta energy: -104.436
Dist. restrs. and SS energy: 3.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1131.566690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.566690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.246483 (E_RNA)
where:
Base-Base interactions energy: -739.023
where: short stacking energy: -305.226
Base-Backbone interact. energy: 0.600
local terms energy: -397.823445
where:
bonds (distance) C4'-P energy: -72.708
bonds (distance) P-C4' energy: -85.471
flat angles C4'-P-C4' energy: -75.739
flat angles P-C4'-P energy: -64.800
tors. eta vs tors. theta energy: -99.104
Dist. restrs. and SS energy: 4.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1071.896568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.896568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.060928 (E_RNA)
where:
Base-Base interactions energy: -708.507
where: short stacking energy: -272.888
Base-Backbone interact. energy: -1.527
local terms energy: -366.027811
where:
bonds (distance) C4'-P energy: -77.278
bonds (distance) P-C4' energy: -74.639
flat angles C4'-P-C4' energy: -83.879
flat angles P-C4'-P energy: -41.917
tors. eta vs tors. theta energy: -88.315
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: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -1005.691942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.691942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.453694 (E_RNA)
where:
Base-Base interactions energy: -659.926
where: short stacking energy: -277.731
Base-Backbone interact. energy: -0.650
local terms energy: -349.878201
where:
bonds (distance) C4'-P energy: -63.038
bonds (distance) P-C4' energy: -69.632
flat angles C4'-P-C4' energy: -84.164
flat angles P-C4'-P energy: -49.228
tors. eta vs tors. theta energy: -83.816
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: 7, replica: 1
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -831.106636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.106636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.021648 (E_RNA)
where:
Base-Base interactions energy: -518.664
where: short stacking energy: -204.717
Base-Backbone interact. energy: -1.212
local terms energy: -317.145068
where:
bonds (distance) C4'-P energy: -66.348
bonds (distance) P-C4' energy: -70.654
flat angles C4'-P-C4' energy: -75.253
flat angles P-C4'-P energy: -59.046
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 5.915 (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: 365
Temperature: 1.250000
Total energy: -825.529479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.529479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.947869 (E_RNA)
where:
Base-Base interactions energy: -533.642
where: short stacking energy: -210.688
Base-Backbone interact. energy: -2.172
local terms energy: -294.133473
where:
bonds (distance) C4'-P energy: -56.955
bonds (distance) P-C4' energy: -68.982
flat angles C4'-P-C4' energy: -59.771
flat angles P-C4'-P energy: -48.570
tors. eta vs tors. theta energy: -59.856
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: 9, replica: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -775.518159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.518159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.776266 (E_RNA)
where:
Base-Base interactions energy: -515.517
where: short stacking energy: -210.197
Base-Backbone interact. energy: -1.080
local terms energy: -270.179251
where:
bonds (distance) C4'-P energy: -69.583
bonds (distance) P-C4' energy: -63.475
flat angles C4'-P-C4' energy: -61.735
flat angles P-C4'-P energy: -28.556
tors. eta vs tors. theta energy: -46.830
Dist. restrs. and SS energy: 11.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -694.360452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.360452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.228177 (E_RNA)
where:
Base-Base interactions energy: -425.329
where: short stacking energy: -172.535
Base-Backbone interact. energy: -1.714
local terms energy: -276.185617
where:
bonds (distance) C4'-P energy: -58.173
bonds (distance) P-C4' energy: -55.207
flat angles C4'-P-C4' energy: -74.329
flat angles P-C4'-P energy: -31.545
tors. eta vs tors. theta energy: -56.932
Dist. restrs. and SS energy: 8.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1352.512146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.512146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.322694 (E_RNA)
where:
Base-Base interactions energy: -913.817
where: short stacking energy: -378.177
Base-Backbone interact. energy: -0.429
local terms energy: -442.076413
where:
bonds (distance) C4'-P energy: -73.682
bonds (distance) P-C4' energy: -86.619
flat angles C4'-P-C4' energy: -86.591
flat angles P-C4'-P energy: -57.445
tors. eta vs tors. theta energy: -137.740
Dist. restrs. and SS energy: 3.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1341.244678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.244678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.594996 (E_RNA)
where:
Base-Base interactions energy: -917.774
where: short stacking energy: -374.911
Base-Backbone interact. energy: -1.911
local terms energy: -425.910096
where:
bonds (distance) C4'-P energy: -85.510
bonds (distance) P-C4' energy: -72.583
flat angles C4'-P-C4' energy: -86.104
flat angles P-C4'-P energy: -52.294
tors. eta vs tors. theta energy: -129.419
Dist. restrs. and SS energy: 4.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1196.084619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.084619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.484615 (E_RNA)
where:
Base-Base interactions energy: -804.061
where: short stacking energy: -339.250
Base-Backbone interact. energy: -2.133
local terms energy: -394.290546
where:
bonds (distance) C4'-P energy: -75.198
bonds (distance) P-C4' energy: -76.060
flat angles C4'-P-C4' energy: -78.124
flat angles P-C4'-P energy: -57.972
tors. eta vs tors. theta energy: -106.937
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1137.639751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.639751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.395728 (E_RNA)
where:
Base-Base interactions energy: -766.640
where: short stacking energy: -319.337
Base-Backbone interact. energy: 4.020
local terms energy: -379.776044
where:
bonds (distance) C4'-P energy: -69.820
bonds (distance) P-C4' energy: -75.012
flat angles C4'-P-C4' energy: -76.238
flat angles P-C4'-P energy: -62.868
tors. eta vs tors. theta energy: -95.839
Dist. restrs. and SS energy: 4.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1068.596393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.596393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.305883 (E_RNA)
where:
Base-Base interactions energy: -705.989
where: short stacking energy: -286.685
Base-Backbone interact. energy: -0.678
local terms energy: -366.639309
where:
bonds (distance) C4'-P energy: -61.780
bonds (distance) P-C4' energy: -76.398
flat angles C4'-P-C4' energy: -78.567
flat angles P-C4'-P energy: -54.484
tors. eta vs tors. theta energy: -95.412
Dist. restrs. and SS energy: 4.709 (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: 8
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1004.224558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.224558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.913328 (E_RNA)
where:
Base-Base interactions energy: -676.241
where: short stacking energy: -275.251
Base-Backbone interact. energy: -1.277
local terms energy: -331.395493
where:
bonds (distance) C4'-P energy: -59.681
bonds (distance) P-C4' energy: -70.495
flat angles C4'-P-C4' energy: -68.627
flat angles P-C4'-P energy: -42.250
tors. eta vs tors. theta energy: -90.343
Dist. restrs. and SS energy: 4.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -838.783306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.783306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.334036 (E_RNA)
where:
Base-Base interactions energy: -521.210
where: short stacking energy: -220.385
Base-Backbone interact. energy: -0.677
local terms energy: -321.446894
where:
bonds (distance) C4'-P energy: -63.497
bonds (distance) P-C4' energy: -69.871
flat angles C4'-P-C4' energy: -73.483
flat angles P-C4'-P energy: -47.429
tors. eta vs tors. theta energy: -67.166
Dist. restrs. and SS energy: 4.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -789.800664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.800664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.653787 (E_RNA)
where:
Base-Base interactions energy: -500.481
where: short stacking energy: -193.610
Base-Backbone interact. energy: 0.023
local terms energy: -297.195676
where:
bonds (distance) C4'-P energy: -72.448
bonds (distance) P-C4' energy: -66.015
flat angles C4'-P-C4' energy: -60.569
flat angles P-C4'-P energy: -44.428
tors. eta vs tors. theta energy: -53.735
Dist. restrs. and SS energy: 7.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -831.438434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.438434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.874357 (E_RNA)
where:
Base-Base interactions energy: -495.619
where: short stacking energy: -218.013
Base-Backbone interact. energy: -0.642
local terms energy: -339.613572
where:
bonds (distance) C4'-P energy: -76.379
bonds (distance) P-C4' energy: -75.504
flat angles C4'-P-C4' energy: -78.103
flat angles P-C4'-P energy: -48.447
tors. eta vs tors. theta energy: -61.180
Dist. restrs. and SS energy: 4.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -717.355312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.072066 (E_RNA)
where:
Base-Base interactions energy: -463.483
where: short stacking energy: -185.347
Base-Backbone interact. energy: -1.415
local terms energy: -261.173511
where:
bonds (distance) C4'-P energy: -57.967
bonds (distance) P-C4' energy: -64.364
flat angles C4'-P-C4' energy: -60.394
flat angles P-C4'-P energy: -31.861
tors. eta vs tors. theta energy: -46.588
Dist. restrs. and SS energy: 8.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1348.330781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.330781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.531004 (E_RNA)
where:
Base-Base interactions energy: -903.850
where: short stacking energy: -382.349
Base-Backbone interact. energy: -0.645
local terms energy: -448.035925
where:
bonds (distance) C4'-P energy: -79.295
bonds (distance) P-C4' energy: -84.129
flat angles C4'-P-C4' energy: -94.621
flat angles P-C4'-P energy: -56.692
tors. eta vs tors. theta energy: -133.300
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: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1321.500653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.500653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.833557 (E_RNA)
where:
Base-Base interactions energy: -914.607
where: short stacking energy: -378.941
Base-Backbone interact. energy: -1.394
local terms energy: -408.833338
where:
bonds (distance) C4'-P energy: -69.991
bonds (distance) P-C4' energy: -68.513
flat angles C4'-P-C4' energy: -89.532
flat angles P-C4'-P energy: -56.081
tors. eta vs tors. theta energy: -124.717
Dist. restrs. and SS energy: 3.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1208.460372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.460372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.471862 (E_RNA)
where:
Base-Base interactions energy: -815.904
where: short stacking energy: -307.230
Base-Backbone interact. energy: -0.337
local terms energy: -397.230518
where:
bonds (distance) C4'-P energy: -71.231
bonds (distance) P-C4' energy: -77.404
flat angles C4'-P-C4' energy: -84.827
flat angles P-C4'-P energy: -56.671
tors. eta vs tors. theta energy: -107.097
Dist. restrs. and SS energy: 5.011 (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: 367
Temperature: 1.050000
Total energy: -1120.038873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.038873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.219537 (E_RNA)
where:
Base-Base interactions energy: -752.870
where: short stacking energy: -319.017
Base-Backbone interact. energy: 0.949
local terms energy: -372.298880
where:
bonds (distance) C4'-P energy: -64.488
bonds (distance) P-C4' energy: -73.466
flat angles C4'-P-C4' energy: -83.607
flat angles P-C4'-P energy: -49.257
tors. eta vs tors. theta energy: -101.482
Dist. restrs. and SS energy: 4.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1061.585507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.585507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.965571 (E_RNA)
where:
Base-Base interactions energy: -707.782
where: short stacking energy: -277.328
Base-Backbone interact. energy: 2.445
local terms energy: -361.628689
where:
bonds (distance) C4'-P energy: -69.866
bonds (distance) P-C4' energy: -79.204
flat angles C4'-P-C4' energy: -74.345
flat angles P-C4'-P energy: -50.487
tors. eta vs tors. theta energy: -87.727
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: 6, replica: 8
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -990.868787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.868787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.744152 (E_RNA)
where:
Base-Base interactions energy: -622.321
where: short stacking energy: -264.052
Base-Backbone interact. energy: 3.489
local terms energy: -376.912307
where:
bonds (distance) C4'-P energy: -71.903
bonds (distance) P-C4' energy: -67.604
flat angles C4'-P-C4' energy: -90.986
flat angles P-C4'-P energy: -58.618
tors. eta vs tors. theta energy: -87.801
Dist. restrs. and SS energy: 4.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -832.378841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.378841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.097150 (E_RNA)
where:
Base-Base interactions energy: -525.465
where: short stacking energy: -214.326
Base-Backbone interact. energy: -1.309
local terms energy: -310.323341
where:
bonds (distance) C4'-P energy: -68.450
bonds (distance) P-C4' energy: -74.767
flat angles C4'-P-C4' energy: -77.914
flat angles P-C4'-P energy: -37.724
tors. eta vs tors. theta energy: -51.469
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: 8, replica: 5
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -787.989002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.989002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.004950 (E_RNA)
where:
Base-Base interactions energy: -498.697
where: short stacking energy: -195.193
Base-Backbone interact. energy: -0.118
local terms energy: -294.189854
where:
bonds (distance) C4'-P energy: -72.566
bonds (distance) P-C4' energy: -71.795
flat angles C4'-P-C4' energy: -73.177
flat angles P-C4'-P energy: -40.287
tors. eta vs tors. theta energy: -36.364
Dist. restrs. and SS energy: 5.016 (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: 1
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -727.898006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.898006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.736324 (E_RNA)
where:
Base-Base interactions energy: -439.837
where: short stacking energy: -184.075
Base-Backbone interact. energy: -2.709
local terms energy: -300.190964
where:
bonds (distance) C4'-P energy: -74.079
bonds (distance) P-C4' energy: -61.758
flat angles C4'-P-C4' energy: -77.240
flat angles P-C4'-P energy: -51.533
tors. eta vs tors. theta energy: -35.581
Dist. restrs. and SS energy: 14.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -665.981000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.981000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.797230 (E_RNA)
where:
Base-Base interactions energy: -407.466
where: short stacking energy: -159.907
Base-Backbone interact. energy: 1.105
local terms energy: -274.436405
where:
bonds (distance) C4'-P energy: -73.744
bonds (distance) P-C4' energy: -66.846
flat angles C4'-P-C4' energy: -65.370
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: 14.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1346.667311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.667311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.978337 (E_RNA)
where:
Base-Base interactions energy: -903.178
where: short stacking energy: -391.301
Base-Backbone interact. energy: 0.445
local terms energy: -447.245535
where:
bonds (distance) C4'-P energy: -72.410
bonds (distance) P-C4' energy: -75.460
flat angles C4'-P-C4' energy: -96.182
flat angles P-C4'-P energy: -70.057
tors. eta vs tors. theta energy: -133.136
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1328.305276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.305276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.318011 (E_RNA)
where:
Base-Base interactions energy: -908.927
where: short stacking energy: -365.853
Base-Backbone interact. energy: 0.942
local terms energy: -424.332880
where:
bonds (distance) C4'-P energy: -73.379
bonds (distance) P-C4' energy: -77.814
flat angles C4'-P-C4' energy: -85.718
flat angles P-C4'-P energy: -59.974
tors. eta vs tors. theta energy: -127.448
Dist. restrs. and SS energy: 4.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1227.280721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.280721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.958608 (E_RNA)
where:
Base-Base interactions energy: -844.402
where: short stacking energy: -311.830
Base-Backbone interact. energy: -0.837
local terms energy: -386.719162
where:
bonds (distance) C4'-P energy: -65.486
bonds (distance) P-C4' energy: -82.496
flat angles C4'-P-C4' energy: -86.201
flat angles P-C4'-P energy: -49.072
tors. eta vs tors. theta energy: -103.464
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1122.144766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.144766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.561947 (E_RNA)
where:
Base-Base interactions energy: -744.450
where: short stacking energy: -307.811
Base-Backbone interact. energy: 1.021
local terms energy: -383.132741
where:
bonds (distance) C4'-P energy: -65.287
bonds (distance) P-C4' energy: -77.182
flat angles C4'-P-C4' energy: -86.495
flat angles P-C4'-P energy: -54.558
tors. eta vs tors. theta energy: -99.612
Dist. restrs. and SS energy: 4.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1055.527948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.527948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.523823 (E_RNA)
where:
Base-Base interactions energy: -694.642
where: short stacking energy: -280.115
Base-Backbone interact. energy: 2.963
local terms energy: -368.844433
where:
bonds (distance) C4'-P energy: -71.605
bonds (distance) P-C4' energy: -76.963
flat angles C4'-P-C4' energy: -77.916
flat angles P-C4'-P energy: -54.276
tors. eta vs tors. theta energy: -88.084
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: 6, replica: 8
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1001.288567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.288567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.001839 (E_RNA)
where:
Base-Base interactions energy: -672.362
where: short stacking energy: -268.117
Base-Backbone interact. energy: -1.210
local terms energy: -334.430048
where:
bonds (distance) C4'-P energy: -57.959
bonds (distance) P-C4' energy: -80.180
flat angles C4'-P-C4' energy: -70.631
flat angles P-C4'-P energy: -45.814
tors. eta vs tors. theta energy: -79.846
Dist. restrs. and SS energy: 6.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -835.708967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.708967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.679828 (E_RNA)
where:
Base-Base interactions energy: -511.649
where: short stacking energy: -205.035
Base-Backbone interact. energy: 0.033
local terms energy: -331.063245
where:
bonds (distance) C4'-P energy: -59.464
bonds (distance) P-C4' energy: -78.607
flat angles C4'-P-C4' energy: -78.502
flat angles P-C4'-P energy: -51.323
tors. eta vs tors. theta energy: -63.168
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: 8, replica: 10
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -844.473813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.473813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.184684 (E_RNA)
where:
Base-Base interactions energy: -551.375
where: short stacking energy: -221.908
Base-Backbone interact. energy: -0.987
local terms energy: -295.823099
where:
bonds (distance) C4'-P energy: -54.476
bonds (distance) P-C4' energy: -63.126
flat angles C4'-P-C4' energy: -59.314
flat angles P-C4'-P energy: -50.788
tors. eta vs tors. theta energy: -68.119
Dist. restrs. and SS energy: 3.711 (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: 1
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -736.198145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.198145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.511245 (E_RNA)
where:
Base-Base interactions energy: -459.177
where: short stacking energy: -192.031
Base-Backbone interact. energy: -1.474
local terms energy: -282.860246
where:
bonds (distance) C4'-P energy: -51.135
bonds (distance) P-C4' energy: -61.107
flat angles C4'-P-C4' energy: -75.339
flat angles P-C4'-P energy: -47.084
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 7.313 (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: 368
Temperature: 1.350000
Total energy: -682.100561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.100561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.931593 (E_RNA)
where:
Base-Base interactions energy: -440.305
where: short stacking energy: -170.168
Base-Backbone interact. energy: 1.221
local terms energy: -258.847249
where:
bonds (distance) C4'-P energy: -61.422
bonds (distance) P-C4' energy: -70.468
flat angles C4'-P-C4' energy: -59.570
flat angles P-C4'-P energy: -22.982
tors. eta vs tors. theta energy: -44.404
Dist. restrs. and SS energy: 15.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1342.055334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.055334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.189628 (E_RNA)
where:
Base-Base interactions energy: -912.461
where: short stacking energy: -395.785
Base-Backbone interact. energy: 0.927
local terms energy: -436.655756
where:
bonds (distance) C4'-P energy: -70.045
bonds (distance) P-C4' energy: -71.612
flat angles C4'-P-C4' energy: -93.907
flat angles P-C4'-P energy: -67.096
tors. eta vs tors. theta energy: -133.996
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: 2, replica: 4
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1298.467567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.467567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.063555 (E_RNA)
where:
Base-Base interactions energy: -910.402
where: short stacking energy: -367.606
Base-Backbone interact. energy: -0.644
local terms energy: -392.016677
where:
bonds (distance) C4'-P energy: -68.356
bonds (distance) P-C4' energy: -59.160
flat angles C4'-P-C4' energy: -86.243
flat angles P-C4'-P energy: -53.272
tors. eta vs tors. theta energy: -124.986
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1216.283372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.283372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.138281 (E_RNA)
where:
Base-Base interactions energy: -831.434
where: short stacking energy: -316.885
Base-Backbone interact. energy: 2.721
local terms energy: -391.425541
where:
bonds (distance) C4'-P energy: -67.947
bonds (distance) P-C4' energy: -72.443
flat angles C4'-P-C4' energy: -86.865
flat angles P-C4'-P energy: -58.679
tors. eta vs tors. theta energy: -105.492
Dist. restrs. and SS energy: 3.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1118.264206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.264206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.075820 (E_RNA)
where:
Base-Base interactions energy: -744.714
where: short stacking energy: -302.398
Base-Backbone interact. energy: -1.051
local terms energy: -376.310340
where:
bonds (distance) C4'-P energy: -69.563
bonds (distance) P-C4' energy: -77.955
flat angles C4'-P-C4' energy: -78.660
flat angles P-C4'-P energy: -57.367
tors. eta vs tors. theta energy: -92.765
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: 5, replica: 9
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1039.728962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.728962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.401016 (E_RNA)
where:
Base-Base interactions energy: -670.473
where: short stacking energy: -278.266
Base-Backbone interact. energy: 1.230
local terms energy: -375.157870
where:
bonds (distance) C4'-P energy: -81.311
bonds (distance) P-C4' energy: -79.974
flat angles C4'-P-C4' energy: -73.141
flat angles P-C4'-P energy: -55.389
tors. eta vs tors. theta energy: -85.343
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: 6, replica: 8
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -979.599240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.599240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.486216 (E_RNA)
where:
Base-Base interactions energy: -644.801
where: short stacking energy: -249.075
Base-Backbone interact. energy: -0.936
local terms energy: -341.749446
where:
bonds (distance) C4'-P energy: -68.044
bonds (distance) P-C4' energy: -74.064
flat angles C4'-P-C4' energy: -73.306
flat angles P-C4'-P energy: -48.770
tors. eta vs tors. theta energy: -77.566
Dist. restrs. and SS energy: 7.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -839.091560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.091560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.523830 (E_RNA)
where:
Base-Base interactions energy: -537.836
where: short stacking energy: -203.562
Base-Backbone interact. energy: 1.681
local terms energy: -308.368151
where:
bonds (distance) C4'-P energy: -71.080
bonds (distance) P-C4' energy: -79.989
flat angles C4'-P-C4' energy: -66.041
flat angles P-C4'-P energy: -43.796
tors. eta vs tors. theta energy: -47.462
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: 10
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -834.052078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.052078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.550420 (E_RNA)
where:
Base-Base interactions energy: -542.673
where: short stacking energy: -229.910
Base-Backbone interact. energy: -0.713
local terms energy: -295.164553
where:
bonds (distance) C4'-P energy: -59.304
bonds (distance) P-C4' energy: -74.032
flat angles C4'-P-C4' energy: -57.806
flat angles P-C4'-P energy: -39.662
tors. eta vs tors. theta energy: -64.361
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -781.193096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.193096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.177653 (E_RNA)
where:
Base-Base interactions energy: -507.534
where: short stacking energy: -205.109
Base-Backbone interact. energy: 0.024
local terms energy: -280.668123
where:
bonds (distance) C4'-P energy: -57.796
bonds (distance) P-C4' energy: -60.106
flat angles C4'-P-C4' energy: -77.624
flat angles P-C4'-P energy: -38.997
tors. eta vs tors. theta energy: -46.146
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: 10, replica: 7
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -680.898474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.898474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.496702 (E_RNA)
where:
Base-Base interactions energy: -409.112
where: short stacking energy: -146.765
Base-Backbone interact. energy: -0.388
local terms energy: -281.996035
where:
bonds (distance) C4'-P energy: -80.796
bonds (distance) P-C4' energy: -56.501
flat angles C4'-P-C4' energy: -57.240
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -42.977
Dist. restrs. and SS energy: 10.598 (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: 4
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1356.951591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.951591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.423177 (E_RNA)
where:
Base-Base interactions energy: -917.903
where: short stacking energy: -366.085
Base-Backbone interact. energy: -1.326
local terms energy: -441.194455
where:
bonds (distance) C4'-P energy: -75.183
bonds (distance) P-C4' energy: -77.772
flat angles C4'-P-C4' energy: -93.330
flat angles P-C4'-P energy: -69.577
tors. eta vs tors. theta energy: -125.333
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: 2, replica: 6
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1312.958324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.958324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.737981 (E_RNA)
where:
Base-Base interactions energy: -883.338
where: short stacking energy: -370.893
Base-Backbone interact. energy: -0.869
local terms energy: -432.530225
where:
bonds (distance) C4'-P energy: -72.296
bonds (distance) P-C4' energy: -80.088
flat angles C4'-P-C4' energy: -86.159
flat angles P-C4'-P energy: -56.734
tors. eta vs tors. theta energy: -137.254
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1217.465447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.465447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.713699 (E_RNA)
where:
Base-Base interactions energy: -825.010
where: short stacking energy: -326.610
Base-Backbone interact. energy: -1.847
local terms energy: -394.856630
where:
bonds (distance) C4'-P energy: -76.672
bonds (distance) P-C4' energy: -73.923
flat angles C4'-P-C4' energy: -77.206
flat angles P-C4'-P energy: -57.737
tors. eta vs tors. theta energy: -109.320
Dist. restrs. and SS energy: 4.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1138.844093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.844093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.717212 (E_RNA)
where:
Base-Base interactions energy: -754.130
where: short stacking energy: -300.459
Base-Backbone interact. energy: -1.109
local terms energy: -387.478231
where:
bonds (distance) C4'-P energy: -86.505
bonds (distance) P-C4' energy: -65.078
flat angles C4'-P-C4' energy: -74.115
flat angles P-C4'-P energy: -58.540
tors. eta vs tors. theta energy: -103.241
Dist. restrs. and SS energy: 3.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -994.506319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.506319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.123983 (E_RNA)
where:
Base-Base interactions energy: -647.656
where: short stacking energy: -271.768
Base-Backbone interact. energy: -1.766
local terms energy: -350.702012
where:
bonds (distance) C4'-P energy: -68.241
bonds (distance) P-C4' energy: -75.909
flat angles C4'-P-C4' energy: -70.585
flat angles P-C4'-P energy: -51.175
tors. eta vs tors. theta energy: -84.792
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: 9
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -1006.761421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.761421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.090592 (E_RNA)
where:
Base-Base interactions energy: -674.478
where: short stacking energy: -253.882
Base-Backbone interact. energy: -1.884
local terms energy: -334.728254
where:
bonds (distance) C4'-P energy: -69.377
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -78.154
flat angles P-C4'-P energy: -43.886
tors. eta vs tors. theta energy: -77.711
Dist. restrs. and SS energy: 4.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -886.888819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.888819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.199859 (E_RNA)
where:
Base-Base interactions energy: -555.887
where: short stacking energy: -235.332
Base-Backbone interact. energy: -2.270
local terms energy: -333.042653
where:
bonds (distance) C4'-P energy: -69.434
bonds (distance) P-C4' energy: -73.158
flat angles C4'-P-C4' energy: -76.161
flat angles P-C4'-P energy: -49.893
tors. eta vs tors. theta energy: -64.397
Dist. restrs. and SS energy: 4.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -811.675205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.675205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.629664 (E_RNA)
where:
Base-Base interactions energy: -520.025
where: short stacking energy: -219.179
Base-Backbone interact. energy: 5.443
local terms energy: -301.047868
where:
bonds (distance) C4'-P energy: -55.285
bonds (distance) P-C4' energy: -61.631
flat angles C4'-P-C4' energy: -78.004
flat angles P-C4'-P energy: -44.056
tors. eta vs tors. theta energy: -62.072
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: 1
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -754.192125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.192125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.517652 (E_RNA)
where:
Base-Base interactions energy: -469.941
where: short stacking energy: -187.344
Base-Backbone interact. energy: -1.736
local terms energy: -287.840232
where:
bonds (distance) C4'-P energy: -58.445
bonds (distance) P-C4' energy: -72.797
flat angles C4'-P-C4' energy: -67.256
flat angles P-C4'-P energy: -39.715
tors. eta vs tors. theta energy: -49.627
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: 10, replica: 7
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -651.316823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.316823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.430519 (E_RNA)
where:
Base-Base interactions energy: -384.686
where: short stacking energy: -150.781
Base-Backbone interact. energy: 2.329
local terms energy: -286.073674
where:
bonds (distance) C4'-P energy: -72.914
bonds (distance) P-C4' energy: -51.085
flat angles C4'-P-C4' energy: -69.559
flat angles P-C4'-P energy: -48.577
tors. eta vs tors. theta energy: -43.940
Dist. restrs. and SS energy: 17.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1328.993082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.993082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.795005 (E_RNA)
where:
Base-Base interactions energy: -901.078
where: short stacking energy: -362.597
Base-Backbone interact. energy: -1.257
local terms energy: -431.459989
where:
bonds (distance) C4'-P energy: -80.300
bonds (distance) P-C4' energy: -82.796
flat angles C4'-P-C4' energy: -92.942
flat angles P-C4'-P energy: -56.159
tors. eta vs tors. theta energy: -119.263
Dist. restrs. and SS energy: 4.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1322.633966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.633966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.953074 (E_RNA)
where:
Base-Base interactions energy: -895.327
where: short stacking energy: -387.682
Base-Backbone interact. energy: -0.312
local terms energy: -431.314058
where:
bonds (distance) C4'-P energy: -74.138
bonds (distance) P-C4' energy: -72.734
flat angles C4'-P-C4' energy: -93.908
flat angles P-C4'-P energy: -56.390
tors. eta vs tors. theta energy: -134.145
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: 3, replica: 3
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1213.834218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.834218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.853435 (E_RNA)
where:
Base-Base interactions energy: -830.768
where: short stacking energy: -312.359
Base-Backbone interact. energy: -1.747
local terms energy: -385.339021
where:
bonds (distance) C4'-P energy: -70.183
bonds (distance) P-C4' energy: -77.353
flat angles C4'-P-C4' energy: -80.973
flat angles P-C4'-P energy: -62.569
tors. eta vs tors. theta energy: -94.261
Dist. restrs. and SS energy: 4.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1155.513118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.513118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.988720 (E_RNA)
where:
Base-Base interactions energy: -766.855
where: short stacking energy: -337.513
Base-Backbone interact. energy: -0.582
local terms energy: -392.551243
where:
bonds (distance) C4'-P energy: -54.872
bonds (distance) P-C4' energy: -70.676
flat angles C4'-P-C4' energy: -84.694
flat angles P-C4'-P energy: -64.147
tors. eta vs tors. theta energy: -118.163
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1012.875411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.875411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.716553 (E_RNA)
where:
Base-Base interactions energy: -674.271
where: short stacking energy: -262.521
Base-Backbone interact. energy: -0.924
local terms energy: -342.522154
where:
bonds (distance) C4'-P energy: -62.977
bonds (distance) P-C4' energy: -73.722
flat angles C4'-P-C4' energy: -81.999
flat angles P-C4'-P energy: -49.187
tors. eta vs tors. theta energy: -74.636
Dist. restrs. and SS energy: 4.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -998.844468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.844468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.793590 (E_RNA)
where:
Base-Base interactions energy: -669.809
where: short stacking energy: -263.036
Base-Backbone interact. energy: 0.664
local terms energy: -334.648859
where:
bonds (distance) C4'-P energy: -77.171
bonds (distance) P-C4' energy: -66.758
flat angles C4'-P-C4' energy: -81.334
flat angles P-C4'-P energy: -44.219
tors. eta vs tors. theta energy: -65.167
Dist. restrs. and SS energy: 4.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -875.942007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.942007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.615140 (E_RNA)
where:
Base-Base interactions energy: -542.293
where: short stacking energy: -220.810
Base-Backbone interact. energy: -0.240
local terms energy: -338.081966
where:
bonds (distance) C4'-P energy: -73.439
bonds (distance) P-C4' energy: -76.162
flat angles C4'-P-C4' energy: -70.555
flat angles P-C4'-P energy: -53.406
tors. eta vs tors. theta energy: -64.520
Dist. restrs. and SS energy: 4.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -820.827559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.827559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.068269 (E_RNA)
where:
Base-Base interactions energy: -516.461
where: short stacking energy: -226.540
Base-Backbone interact. energy: -0.726
local terms energy: -306.881974
where:
bonds (distance) C4'-P energy: -72.648
bonds (distance) P-C4' energy: -68.976
flat angles C4'-P-C4' energy: -72.299
flat angles P-C4'-P energy: -27.032
tors. eta vs tors. theta energy: -65.927
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: 9, replica: 10
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -764.033789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.033789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.559413 (E_RNA)
where:
Base-Base interactions energy: -507.487
where: short stacking energy: -205.803
Base-Backbone interact. energy: 1.127
local terms energy: -268.199347
where:
bonds (distance) C4'-P energy: -48.856
bonds (distance) P-C4' energy: -64.130
flat angles C4'-P-C4' energy: -54.647
flat angles P-C4'-P energy: -49.868
tors. eta vs tors. theta energy: -50.699
Dist. restrs. and SS energy: 10.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -636.778795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.778795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.406262 (E_RNA)
where:
Base-Base interactions energy: -392.595
where: short stacking energy: -159.333
Base-Backbone interact. energy: 2.012
local terms energy: -264.822900
where:
bonds (distance) C4'-P energy: -63.926
bonds (distance) P-C4' energy: -58.242
flat angles C4'-P-C4' energy: -62.183
flat angles P-C4'-P energy: -29.016
tors. eta vs tors. theta energy: -51.456
Dist. restrs. and SS energy: 18.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1355.850867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.850867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.235196 (E_RNA)
where:
Base-Base interactions energy: -930.215
where: short stacking energy: -370.590
Base-Backbone interact. energy: 1.379
local terms energy: -431.398932
where:
bonds (distance) C4'-P energy: -81.092
bonds (distance) P-C4' energy: -75.118
flat angles C4'-P-C4' energy: -93.770
flat angles P-C4'-P energy: -63.940
tors. eta vs tors. theta energy: -117.479
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: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1310.511126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.511126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.728010 (E_RNA)
where:
Base-Base interactions energy: -882.873
where: short stacking energy: -371.563
Base-Backbone interact. energy: -0.337
local terms energy: -431.518498
where:
bonds (distance) C4'-P energy: -68.599
bonds (distance) P-C4' energy: -82.041
flat angles C4'-P-C4' energy: -91.377
flat angles P-C4'-P energy: -55.778
tors. eta vs tors. theta energy: -133.724
Dist. restrs. and SS energy: 4.217 (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: 3
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1222.321203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.321203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.487171 (E_RNA)
where:
Base-Base interactions energy: -843.051
where: short stacking energy: -332.643
Base-Backbone interact. energy: -0.511
local terms energy: -383.925113
where:
bonds (distance) C4'-P energy: -80.118
bonds (distance) P-C4' energy: -64.444
flat angles C4'-P-C4' energy: -74.396
flat angles P-C4'-P energy: -54.778
tors. eta vs tors. theta energy: -110.189
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: 4, replica: 2
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1142.476565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.476565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.205817 (E_RNA)
where:
Base-Base interactions energy: -756.447
where: short stacking energy: -311.476
Base-Backbone interact. energy: -0.281
local terms energy: -390.478378
where:
bonds (distance) C4'-P energy: -70.812
bonds (distance) P-C4' energy: -75.443
flat angles C4'-P-C4' energy: -68.637
flat angles P-C4'-P energy: -58.237
tors. eta vs tors. theta energy: -117.349
Dist. restrs. and SS energy: 4.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1019.452188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.452188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.142942 (E_RNA)
where:
Base-Base interactions energy: -684.041
where: short stacking energy: -269.168
Base-Backbone interact. energy: -0.504
local terms energy: -339.597371
where:
bonds (distance) C4'-P energy: -66.200
bonds (distance) P-C4' energy: -65.337
flat angles C4'-P-C4' energy: -68.683
flat angles P-C4'-P energy: -54.691
tors. eta vs tors. theta energy: -84.686
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: 6, replica: 8
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1038.687917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.687917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.231042 (E_RNA)
where:
Base-Base interactions energy: -680.079
where: short stacking energy: -258.712
Base-Backbone interact. energy: -1.927
local terms energy: -364.224986
where:
bonds (distance) C4'-P energy: -75.115
bonds (distance) P-C4' energy: -72.272
flat angles C4'-P-C4' energy: -82.067
flat angles P-C4'-P energy: -51.062
tors. eta vs tors. theta energy: -83.710
Dist. restrs. and SS energy: 7.543 (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: 5
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -863.600297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.600297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.076507 (E_RNA)
where:
Base-Base interactions energy: -566.319
where: short stacking energy: -221.034
Base-Backbone interact. energy: 1.378
local terms energy: -304.135105
where:
bonds (distance) C4'-P energy: -59.358
bonds (distance) P-C4' energy: -58.773
flat angles C4'-P-C4' energy: -65.706
flat angles P-C4'-P energy: -59.159
tors. eta vs tors. theta energy: -61.139
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -854.725943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.725943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.603263 (E_RNA)
where:
Base-Base interactions energy: -539.445
where: short stacking energy: -213.162
Base-Backbone interact. energy: -1.431
local terms energy: -319.726434
where:
bonds (distance) C4'-P energy: -57.581
bonds (distance) P-C4' energy: -70.907
flat angles C4'-P-C4' energy: -79.357
flat angles P-C4'-P energy: -48.865
tors. eta vs tors. theta energy: -63.016
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: 9, replica: 10
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -788.405969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.405969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.102754 (E_RNA)
where:
Base-Base interactions energy: -500.128
where: short stacking energy: -196.702
Base-Backbone interact. energy: -2.289
local terms energy: -289.686588
where:
bonds (distance) C4'-P energy: -64.172
bonds (distance) P-C4' energy: -86.729
flat angles C4'-P-C4' energy: -64.814
flat angles P-C4'-P energy: -25.125
tors. eta vs tors. theta energy: -48.846
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: 10, replica: 7
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -664.237556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.237556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.459310 (E_RNA)
where:
Base-Base interactions energy: -399.970
where: short stacking energy: -157.764
Base-Backbone interact. energy: -2.102
local terms energy: -271.386946
where:
bonds (distance) C4'-P energy: -58.817
bonds (distance) P-C4' energy: -71.234
flat angles C4'-P-C4' energy: -61.185
flat angles P-C4'-P energy: -39.417
tors. eta vs tors. theta energy: -40.733
Dist. restrs. and SS energy: 9.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1337.071209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.071209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.489392 (E_RNA)
where:
Base-Base interactions energy: -903.080
where: short stacking energy: -379.328
Base-Backbone interact. energy: -1.967
local terms energy: -436.442395
where:
bonds (distance) C4'-P energy: -79.186
bonds (distance) P-C4' energy: -77.340
flat angles C4'-P-C4' energy: -92.844
flat angles P-C4'-P energy: -55.935
tors. eta vs tors. theta energy: -131.138
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: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1333.460089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.460089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.815189 (E_RNA)
where:
Base-Base interactions energy: -898.170
where: short stacking energy: -389.169
Base-Backbone interact. energy: 0.324
local terms energy: -439.969110
where:
bonds (distance) C4'-P energy: -76.987
bonds (distance) P-C4' energy: -70.024
flat angles C4'-P-C4' energy: -89.158
flat angles P-C4'-P energy: -70.168
tors. eta vs tors. theta energy: -133.632
Dist. restrs. and SS energy: 4.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1224.313699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.313699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.927957 (E_RNA)
where:
Base-Base interactions energy: -830.296
where: short stacking energy: -338.245
Base-Backbone interact. energy: 1.689
local terms energy: -399.321611
where:
bonds (distance) C4'-P energy: -74.298
bonds (distance) P-C4' energy: -75.981
flat angles C4'-P-C4' energy: -81.250
flat angles P-C4'-P energy: -54.750
tors. eta vs tors. theta energy: -113.042
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: 4, replica: 2
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1133.567521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.567521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.923609 (E_RNA)
where:
Base-Base interactions energy: -755.619
where: short stacking energy: -308.039
Base-Backbone interact. energy: -0.020
local terms energy: -383.284087
where:
bonds (distance) C4'-P energy: -71.989
bonds (distance) P-C4' energy: -71.879
flat angles C4'-P-C4' energy: -87.183
flat angles P-C4'-P energy: -50.306
tors. eta vs tors. theta energy: -101.927
Dist. restrs. and SS energy: 5.356 (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: 9
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1043.197566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.197566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.591660 (E_RNA)
where:
Base-Base interactions energy: -690.339
where: short stacking energy: -289.263
Base-Backbone interact. energy: -3.706
local terms energy: -354.546338
where:
bonds (distance) C4'-P energy: -70.487
bonds (distance) P-C4' energy: -63.267
flat angles C4'-P-C4' energy: -76.888
flat angles P-C4'-P energy: -45.870
tors. eta vs tors. theta energy: -98.034
Dist. restrs. and SS energy: 5.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1024.325351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.325351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.832228 (E_RNA)
where:
Base-Base interactions energy: -678.965
where: short stacking energy: -262.912
Base-Backbone interact. energy: 6.622
local terms energy: -357.488794
where:
bonds (distance) C4'-P energy: -63.981
bonds (distance) P-C4' energy: -74.623
flat angles C4'-P-C4' energy: -79.071
flat angles P-C4'-P energy: -57.805
tors. eta vs tors. theta energy: -82.009
Dist. restrs. and SS energy: 5.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -875.384988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.384988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.187704 (E_RNA)
where:
Base-Base interactions energy: -571.021
where: short stacking energy: -230.466
Base-Backbone interact. energy: -2.060
local terms energy: -312.107301
where:
bonds (distance) C4'-P energy: -61.061
bonds (distance) P-C4' energy: -61.107
flat angles C4'-P-C4' energy: -72.580
flat angles P-C4'-P energy: -38.666
tors. eta vs tors. theta energy: -78.693
Dist. restrs. and SS energy: 9.803 (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: 1
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -874.251283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.251283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.649153 (E_RNA)
where:
Base-Base interactions energy: -552.620
where: short stacking energy: -227.679
Base-Backbone interact. energy: -1.759
local terms energy: -328.270555
where:
bonds (distance) C4'-P energy: -71.375
bonds (distance) P-C4' energy: -66.656
flat angles C4'-P-C4' energy: -80.239
flat angles P-C4'-P energy: -32.839
tors. eta vs tors. theta energy: -77.161
Dist. restrs. and SS energy: 8.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -799.771716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.771716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.696039 (E_RNA)
where:
Base-Base interactions energy: -522.930
where: short stacking energy: -226.208
Base-Backbone interact. energy: 0.924
local terms energy: -284.689326
where:
bonds (distance) C4'-P energy: -66.184
bonds (distance) P-C4' energy: -65.028
flat angles C4'-P-C4' energy: -58.271
flat angles P-C4'-P energy: -31.413
tors. eta vs tors. theta energy: -63.794
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -601.671024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.671024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.101927 (E_RNA)
where:
Base-Base interactions energy: -367.259
where: short stacking energy: -142.575
Base-Backbone interact. energy: 0.716
local terms energy: -248.558783
where:
bonds (distance) C4'-P energy: -67.786
bonds (distance) P-C4' energy: -55.304
flat angles C4'-P-C4' energy: -63.567
flat angles P-C4'-P energy: -28.539
tors. eta vs tors. theta energy: -33.363
Dist. restrs. and SS energy: 13.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1317.031312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.031312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.987880 (E_RNA)
where:
Base-Base interactions energy: -892.554
where: short stacking energy: -371.830
Base-Backbone interact. energy: 4.571
local terms energy: -434.005046
where:
bonds (distance) C4'-P energy: -76.341
bonds (distance) P-C4' energy: -86.178
flat angles C4'-P-C4' energy: -87.733
flat angles P-C4'-P energy: -56.244
tors. eta vs tors. theta energy: -127.508
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: 6
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1312.972035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.972035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.596808 (E_RNA)
where:
Base-Base interactions energy: -880.956
where: short stacking energy: -374.696
Base-Backbone interact. energy: -0.354
local terms energy: -435.287175
where:
bonds (distance) C4'-P energy: -76.158
bonds (distance) P-C4' energy: -82.089
flat angles C4'-P-C4' energy: -85.691
flat angles P-C4'-P energy: -59.246
tors. eta vs tors. theta energy: -132.104
Dist. restrs. and SS energy: 3.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1230.618229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.618229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.356596 (E_RNA)
where:
Base-Base interactions energy: -826.638
where: short stacking energy: -326.181
Base-Backbone interact. energy: -0.417
local terms energy: -407.301343
where:
bonds (distance) C4'-P energy: -69.657
bonds (distance) P-C4' energy: -68.857
flat angles C4'-P-C4' energy: -94.478
flat angles P-C4'-P energy: -59.678
tors. eta vs tors. theta energy: -114.632
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1133.296347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.296347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.695357 (E_RNA)
where:
Base-Base interactions energy: -752.703
where: short stacking energy: -316.386
Base-Backbone interact. energy: 2.368
local terms energy: -387.360089
where:
bonds (distance) C4'-P energy: -72.398
bonds (distance) P-C4' energy: -73.191
flat angles C4'-P-C4' energy: -74.942
flat angles P-C4'-P energy: -55.784
tors. eta vs tors. theta energy: -111.045
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: 5, replica: 9
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1023.318998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.318998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.785900 (E_RNA)
where:
Base-Base interactions energy: -677.453
where: short stacking energy: -270.949
Base-Backbone interact. energy: -1.757
local terms energy: -347.576135
where:
bonds (distance) C4'-P energy: -71.241
bonds (distance) P-C4' energy: -71.491
flat angles C4'-P-C4' energy: -65.556
flat angles P-C4'-P energy: -50.925
tors. eta vs tors. theta energy: -88.363
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: 6, replica: 8
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -991.340121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.340121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.336824 (E_RNA)
where:
Base-Base interactions energy: -653.047
where: short stacking energy: -272.136
Base-Backbone interact. energy: 3.215
local terms energy: -348.504730
where:
bonds (distance) C4'-P energy: -75.181
bonds (distance) P-C4' energy: -72.821
flat angles C4'-P-C4' energy: -79.572
flat angles P-C4'-P energy: -41.887
tors. eta vs tors. theta energy: -79.044
Dist. restrs. and SS energy: 6.997 (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: 5
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -950.693268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.693268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.508890 (E_RNA)
where:
Base-Base interactions energy: -623.001
where: short stacking energy: -245.191
Base-Backbone interact. energy: 1.718
local terms energy: -337.225404
where:
bonds (distance) C4'-P energy: -67.534
bonds (distance) P-C4' energy: -72.353
flat angles C4'-P-C4' energy: -64.794
flat angles P-C4'-P energy: -53.904
tors. eta vs tors. theta energy: -78.640
Dist. restrs. and SS energy: 7.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -846.021938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.021938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.945367 (E_RNA)
where:
Base-Base interactions energy: -565.259
where: short stacking energy: -222.866
Base-Backbone interact. energy: -0.785
local terms energy: -284.900951
where:
bonds (distance) C4'-P energy: -75.263
bonds (distance) P-C4' energy: -59.753
flat angles C4'-P-C4' energy: -59.232
flat angles P-C4'-P energy: -41.388
tors. eta vs tors. theta energy: -49.265
Dist. restrs. and SS energy: 4.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -768.529056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.529056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.637296 (E_RNA)
where:
Base-Base interactions energy: -485.935
where: short stacking energy: -204.469
Base-Backbone interact. energy: -1.145
local terms energy: -291.557489
where:
bonds (distance) C4'-P energy: -71.061
bonds (distance) P-C4' energy: -78.090
flat angles C4'-P-C4' energy: -51.600
flat angles P-C4'-P energy: -38.669
tors. eta vs tors. theta energy: -52.137
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: 10, replica: 7
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -694.375043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.375043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.644070 (E_RNA)
where:
Base-Base interactions energy: -415.360
where: short stacking energy: -185.708
Base-Backbone interact. energy: -2.026
local terms energy: -297.258020
where:
bonds (distance) C4'-P energy: -65.427
bonds (distance) P-C4' energy: -75.099
flat angles C4'-P-C4' energy: -64.852
flat angles P-C4'-P energy: -54.583
tors. eta vs tors. theta energy: -37.297
Dist. restrs. and SS energy: 20.269 (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: 4
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1326.124390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.124390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.615129 (E_RNA)
where:
Base-Base interactions energy: -880.939
where: short stacking energy: -366.836
Base-Backbone interact. energy: -0.624
local terms energy: -449.052133
where:
bonds (distance) C4'-P energy: -79.256
bonds (distance) P-C4' energy: -87.604
flat angles C4'-P-C4' energy: -88.868
flat angles P-C4'-P energy: -61.111
tors. eta vs tors. theta energy: -132.212
Dist. restrs. and SS energy: 4.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1301.790254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.790254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.102548 (E_RNA)
where:
Base-Base interactions energy: -874.841
where: short stacking energy: -364.069
Base-Backbone interact. energy: -0.330
local terms energy: -430.931451
where:
bonds (distance) C4'-P energy: -78.403
bonds (distance) P-C4' energy: -72.175
flat angles C4'-P-C4' energy: -85.672
flat angles P-C4'-P energy: -65.268
tors. eta vs tors. theta energy: -129.413
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1191.848522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.848522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.805781 (E_RNA)
where:
Base-Base interactions energy: -802.618
where: short stacking energy: -309.100
Base-Backbone interact. energy: -0.400
local terms energy: -392.787709
where:
bonds (distance) C4'-P energy: -68.567
bonds (distance) P-C4' energy: -79.211
flat angles C4'-P-C4' energy: -84.427
flat angles P-C4'-P energy: -60.125
tors. eta vs tors. theta energy: -100.457
Dist. restrs. and SS energy: 3.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1119.824734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.824734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.629783 (E_RNA)
where:
Base-Base interactions energy: -742.555
where: short stacking energy: -298.074
Base-Backbone interact. energy: -0.309
local terms energy: -381.765383
where:
bonds (distance) C4'-P energy: -72.186
bonds (distance) P-C4' energy: -73.936
flat angles C4'-P-C4' energy: -84.918
flat angles P-C4'-P energy: -49.437
tors. eta vs tors. theta energy: -101.288
Dist. restrs. and SS energy: 4.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1031.697214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.697214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.590794 (E_RNA)
where:
Base-Base interactions energy: -687.927
where: short stacking energy: -266.530
Base-Backbone interact. energy: 2.934
local terms energy: -349.597620
where:
bonds (distance) C4'-P energy: -74.410
bonds (distance) P-C4' energy: -73.440
flat angles C4'-P-C4' energy: -79.882
flat angles P-C4'-P energy: -43.390
tors. eta vs tors. theta energy: -78.476
Dist. restrs. and SS energy: 2.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -960.379877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.379877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.478379 (E_RNA)
where:
Base-Base interactions energy: -619.110
where: short stacking energy: -250.605
Base-Backbone interact. energy: 3.625
local terms energy: -351.992700
where:
bonds (distance) C4'-P energy: -70.577
bonds (distance) P-C4' energy: -76.841
flat angles C4'-P-C4' energy: -85.570
flat angles P-C4'-P energy: -45.398
tors. eta vs tors. theta energy: -73.607
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -964.889776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.889776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.398283 (E_RNA)
where:
Base-Base interactions energy: -645.187
where: short stacking energy: -246.796
Base-Backbone interact. energy: 0.036
local terms energy: -325.247575
where:
bonds (distance) C4'-P energy: -68.471
bonds (distance) P-C4' energy: -75.523
flat angles C4'-P-C4' energy: -60.052
flat angles P-C4'-P energy: -46.149
tors. eta vs tors. theta energy: -75.053
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -826.335299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.335299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.884788 (E_RNA)
where:
Base-Base interactions energy: -513.378
where: short stacking energy: -192.434
Base-Backbone interact. energy: -0.776
local terms energy: -317.730597
where:
bonds (distance) C4'-P energy: -66.188
bonds (distance) P-C4' energy: -78.155
flat angles C4'-P-C4' energy: -68.954
flat angles P-C4'-P energy: -52.153
tors. eta vs tors. theta energy: -52.281
Dist. restrs. and SS energy: 5.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -804.821510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.821510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.911044 (E_RNA)
where:
Base-Base interactions energy: -526.835
where: short stacking energy: -195.707
Base-Backbone interact. energy: 1.244
local terms energy: -283.320214
where:
bonds (distance) C4'-P energy: -62.840
bonds (distance) P-C4' energy: -66.189
flat angles C4'-P-C4' energy: -64.117
flat angles P-C4'-P energy: -41.938
tors. eta vs tors. theta energy: -48.236
Dist. restrs. and SS energy: 4.090 (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: 7
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -699.204743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.204743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.441332 (E_RNA)
where:
Base-Base interactions energy: -435.426
where: short stacking energy: -176.033
Base-Backbone interact. energy: 0.791
local terms energy: -271.805797
where:
bonds (distance) C4'-P energy: -68.787
bonds (distance) P-C4' energy: -61.009
flat angles C4'-P-C4' energy: -72.145
flat angles P-C4'-P energy: -30.383
tors. eta vs tors. theta energy: -39.481
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: 4
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1317.492937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.492937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.260842 (E_RNA)
where:
Base-Base interactions energy: -896.904
where: short stacking energy: -366.630
Base-Backbone interact. energy: -0.359
local terms energy: -423.997131
where:
bonds (distance) C4'-P energy: -80.483
bonds (distance) P-C4' energy: -81.141
flat angles C4'-P-C4' energy: -81.876
flat angles P-C4'-P energy: -61.449
tors. eta vs tors. theta energy: -119.048
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1303.310515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.310515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.447236 (E_RNA)
where:
Base-Base interactions energy: -875.397
where: short stacking energy: -376.695
Base-Backbone interact. energy: 2.329
local terms energy: -436.379713
where:
bonds (distance) C4'-P energy: -69.066
bonds (distance) P-C4' energy: -78.802
flat angles C4'-P-C4' energy: -90.971
flat angles P-C4'-P energy: -61.776
tors. eta vs tors. theta energy: -135.764
Dist. restrs. and SS energy: 6.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1184.208052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.208052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.387486 (E_RNA)
where:
Base-Base interactions energy: -796.191
where: short stacking energy: -323.569
Base-Backbone interact. energy: 4.506
local terms energy: -396.703121
where:
bonds (distance) C4'-P energy: -79.618
bonds (distance) P-C4' energy: -75.314
flat angles C4'-P-C4' energy: -88.336
flat angles P-C4'-P energy: -52.551
tors. eta vs tors. theta energy: -100.883
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: 4, replica: 2
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1146.440336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.440336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.568959 (E_RNA)
where:
Base-Base interactions energy: -783.251
where: short stacking energy: -323.307
Base-Backbone interact. energy: -1.796
local terms energy: -368.522031
where:
bonds (distance) C4'-P energy: -75.911
bonds (distance) P-C4' energy: -64.462
flat angles C4'-P-C4' energy: -74.332
flat angles P-C4'-P energy: -49.553
tors. eta vs tors. theta energy: -104.263
Dist. restrs. and SS energy: 7.129 (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: 5
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1011.860956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.860956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.636302 (E_RNA)
where:
Base-Base interactions energy: -673.649
where: short stacking energy: -260.461
Base-Backbone interact. energy: -0.347
local terms energy: -341.639778
where:
bonds (distance) C4'-P energy: -70.863
bonds (distance) P-C4' energy: -73.257
flat angles C4'-P-C4' energy: -73.116
flat angles P-C4'-P energy: -51.125
tors. eta vs tors. theta energy: -73.279
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -994.658044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.658044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.621953 (E_RNA)
where:
Base-Base interactions energy: -653.054
where: short stacking energy: -270.578
Base-Backbone interact. energy: -1.186
local terms energy: -346.381804
where:
bonds (distance) C4'-P energy: -68.322
bonds (distance) P-C4' energy: -68.989
flat angles C4'-P-C4' energy: -64.609
flat angles P-C4'-P energy: -55.782
tors. eta vs tors. theta energy: -88.680
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: 7, replica: 8
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -962.348433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.348433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.084917 (E_RNA)
where:
Base-Base interactions energy: -639.484
where: short stacking energy: -230.605
Base-Backbone interact. energy: 1.487
local terms energy: -328.087473
where:
bonds (distance) C4'-P energy: -61.226
bonds (distance) P-C4' energy: -69.022
flat angles C4'-P-C4' energy: -78.559
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -73.000
Dist. restrs. and SS energy: 3.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -827.472400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.472400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.775526 (E_RNA)
where:
Base-Base interactions energy: -503.160
where: short stacking energy: -202.323
Base-Backbone interact. energy: 2.263
local terms energy: -331.879492
where:
bonds (distance) C4'-P energy: -72.034
bonds (distance) P-C4' energy: -71.405
flat angles C4'-P-C4' energy: -74.594
flat angles P-C4'-P energy: -56.916
tors. eta vs tors. theta energy: -56.930
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: 9, replica: 1
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -793.208699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.208699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.563781 (E_RNA)
where:
Base-Base interactions energy: -491.560
where: short stacking energy: -178.207
Base-Backbone interact. energy: 0.012
local terms energy: -307.015077
where:
bonds (distance) C4'-P energy: -72.778
bonds (distance) P-C4' energy: -74.117
flat angles C4'-P-C4' energy: -63.561
flat angles P-C4'-P energy: -46.764
tors. eta vs tors. theta energy: -49.794
Dist. restrs. and SS energy: 5.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -697.543980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.543980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.030162 (E_RNA)
where:
Base-Base interactions energy: -449.546
where: short stacking energy: -195.303
Base-Backbone interact. energy: 4.538
local terms energy: -260.022316
where:
bonds (distance) C4'-P energy: -64.581
bonds (distance) P-C4' energy: -63.142
flat angles C4'-P-C4' energy: -74.557
flat angles P-C4'-P energy: -24.280
tors. eta vs tors. theta energy: -33.463
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: 1, replica: 4
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1339.145828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.145828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.364409 (E_RNA)
where:
Base-Base interactions energy: -897.800
where: short stacking energy: -382.517
Base-Backbone interact. energy: 0.416
local terms energy: -445.981211
where:
bonds (distance) C4'-P energy: -80.866
bonds (distance) P-C4' energy: -80.719
flat angles C4'-P-C4' energy: -91.061
flat angles P-C4'-P energy: -66.850
tors. eta vs tors. theta energy: -126.485
Dist. restrs. and SS energy: 4.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1302.299428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.299428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.457783 (E_RNA)
where:
Base-Base interactions energy: -871.762
where: short stacking energy: -367.954
Base-Backbone interact. energy: -1.070
local terms energy: -433.625171
where:
bonds (distance) C4'-P energy: -70.073
bonds (distance) P-C4' energy: -79.113
flat angles C4'-P-C4' energy: -93.668
flat angles P-C4'-P energy: -63.379
tors. eta vs tors. theta energy: -127.392
Dist. restrs. and SS energy: 4.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1204.750630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.750630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.098385 (E_RNA)
where:
Base-Base interactions energy: -814.807
where: short stacking energy: -315.977
Base-Backbone interact. energy: -1.474
local terms energy: -392.817562
where:
bonds (distance) C4'-P energy: -78.179
bonds (distance) P-C4' energy: -72.000
flat angles C4'-P-C4' energy: -87.763
flat angles P-C4'-P energy: -49.580
tors. eta vs tors. theta energy: -105.297
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1147.150866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.150866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.697123 (E_RNA)
where:
Base-Base interactions energy: -760.918
where: short stacking energy: -315.859
Base-Backbone interact. energy: 1.694
local terms energy: -393.472760
where:
bonds (distance) C4'-P energy: -75.947
bonds (distance) P-C4' energy: -67.095
flat angles C4'-P-C4' energy: -91.717
flat angles P-C4'-P energy: -56.059
tors. eta vs tors. theta energy: -102.655
Dist. restrs. and SS energy: 5.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1031.341039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.341039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.597056 (E_RNA)
where:
Base-Base interactions energy: -687.156
where: short stacking energy: -276.064
Base-Backbone interact. energy: -0.727
local terms energy: -347.714072
where:
bonds (distance) C4'-P energy: -70.430
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -73.876
flat angles P-C4'-P energy: -55.566
tors. eta vs tors. theta energy: -86.038
Dist. restrs. and SS energy: 4.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -986.308155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.308155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.891027 (E_RNA)
where:
Base-Base interactions energy: -659.552
where: short stacking energy: -242.324
Base-Backbone interact. energy: -3.492
local terms energy: -327.846439
where:
bonds (distance) C4'-P energy: -59.750
bonds (distance) P-C4' energy: -64.131
flat angles C4'-P-C4' energy: -85.560
flat angles P-C4'-P energy: -40.208
tors. eta vs tors. theta energy: -78.197
Dist. restrs. and SS energy: 4.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -942.977623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.977623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.149908 (E_RNA)
where:
Base-Base interactions energy: -621.380
where: short stacking energy: -230.965
Base-Backbone interact. energy: 0.051
local terms energy: -326.820898
where:
bonds (distance) C4'-P energy: -72.680
bonds (distance) P-C4' energy: -69.657
flat angles C4'-P-C4' energy: -80.980
flat angles P-C4'-P energy: -43.478
tors. eta vs tors. theta energy: -60.025
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: 8, replica: 10
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -826.962555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.962555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.126721 (E_RNA)
where:
Base-Base interactions energy: -512.965
where: short stacking energy: -216.815
Base-Backbone interact. energy: 0.043
local terms energy: -319.205531
where:
bonds (distance) C4'-P energy: -70.519
bonds (distance) P-C4' energy: -80.451
flat angles C4'-P-C4' energy: -64.391
flat angles P-C4'-P energy: -39.425
tors. eta vs tors. theta energy: -64.419
Dist. restrs. and SS energy: 5.164 (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: 377
Temperature: 1.300000
Total energy: -810.314376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.314376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.727208 (E_RNA)
where:
Base-Base interactions energy: -518.874
where: short stacking energy: -192.440
Base-Backbone interact. energy: -1.556
local terms energy: -294.297114
where:
bonds (distance) C4'-P energy: -63.234
bonds (distance) P-C4' energy: -72.495
flat angles C4'-P-C4' energy: -70.738
flat angles P-C4'-P energy: -31.822
tors. eta vs tors. theta energy: -56.008
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -687.544806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.544806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.995497 (E_RNA)
where:
Base-Base interactions energy: -426.019
where: short stacking energy: -161.743
Base-Backbone interact. energy: -0.038
local terms energy: -267.937959
where:
bonds (distance) C4'-P energy: -63.301
bonds (distance) P-C4' energy: -58.109
flat angles C4'-P-C4' energy: -53.793
flat angles P-C4'-P energy: -42.582
tors. eta vs tors. theta energy: -50.152
Dist. restrs. and SS energy: 6.451 (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: 6
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1355.647129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.647129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.815603 (E_RNA)
where:
Base-Base interactions energy: -926.030
where: short stacking energy: -402.297
Base-Backbone interact. energy: -1.452
local terms energy: -433.333599
where:
bonds (distance) C4'-P energy: -80.579
bonds (distance) P-C4' energy: -73.072
flat angles C4'-P-C4' energy: -90.506
flat angles P-C4'-P energy: -53.780
tors. eta vs tors. theta energy: -135.396
Dist. restrs. and SS energy: 5.168 (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: 4
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1292.800593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.800593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.235779 (E_RNA)
where:
Base-Base interactions energy: -871.834
where: short stacking energy: -372.463
Base-Backbone interact. energy: -1.073
local terms energy: -424.328642
where:
bonds (distance) C4'-P energy: -71.997
bonds (distance) P-C4' energy: -66.208
flat angles C4'-P-C4' energy: -88.446
flat angles P-C4'-P energy: -68.965
tors. eta vs tors. theta energy: -128.713
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: 3, replica: 3
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1202.374915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.374915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.890337 (E_RNA)
where:
Base-Base interactions energy: -809.129
where: short stacking energy: -313.331
Base-Backbone interact. energy: 1.553
local terms energy: -400.314144
where:
bonds (distance) C4'-P energy: -72.045
bonds (distance) P-C4' energy: -87.741
flat angles C4'-P-C4' energy: -84.553
flat angles P-C4'-P energy: -48.896
tors. eta vs tors. theta energy: -107.080
Dist. restrs. and SS energy: 5.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1140.981908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.981908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.424326 (E_RNA)
where:
Base-Base interactions energy: -780.891
where: short stacking energy: -313.890
Base-Backbone interact. energy: -1.095
local terms energy: -363.438146
where:
bonds (distance) C4'-P energy: -62.700
bonds (distance) P-C4' energy: -59.955
flat angles C4'-P-C4' energy: -80.056
flat angles P-C4'-P energy: -51.802
tors. eta vs tors. theta energy: -108.925
Dist. restrs. and SS energy: 4.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1049.051591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.051591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.684779 (E_RNA)
where:
Base-Base interactions energy: -704.142
where: short stacking energy: -276.530
Base-Backbone interact. energy: -1.422
local terms energy: -349.120456
where:
bonds (distance) C4'-P energy: -73.375
bonds (distance) P-C4' energy: -72.032
flat angles C4'-P-C4' energy: -79.447
flat angles P-C4'-P energy: -39.799
tors. eta vs tors. theta energy: -84.468
Dist. restrs. and SS energy: 5.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -999.359094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.359094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.368793 (E_RNA)
where:
Base-Base interactions energy: -664.177
where: short stacking energy: -267.853
Base-Backbone interact. energy: -0.157
local terms energy: -339.035018
where:
bonds (distance) C4'-P energy: -68.366
bonds (distance) P-C4' energy: -60.192
flat angles C4'-P-C4' energy: -78.433
flat angles P-C4'-P energy: -50.082
tors. eta vs tors. theta energy: -81.962
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: 7, replica: 9
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -898.423226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.423226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.850642 (E_RNA)
where:
Base-Base interactions energy: -584.144
where: short stacking energy: -224.301
Base-Backbone interact. energy: 2.416
local terms energy: -324.122578
where:
bonds (distance) C4'-P energy: -70.921
bonds (distance) P-C4' energy: -73.601
flat angles C4'-P-C4' energy: -69.801
flat angles P-C4'-P energy: -48.462
tors. eta vs tors. theta energy: -61.338
Dist. restrs. and SS energy: 7.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -819.357459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.357459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.066559 (E_RNA)
where:
Base-Base interactions energy: -525.665
where: short stacking energy: -218.772
Base-Backbone interact. energy: 1.581
local terms energy: -300.982500
where:
bonds (distance) C4'-P energy: -59.621
bonds (distance) P-C4' energy: -73.013
flat angles C4'-P-C4' energy: -65.076
flat angles P-C4'-P energy: -45.714
tors. eta vs tors. theta energy: -57.559
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -846.230030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.230030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.195270 (E_RNA)
where:
Base-Base interactions energy: -556.090
where: short stacking energy: -220.705
Base-Backbone interact. energy: -2.295
local terms energy: -293.809679
where:
bonds (distance) C4'-P energy: -58.786
bonds (distance) P-C4' energy: -67.974
flat angles C4'-P-C4' energy: -66.452
flat angles P-C4'-P energy: -41.419
tors. eta vs tors. theta energy: -59.179
Dist. restrs. and SS energy: 5.965 (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: 7
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -751.995813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.995813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.446740 (E_RNA)
where:
Base-Base interactions energy: -467.388
where: short stacking energy: -189.509
Base-Backbone interact. energy: 0.010
local terms energy: -293.068758
where:
bonds (distance) C4'-P energy: -77.036
bonds (distance) P-C4' energy: -57.545
flat angles C4'-P-C4' energy: -70.960
flat angles P-C4'-P energy: -42.095
tors. eta vs tors. theta energy: -45.432
Dist. restrs. and SS energy: 8.451 (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: 6
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1346.152164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.622631 (E_RNA)
where:
Base-Base interactions energy: -909.478
where: short stacking energy: -393.794
Base-Backbone interact. energy: -1.123
local terms energy: -440.021885
where:
bonds (distance) C4'-P energy: -87.132
bonds (distance) P-C4' energy: -69.704
flat angles C4'-P-C4' energy: -96.851
flat angles P-C4'-P energy: -54.935
tors. eta vs tors. theta energy: -131.400
Dist. restrs. and SS energy: 4.470 (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: 4
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1285.859787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.859787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.462507 (E_RNA)
where:
Base-Base interactions energy: -850.830
where: short stacking energy: -337.750
Base-Backbone interact. energy: -1.697
local terms energy: -436.936263
where:
bonds (distance) C4'-P energy: -84.999
bonds (distance) P-C4' energy: -89.236
flat angles C4'-P-C4' energy: -81.243
flat angles P-C4'-P energy: -55.844
tors. eta vs tors. theta energy: -125.615
Dist. restrs. and SS energy: 3.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1211.289056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.289056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.791189 (E_RNA)
where:
Base-Base interactions energy: -819.936
where: short stacking energy: -333.660
Base-Backbone interact. energy: -1.702
local terms energy: -394.153387
where:
bonds (distance) C4'-P energy: -65.579
bonds (distance) P-C4' energy: -78.921
flat angles C4'-P-C4' energy: -88.673
flat angles P-C4'-P energy: -52.006
tors. eta vs tors. theta energy: -108.974
Dist. restrs. and SS energy: 4.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1126.240964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.240964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.415011 (E_RNA)
where:
Base-Base interactions energy: -769.589
where: short stacking energy: -319.307
Base-Backbone interact. energy: -0.795
local terms energy: -361.031557
where:
bonds (distance) C4'-P energy: -63.028
bonds (distance) P-C4' energy: -76.456
flat angles C4'-P-C4' energy: -75.717
flat angles P-C4'-P energy: -43.921
tors. eta vs tors. theta energy: -101.909
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1060.327809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.327809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.722356 (E_RNA)
where:
Base-Base interactions energy: -691.046
where: short stacking energy: -296.191
Base-Backbone interact. energy: -1.005
local terms energy: -373.671783
where:
bonds (distance) C4'-P energy: -71.818
bonds (distance) P-C4' energy: -71.916
flat angles C4'-P-C4' energy: -74.804
flat angles P-C4'-P energy: -58.303
tors. eta vs tors. theta energy: -96.830
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -985.268747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.268747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.505277 (E_RNA)
where:
Base-Base interactions energy: -650.845
where: short stacking energy: -263.577
Base-Backbone interact. energy: 0.236
local terms energy: -338.896200
where:
bonds (distance) C4'-P energy: -62.004
bonds (distance) P-C4' energy: -78.628
flat angles C4'-P-C4' energy: -79.666
flat angles P-C4'-P energy: -37.149
tors. eta vs tors. theta energy: -81.449
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -906.214689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.214689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.178848 (E_RNA)
where:
Base-Base interactions energy: -581.369
where: short stacking energy: -238.532
Base-Backbone interact. energy: 5.328
local terms energy: -334.138751
where:
bonds (distance) C4'-P energy: -69.475
bonds (distance) P-C4' energy: -75.738
flat angles C4'-P-C4' energy: -71.147
flat angles P-C4'-P energy: -51.775
tors. eta vs tors. theta energy: -66.005
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: 1
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -839.505837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.505837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.321240 (E_RNA)
where:
Base-Base interactions energy: -548.292
where: short stacking energy: -223.064
Base-Backbone interact. energy: 0.353
local terms energy: -295.382688
where:
bonds (distance) C4'-P energy: -68.623
bonds (distance) P-C4' energy: -67.486
flat angles C4'-P-C4' energy: -59.542
flat angles P-C4'-P energy: -38.315
tors. eta vs tors. theta energy: -61.416
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: 9, replica: 10
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -787.558411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.558411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.981083 (E_RNA)
where:
Base-Base interactions energy: -507.449
where: short stacking energy: -208.796
Base-Backbone interact. energy: 2.196
local terms energy: -286.727864
where:
bonds (distance) C4'-P energy: -64.143
bonds (distance) P-C4' energy: -68.136
flat angles C4'-P-C4' energy: -67.089
flat angles P-C4'-P energy: -28.656
tors. eta vs tors. theta energy: -58.703
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -732.556934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.484975 (E_RNA)
where:
Base-Base interactions energy: -471.141
where: short stacking energy: -192.676
Base-Backbone interact. energy: -1.350
local terms energy: -271.993893
where:
bonds (distance) C4'-P energy: -65.080
bonds (distance) P-C4' energy: -52.972
flat angles C4'-P-C4' energy: -52.306
flat angles P-C4'-P energy: -46.739
tors. eta vs tors. theta energy: -54.896
Dist. restrs. and SS energy: 11.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1341.151177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.151177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.449948 (E_RNA)
where:
Base-Base interactions energy: -899.710
where: short stacking energy: -382.083
Base-Backbone interact. energy: 0.356
local terms energy: -446.095217
where:
bonds (distance) C4'-P energy: -89.181
bonds (distance) P-C4' energy: -77.720
flat angles C4'-P-C4' energy: -91.015
flat angles P-C4'-P energy: -59.142
tors. eta vs tors. theta energy: -129.038
Dist. restrs. and SS energy: 4.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1296.425456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.425456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.781039 (E_RNA)
where:
Base-Base interactions energy: -865.184
where: short stacking energy: -364.274
Base-Backbone interact. energy: -0.665
local terms energy: -434.932399
where:
bonds (distance) C4'-P energy: -74.319
bonds (distance) P-C4' energy: -80.833
flat angles C4'-P-C4' energy: -89.877
flat angles P-C4'-P energy: -61.375
tors. eta vs tors. theta energy: -128.528
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1196.309746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.309746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.363179 (E_RNA)
where:
Base-Base interactions energy: -814.720
where: short stacking energy: -291.580
Base-Backbone interact. energy: -1.790
local terms energy: -384.853290
where:
bonds (distance) C4'-P energy: -67.361
bonds (distance) P-C4' energy: -77.782
flat angles C4'-P-C4' energy: -80.456
flat angles P-C4'-P energy: -55.811
tors. eta vs tors. theta energy: -103.443
Dist. restrs. and SS energy: 5.053 (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: 380
Temperature: 1.050000
Total energy: -1131.802822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.802822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.242247 (E_RNA)
where:
Base-Base interactions energy: -751.024
where: short stacking energy: -314.894
Base-Backbone interact. energy: -2.440
local terms energy: -382.778158
where:
bonds (distance) C4'-P energy: -71.632
bonds (distance) P-C4' energy: -72.970
flat angles C4'-P-C4' energy: -81.617
flat angles P-C4'-P energy: -54.647
tors. eta vs tors. theta energy: -101.913
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: 5, replica: 5
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1061.765267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.765267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.400280 (E_RNA)
where:
Base-Base interactions energy: -708.065
where: short stacking energy: -278.620
Base-Backbone interact. energy: -0.695
local terms energy: -357.640309
where:
bonds (distance) C4'-P energy: -66.593
bonds (distance) P-C4' energy: -63.827
flat angles C4'-P-C4' energy: -86.489
flat angles P-C4'-P energy: -56.662
tors. eta vs tors. theta energy: -84.070
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: 6, replica: 8
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -996.491665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.491665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.485914 (E_RNA)
where:
Base-Base interactions energy: -668.003
where: short stacking energy: -250.756
Base-Backbone interact. energy: 3.690
local terms energy: -336.173302
where:
bonds (distance) C4'-P energy: -73.226
bonds (distance) P-C4' energy: -60.517
flat angles C4'-P-C4' energy: -71.629
flat angles P-C4'-P energy: -52.276
tors. eta vs tors. theta energy: -78.526
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: 9
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -903.708944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.708944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.193342 (E_RNA)
where:
Base-Base interactions energy: -605.874
where: short stacking energy: -231.700
Base-Backbone interact. energy: 3.261
local terms energy: -305.580784
where:
bonds (distance) C4'-P energy: -64.101
bonds (distance) P-C4' energy: -71.140
flat angles C4'-P-C4' energy: -56.742
flat angles P-C4'-P energy: -34.962
tors. eta vs tors. theta energy: -78.636
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -885.909525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.909525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.195560 (E_RNA)
where:
Base-Base interactions energy: -577.861
where: short stacking energy: -237.799
Base-Backbone interact. energy: -2.016
local terms energy: -311.318577
where:
bonds (distance) C4'-P energy: -67.196
bonds (distance) P-C4' energy: -58.865
flat angles C4'-P-C4' energy: -75.973
flat angles P-C4'-P energy: -35.370
tors. eta vs tors. theta energy: -73.915
Dist. restrs. and SS energy: 5.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -781.346944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.346944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.342907 (E_RNA)
where:
Base-Base interactions energy: -509.940
where: short stacking energy: -184.835
Base-Backbone interact. energy: 0.049
local terms energy: -278.451861
where:
bonds (distance) C4'-P energy: -70.547
bonds (distance) P-C4' energy: -69.540
flat angles C4'-P-C4' energy: -56.750
flat angles P-C4'-P energy: -40.909
tors. eta vs tors. theta energy: -40.706
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: 10, replica: 7
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -736.211074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.211074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.067639 (E_RNA)
where:
Base-Base interactions energy: -450.165
where: short stacking energy: -169.652
Base-Backbone interact. energy: -0.184
local terms energy: -289.718749
where:
bonds (distance) C4'-P energy: -62.063
bonds (distance) P-C4' energy: -64.300
flat angles C4'-P-C4' energy: -56.203
flat angles P-C4'-P energy: -46.614
tors. eta vs tors. theta energy: -60.539
Dist. restrs. and SS energy: 3.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1341.372562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.372562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.024190 (E_RNA)
where:
Base-Base interactions energy: -887.836
where: short stacking energy: -390.392
Base-Backbone interact. energy: -0.161
local terms energy: -457.026869
where:
bonds (distance) C4'-P energy: -78.210
bonds (distance) P-C4' energy: -89.312
flat angles C4'-P-C4' energy: -93.917
flat angles P-C4'-P energy: -52.628
tors. eta vs tors. theta energy: -142.960
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1242.229587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.229587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.157836 (E_RNA)
where:
Base-Base interactions energy: -823.166
where: short stacking energy: -322.581
Base-Backbone interact. energy: -2.526
local terms energy: -420.466525
where:
bonds (distance) C4'-P energy: -87.045
bonds (distance) P-C4' energy: -81.165
flat angles C4'-P-C4' energy: -84.755
flat angles P-C4'-P energy: -56.973
tors. eta vs tors. theta energy: -110.528
Dist. restrs. and SS energy: 3.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1262.433337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.433337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.092403 (E_RNA)
where:
Base-Base interactions energy: -854.052
where: short stacking energy: -349.950
Base-Backbone interact. energy: -1.348
local terms energy: -410.692705
where:
bonds (distance) C4'-P energy: -71.142
bonds (distance) P-C4' energy: -68.911
flat angles C4'-P-C4' energy: -82.892
flat angles P-C4'-P energy: -60.351
tors. eta vs tors. theta energy: -127.395
Dist. restrs. and SS energy: 3.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1095.074321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.851295 (E_RNA)
where:
Base-Base interactions energy: -721.689
where: short stacking energy: -290.400
Base-Backbone interact. energy: -0.539
local terms energy: -377.622945
where:
bonds (distance) C4'-P energy: -74.330
bonds (distance) P-C4' energy: -71.046
flat angles C4'-P-C4' energy: -76.634
flat angles P-C4'-P energy: -54.353
tors. eta vs tors. theta energy: -101.261
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1067.703843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.703843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.549987 (E_RNA)
where:
Base-Base interactions energy: -726.983
where: short stacking energy: -296.628
Base-Backbone interact. energy: -0.856
local terms energy: -344.711208
where:
bonds (distance) C4'-P energy: -69.753
bonds (distance) P-C4' energy: -59.336
flat angles C4'-P-C4' energy: -72.943
flat angles P-C4'-P energy: -52.545
tors. eta vs tors. theta energy: -90.136
Dist. restrs. and SS energy: 4.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1002.215008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.215008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.039925 (E_RNA)
where:
Base-Base interactions energy: -675.281
where: short stacking energy: -260.304
Base-Backbone interact. energy: 0.385
local terms energy: -331.143062
where:
bonds (distance) C4'-P energy: -53.788
bonds (distance) P-C4' energy: -67.572
flat angles C4'-P-C4' energy: -73.323
flat angles P-C4'-P energy: -55.983
tors. eta vs tors. theta energy: -80.478
Dist. restrs. and SS energy: 3.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -917.295251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.295251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.511668 (E_RNA)
where:
Base-Base interactions energy: -586.656
where: short stacking energy: -243.816
Base-Backbone interact. energy: 0.344
local terms energy: -335.199161
where:
bonds (distance) C4'-P energy: -47.838
bonds (distance) P-C4' energy: -90.489
flat angles C4'-P-C4' energy: -75.674
flat angles P-C4'-P energy: -53.821
tors. eta vs tors. theta energy: -67.377
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: 8, replica: 1
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -849.579794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.579794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.749821 (E_RNA)
where:
Base-Base interactions energy: -557.736
where: short stacking energy: -225.721
Base-Backbone interact. energy: -0.291
local terms energy: -295.722032
where:
bonds (distance) C4'-P energy: -55.644
bonds (distance) P-C4' energy: -71.070
flat angles C4'-P-C4' energy: -63.165
flat angles P-C4'-P energy: -31.121
tors. eta vs tors. theta energy: -74.721
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -754.470377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.470377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.032884 (E_RNA)
where:
Base-Base interactions energy: -476.759
where: short stacking energy: -191.028
Base-Backbone interact. energy: 3.656
local terms energy: -285.929254
where:
bonds (distance) C4'-P energy: -71.347
bonds (distance) P-C4' energy: -59.266
flat angles C4'-P-C4' energy: -75.800
flat angles P-C4'-P energy: -37.659
tors. eta vs tors. theta energy: -41.858
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -718.369732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.369732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.979420 (E_RNA)
where:
Base-Base interactions energy: -449.883
where: short stacking energy: -188.228
Base-Backbone interact. energy: 2.065
local terms energy: -277.161223
where:
bonds (distance) C4'-P energy: -59.616
bonds (distance) P-C4' energy: -60.626
flat angles C4'-P-C4' energy: -67.370
flat angles P-C4'-P energy: -37.709
tors. eta vs tors. theta energy: -51.840
Dist. restrs. and SS energy: 6.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1349.502576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.502576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.182111 (E_RNA)
where:
Base-Base interactions energy: -890.383
where: short stacking energy: -393.859
Base-Backbone interact. energy: 0.979
local terms energy: -463.778579
where:
bonds (distance) C4'-P energy: -85.283
bonds (distance) P-C4' energy: -83.545
flat angles C4'-P-C4' energy: -90.343
flat angles P-C4'-P energy: -61.069
tors. eta vs tors. theta energy: -143.538
Dist. restrs. and SS energy: 3.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1238.223194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.223194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.340344 (E_RNA)
where:
Base-Base interactions energy: -846.689
where: short stacking energy: -337.777
Base-Backbone interact. energy: -0.925
local terms energy: -394.726166
where:
bonds (distance) C4'-P energy: -74.373
bonds (distance) P-C4' energy: -77.817
flat angles C4'-P-C4' energy: -84.437
flat angles P-C4'-P energy: -46.333
tors. eta vs tors. theta energy: -111.766
Dist. restrs. and SS energy: 4.117 (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: 4
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1266.239587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.239587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.512620 (E_RNA)
where:
Base-Base interactions energy: -864.760
where: short stacking energy: -358.132
Base-Backbone interact. energy: 0.028
local terms energy: -405.781276
where:
bonds (distance) C4'-P energy: -69.187
bonds (distance) P-C4' energy: -68.584
flat angles C4'-P-C4' energy: -88.998
flat angles P-C4'-P energy: -57.535
tors. eta vs tors. theta energy: -121.477
Dist. restrs. and SS energy: 4.273 (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: 2
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1073.174849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.174849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.016385 (E_RNA)
where:
Base-Base interactions energy: -718.715
where: short stacking energy: -300.224
Base-Backbone interact. energy: 0.254
local terms energy: -358.555545
where:
bonds (distance) C4'-P energy: -68.791
bonds (distance) P-C4' energy: -72.906
flat angles C4'-P-C4' energy: -76.584
flat angles P-C4'-P energy: -46.162
tors. eta vs tors. theta energy: -94.112
Dist. restrs. and SS energy: 3.842 (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: 5
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1047.312985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.312985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.414476 (E_RNA)
where:
Base-Base interactions energy: -717.582
where: short stacking energy: -279.763
Base-Backbone interact. energy: 2.143
local terms energy: -336.975633
where:
bonds (distance) C4'-P energy: -62.257
bonds (distance) P-C4' energy: -76.252
flat angles C4'-P-C4' energy: -64.725
flat angles P-C4'-P energy: -53.202
tors. eta vs tors. theta energy: -80.539
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1011.759877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.866212 (E_RNA)
where:
Base-Base interactions energy: -662.785
where: short stacking energy: -272.433
Base-Backbone interact. energy: -0.828
local terms energy: -354.252713
where:
bonds (distance) C4'-P energy: -69.175
bonds (distance) P-C4' energy: -80.283
flat angles C4'-P-C4' energy: -66.946
flat angles P-C4'-P energy: -53.822
tors. eta vs tors. theta energy: -84.026
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: 7, replica: 1
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -876.831473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.831473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.315644 (E_RNA)
where:
Base-Base interactions energy: -583.142
where: short stacking energy: -236.644
Base-Backbone interact. energy: 3.528
local terms energy: -301.702119
where:
bonds (distance) C4'-P energy: -55.342
bonds (distance) P-C4' energy: -67.242
flat angles C4'-P-C4' energy: -67.842
flat angles P-C4'-P energy: -48.420
tors. eta vs tors. theta energy: -62.856
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -864.997888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.997888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.136546 (E_RNA)
where:
Base-Base interactions energy: -569.339
where: short stacking energy: -203.474
Base-Backbone interact. energy: -2.475
local terms energy: -297.323058
where:
bonds (distance) C4'-P energy: -62.093
bonds (distance) P-C4' energy: -69.810
flat angles C4'-P-C4' energy: -57.598
flat angles P-C4'-P energy: -44.010
tors. eta vs tors. theta energy: -63.812
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: 7
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -725.348037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.348037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.142210 (E_RNA)
where:
Base-Base interactions energy: -496.716
where: short stacking energy: -203.536
Base-Backbone interact. energy: 1.085
local terms energy: -241.511930
where:
bonds (distance) C4'-P energy: -56.849
bonds (distance) P-C4' energy: -44.599
flat angles C4'-P-C4' energy: -63.615
flat angles P-C4'-P energy: -39.347
tors. eta vs tors. theta energy: -37.102
Dist. restrs. and SS energy: 11.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -773.120678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.120678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.212904 (E_RNA)
where:
Base-Base interactions energy: -511.326
where: short stacking energy: -206.331
Base-Backbone interact. energy: 2.021
local terms energy: -269.907676
where:
bonds (distance) C4'-P energy: -55.033
bonds (distance) P-C4' energy: -60.958
flat angles C4'-P-C4' energy: -68.421
flat angles P-C4'-P energy: -31.352
tors. eta vs tors. theta energy: -54.144
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: 1, replica: 6
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1324.842173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.842173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.387880 (E_RNA)
where:
Base-Base interactions energy: -886.073
where: short stacking energy: -371.831
Base-Backbone interact. energy: 0.543
local terms energy: -443.857369
where:
bonds (distance) C4'-P energy: -74.378
bonds (distance) P-C4' energy: -72.422
flat angles C4'-P-C4' energy: -91.839
flat angles P-C4'-P energy: -67.177
tors. eta vs tors. theta energy: -138.043
Dist. restrs. and SS energy: 4.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1241.130070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.130070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.324760 (E_RNA)
where:
Base-Base interactions energy: -846.346
where: short stacking energy: -331.462
Base-Backbone interact. energy: -0.406
local terms energy: -399.572863
where:
bonds (distance) C4'-P energy: -89.748
bonds (distance) P-C4' energy: -65.418
flat angles C4'-P-C4' energy: -88.241
flat angles P-C4'-P energy: -46.891
tors. eta vs tors. theta energy: -109.274
Dist. restrs. and SS energy: 5.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1250.482222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.482222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.946966 (E_RNA)
where:
Base-Base interactions energy: -865.002
where: short stacking energy: -363.584
Base-Backbone interact. energy: -1.686
local terms energy: -388.258471
where:
bonds (distance) C4'-P energy: -66.703
bonds (distance) P-C4' energy: -70.136
flat angles C4'-P-C4' energy: -82.457
flat angles P-C4'-P energy: -48.596
tors. eta vs tors. theta energy: -120.367
Dist. restrs. and SS energy: 4.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1121.641913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.641913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.490067 (E_RNA)
where:
Base-Base interactions energy: -758.423
where: short stacking energy: -295.002
Base-Backbone interact. energy: -1.466
local terms energy: -366.601154
where:
bonds (distance) C4'-P energy: -68.319
bonds (distance) P-C4' energy: -78.742
flat angles C4'-P-C4' energy: -81.696
flat angles P-C4'-P energy: -49.116
tors. eta vs tors. theta energy: -88.728
Dist. restrs. and SS energy: 4.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1075.199188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.199188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.802561 (E_RNA)
where:
Base-Base interactions energy: -699.608
where: short stacking energy: -289.803
Base-Backbone interact. energy: -2.452
local terms energy: -376.742637
where:
bonds (distance) C4'-P energy: -67.328
bonds (distance) P-C4' energy: -70.851
flat angles C4'-P-C4' energy: -70.435
flat angles P-C4'-P energy: -69.141
tors. eta vs tors. theta energy: -98.988
Dist. restrs. and SS energy: 3.603 (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: 8
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1008.382149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.382149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.717062 (E_RNA)
where:
Base-Base interactions energy: -666.031
where: short stacking energy: -275.481
Base-Backbone interact. energy: -0.032
local terms energy: -347.654058
where:
bonds (distance) C4'-P energy: -81.039
bonds (distance) P-C4' energy: -67.980
flat angles C4'-P-C4' energy: -70.763
flat angles P-C4'-P energy: -44.148
tors. eta vs tors. theta energy: -83.724
Dist. restrs. and SS energy: 5.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -885.267368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.913861 (E_RNA)
where:
Base-Base interactions energy: -555.304
where: short stacking energy: -246.538
Base-Backbone interact. energy: -0.886
local terms energy: -332.723972
where:
bonds (distance) C4'-P energy: -64.633
bonds (distance) P-C4' energy: -69.726
flat angles C4'-P-C4' energy: -81.194
flat angles P-C4'-P energy: -42.158
tors. eta vs tors. theta energy: -75.013
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -889.575658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.575658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.369752 (E_RNA)
where:
Base-Base interactions energy: -594.499
where: short stacking energy: -227.870
Base-Backbone interact. energy: 2.593
local terms energy: -300.463718
where:
bonds (distance) C4'-P energy: -66.803
bonds (distance) P-C4' energy: -62.600
flat angles C4'-P-C4' energy: -68.255
flat angles P-C4'-P energy: -33.279
tors. eta vs tors. theta energy: -69.528
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -721.047666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.047666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.863416 (E_RNA)
where:
Base-Base interactions energy: -432.046
where: short stacking energy: -182.530
Base-Backbone interact. energy: -2.218
local terms energy: -299.598951
where:
bonds (distance) C4'-P energy: -69.065
bonds (distance) P-C4' energy: -74.839
flat angles C4'-P-C4' energy: -67.979
flat angles P-C4'-P energy: -47.188
tors. eta vs tors. theta energy: -40.527
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: 10, replica: 10
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -767.187932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.187932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.287393 (E_RNA)
where:
Base-Base interactions energy: -511.051
where: short stacking energy: -208.425
Base-Backbone interact. energy: 1.860
local terms energy: -265.095876
where:
bonds (distance) C4'-P energy: -58.237
bonds (distance) P-C4' energy: -66.617
flat angles C4'-P-C4' energy: -48.557
flat angles P-C4'-P energy: -40.684
tors. eta vs tors. theta energy: -51.000
Dist. restrs. and SS energy: 7.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1334.273340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.273340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.568688 (E_RNA)
where:
Base-Base interactions energy: -876.904
where: short stacking energy: -377.266
Base-Backbone interact. energy: -0.652
local terms energy: -461.012753
where:
bonds (distance) C4'-P energy: -80.540
bonds (distance) P-C4' energy: -83.870
flat angles C4'-P-C4' energy: -94.956
flat angles P-C4'-P energy: -63.232
tors. eta vs tors. theta energy: -138.414
Dist. restrs. and SS energy: 4.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1250.775861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.775861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.941001 (E_RNA)
where:
Base-Base interactions energy: -854.683
where: short stacking energy: -321.775
Base-Backbone interact. energy: -1.896
local terms energy: -399.361405
where:
bonds (distance) C4'-P energy: -78.815
bonds (distance) P-C4' energy: -78.553
flat angles C4'-P-C4' energy: -87.454
flat angles P-C4'-P energy: -46.832
tors. eta vs tors. theta energy: -107.707
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: 3, replica: 4
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1227.126940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.126940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.542585 (E_RNA)
where:
Base-Base interactions energy: -848.129
where: short stacking energy: -324.721
Base-Backbone interact. energy: -2.119
local terms energy: -380.295082
where:
bonds (distance) C4'-P energy: -67.306
bonds (distance) P-C4' energy: -78.183
flat angles C4'-P-C4' energy: -82.516
flat angles P-C4'-P energy: -41.011
tors. eta vs tors. theta energy: -111.279
Dist. restrs. and SS energy: 3.416 (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: 384
Temperature: 1.050000
Total energy: -1112.642009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.642009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.994855 (E_RNA)
where:
Base-Base interactions energy: -753.359
where: short stacking energy: -298.578
Base-Backbone interact. energy: -1.706
local terms energy: -361.930433
where:
bonds (distance) C4'-P energy: -70.049
bonds (distance) P-C4' energy: -82.630
flat angles C4'-P-C4' energy: -84.975
flat angles P-C4'-P energy: -44.680
tors. eta vs tors. theta energy: -79.596
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1054.412139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.412139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.243946 (E_RNA)
where:
Base-Base interactions energy: -688.389
where: short stacking energy: -276.826
Base-Backbone interact. energy: -2.005
local terms energy: -368.849157
where:
bonds (distance) C4'-P energy: -75.022
bonds (distance) P-C4' energy: -67.400
flat angles C4'-P-C4' energy: -84.934
flat angles P-C4'-P energy: -53.394
tors. eta vs tors. theta energy: -88.098
Dist. restrs. and SS energy: 4.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -991.638440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.638440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.149797 (E_RNA)
where:
Base-Base interactions energy: -661.245
where: short stacking energy: -253.417
Base-Backbone interact. energy: 1.376
local terms energy: -334.280851
where:
bonds (distance) C4'-P energy: -51.367
bonds (distance) P-C4' energy: -72.894
flat angles C4'-P-C4' energy: -78.565
flat angles P-C4'-P energy: -53.475
tors. eta vs tors. theta energy: -77.980
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -863.318103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.318103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.526981 (E_RNA)
where:
Base-Base interactions energy: -568.704
where: short stacking energy: -227.159
Base-Backbone interact. energy: 1.936
local terms energy: -300.759550
where:
bonds (distance) C4'-P energy: -66.544
bonds (distance) P-C4' energy: -69.549
flat angles C4'-P-C4' energy: -72.455
flat angles P-C4'-P energy: -31.250
tors. eta vs tors. theta energy: -60.961
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: 8, replica: 9
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -910.083814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.083814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.165842 (E_RNA)
where:
Base-Base interactions energy: -598.842
where: short stacking energy: -242.371
Base-Backbone interact. energy: 2.220
local terms energy: -317.543852
where:
bonds (distance) C4'-P energy: -61.013
bonds (distance) P-C4' energy: -66.665
flat angles C4'-P-C4' energy: -74.714
flat angles P-C4'-P energy: -57.915
tors. eta vs tors. theta energy: -57.237
Dist. restrs. and SS energy: 4.082 (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: 10
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -778.507432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.507432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.898677 (E_RNA)
where:
Base-Base interactions energy: -502.562
where: short stacking energy: -197.751
Base-Backbone interact. energy: -1.763
local terms energy: -278.573221
where:
bonds (distance) C4'-P energy: -64.671
bonds (distance) P-C4' energy: -56.051
flat angles C4'-P-C4' energy: -73.149
flat angles P-C4'-P energy: -28.439
tors. eta vs tors. theta energy: -56.264
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: 10, replica: 7
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -674.442261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.442261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.125885 (E_RNA)
where:
Base-Base interactions energy: -454.679
where: short stacking energy: -174.403
Base-Backbone interact. energy: 3.141
local terms energy: -234.588129
where:
bonds (distance) C4'-P energy: -53.680
bonds (distance) P-C4' energy: -54.991
flat angles C4'-P-C4' energy: -59.940
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -43.996
Dist. restrs. and SS energy: 11.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1326.851254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.851254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.823942 (E_RNA)
where:
Base-Base interactions energy: -887.243
where: short stacking energy: -387.142
Base-Backbone interact. energy: -0.653
local terms energy: -443.927986
where:
bonds (distance) C4'-P energy: -81.929
bonds (distance) P-C4' energy: -78.157
flat angles C4'-P-C4' energy: -88.884
flat angles P-C4'-P energy: -56.805
tors. eta vs tors. theta energy: -138.152
Dist. restrs. and SS energy: 4.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1251.659495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.659495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.977488 (E_RNA)
where:
Base-Base interactions energy: -843.256
where: short stacking energy: -335.437
Base-Backbone interact. energy: 0.746
local terms energy: -414.467099
where:
bonds (distance) C4'-P energy: -78.914
bonds (distance) P-C4' energy: -83.803
flat angles C4'-P-C4' energy: -94.050
flat angles P-C4'-P energy: -49.045
tors. eta vs tors. theta energy: -108.655
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1236.314963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.314963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.407631 (E_RNA)
where:
Base-Base interactions energy: -840.522
where: short stacking energy: -331.118
Base-Backbone interact. energy: -1.546
local terms energy: -399.339485
where:
bonds (distance) C4'-P energy: -74.289
bonds (distance) P-C4' energy: -77.668
flat angles C4'-P-C4' energy: -89.337
flat angles P-C4'-P energy: -48.119
tors. eta vs tors. theta energy: -109.927
Dist. restrs. and SS energy: 5.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1098.314269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.314269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.891773 (E_RNA)
where:
Base-Base interactions energy: -743.310
where: short stacking energy: -277.964
Base-Backbone interact. energy: -0.259
local terms energy: -358.322909
where:
bonds (distance) C4'-P energy: -71.717
bonds (distance) P-C4' energy: -73.504
flat angles C4'-P-C4' energy: -78.812
flat angles P-C4'-P energy: -49.226
tors. eta vs tors. theta energy: -85.064
Dist. restrs. and SS energy: 3.578 (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: 2
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1080.290991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.290991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.093463 (E_RNA)
where:
Base-Base interactions energy: -716.513
where: short stacking energy: -292.190
Base-Backbone interact. energy: 1.415
local terms energy: -368.995411
where:
bonds (distance) C4'-P energy: -76.416
bonds (distance) P-C4' energy: -69.813
flat angles C4'-P-C4' energy: -79.312
flat angles P-C4'-P energy: -49.033
tors. eta vs tors. theta energy: -94.422
Dist. restrs. and SS energy: 3.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -979.033363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.033363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.963680 (E_RNA)
where:
Base-Base interactions energy: -634.641
where: short stacking energy: -241.700
Base-Backbone interact. energy: 0.626
local terms energy: -348.949518
where:
bonds (distance) C4'-P energy: -57.887
bonds (distance) P-C4' energy: -74.419
flat angles C4'-P-C4' energy: -77.981
flat angles P-C4'-P energy: -61.091
tors. eta vs tors. theta energy: -77.572
Dist. restrs. and SS energy: 3.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -881.518839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.518839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.875837 (E_RNA)
where:
Base-Base interactions energy: -566.822
where: short stacking energy: -239.339
Base-Backbone interact. energy: -2.178
local terms energy: -317.875679
where:
bonds (distance) C4'-P energy: -68.020
bonds (distance) P-C4' energy: -56.321
flat angles C4'-P-C4' energy: -67.995
flat angles P-C4'-P energy: -55.762
tors. eta vs tors. theta energy: -69.777
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: 8, replica: 9
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -867.544433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.544433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.382997 (E_RNA)
where:
Base-Base interactions energy: -564.818
where: short stacking energy: -215.895
Base-Backbone interact. energy: -0.770
local terms energy: -306.794672
where:
bonds (distance) C4'-P energy: -60.274
bonds (distance) P-C4' energy: -54.265
flat angles C4'-P-C4' energy: -76.068
flat angles P-C4'-P energy: -49.652
tors. eta vs tors. theta energy: -66.535
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: 10
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -802.592308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.592308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.513319 (E_RNA)
where:
Base-Base interactions energy: -503.569
where: short stacking energy: -198.247
Base-Backbone interact. energy: -2.282
local terms energy: -301.662318
where:
bonds (distance) C4'-P energy: -57.616
bonds (distance) P-C4' energy: -78.386
flat angles C4'-P-C4' energy: -69.971
flat angles P-C4'-P energy: -42.768
tors. eta vs tors. theta energy: -52.922
Dist. restrs. and SS energy: 4.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -697.662743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.662743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.194421 (E_RNA)
where:
Base-Base interactions energy: -414.226
where: short stacking energy: -170.715
Base-Backbone interact. energy: 2.229
local terms energy: -295.197526
where:
bonds (distance) C4'-P energy: -49.580
bonds (distance) P-C4' energy: -78.207
flat angles C4'-P-C4' energy: -66.604
flat angles P-C4'-P energy: -43.413
tors. eta vs tors. theta energy: -57.394
Dist. restrs. and SS energy: 9.532 (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: 6
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1325.858116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.858116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.437306 (E_RNA)
where:
Base-Base interactions energy: -882.888
where: short stacking energy: -383.179
Base-Backbone interact. energy: -1.427
local terms energy: -447.121867
where:
bonds (distance) C4'-P energy: -75.442
bonds (distance) P-C4' energy: -78.697
flat angles C4'-P-C4' energy: -90.221
flat angles P-C4'-P energy: -64.463
tors. eta vs tors. theta energy: -138.298
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: 2, replica: 4
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1252.142198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.142198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.464421 (E_RNA)
where:
Base-Base interactions energy: -848.551
where: short stacking energy: -342.783
Base-Backbone interact. energy: -0.436
local terms energy: -407.477052
where:
bonds (distance) C4'-P energy: -80.756
bonds (distance) P-C4' energy: -68.562
flat angles C4'-P-C4' energy: -84.283
flat angles P-C4'-P energy: -52.275
tors. eta vs tors. theta energy: -121.602
Dist. restrs. and SS energy: 4.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1213.349865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.349865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.414570 (E_RNA)
where:
Base-Base interactions energy: -824.989
where: short stacking energy: -331.475
Base-Backbone interact. energy: -1.523
local terms energy: -393.902630
where:
bonds (distance) C4'-P energy: -76.377
bonds (distance) P-C4' energy: -73.729
flat angles C4'-P-C4' energy: -75.344
flat angles P-C4'-P energy: -57.022
tors. eta vs tors. theta energy: -111.431
Dist. restrs. and SS energy: 7.065 (S_DIST_RNA)
chem. 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: -1068.659222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.659222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.290373 (E_RNA)
where:
Base-Base interactions energy: -704.850
where: short stacking energy: -290.505
Base-Backbone interact. energy: -1.268
local terms energy: -368.172447
where:
bonds (distance) C4'-P energy: -73.030
bonds (distance) P-C4' energy: -69.957
flat angles C4'-P-C4' energy: -79.603
flat angles P-C4'-P energy: -58.817
tors. eta vs tors. theta energy: -86.765
Dist. restrs. and SS energy: 5.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1095.861676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.861676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.128713 (E_RNA)
where:
Base-Base interactions energy: -731.836
where: short stacking energy: -308.162
Base-Backbone interact. energy: -1.789
local terms energy: -368.504047
where:
bonds (distance) C4'-P energy: -63.478
bonds (distance) P-C4' energy: -79.473
flat angles C4'-P-C4' energy: -79.337
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -99.935
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -991.435326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.435326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.297538 (E_RNA)
where:
Base-Base interactions energy: -645.781
where: short stacking energy: -257.039
Base-Backbone interact. energy: -1.171
local terms energy: -349.345854
where:
bonds (distance) C4'-P energy: -65.940
bonds (distance) P-C4' energy: -73.701
flat angles C4'-P-C4' energy: -75.982
flat angles P-C4'-P energy: -47.866
tors. eta vs tors. theta energy: -85.856
Dist. restrs. and SS energy: 4.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -929.404092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.404092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.713843 (E_RNA)
where:
Base-Base interactions energy: -615.385
where: short stacking energy: -255.397
Base-Backbone interact. energy: -0.294
local terms energy: -319.035165
where:
bonds (distance) C4'-P energy: -65.561
bonds (distance) P-C4' energy: -71.973
flat angles C4'-P-C4' energy: -59.364
flat angles P-C4'-P energy: -49.725
tors. eta vs tors. theta energy: -72.412
Dist. restrs. and SS energy: 5.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -858.331919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.331919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.976417 (E_RNA)
where:
Base-Base interactions energy: -564.209
where: short stacking energy: -235.527
Base-Backbone interact. energy: -0.572
local terms energy: -299.195623
where:
bonds (distance) C4'-P energy: -60.595
bonds (distance) P-C4' energy: -59.927
flat angles C4'-P-C4' energy: -72.641
flat angles P-C4'-P energy: -33.078
tors. eta vs tors. theta energy: -72.955
Dist. restrs. and SS energy: 5.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -767.647677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.647677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.796776 (E_RNA)
where:
Base-Base interactions energy: -494.563
where: short stacking energy: -186.710
Base-Backbone interact. energy: -0.897
local terms energy: -281.336262
where:
bonds (distance) C4'-P energy: -59.970
bonds (distance) P-C4' energy: -62.504
flat angles C4'-P-C4' energy: -53.786
flat angles P-C4'-P energy: -47.366
tors. eta vs tors. theta energy: -57.710
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: 10, replica: 7
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -707.280436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.280436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.545109 (E_RNA)
where:
Base-Base interactions energy: -462.199
where: short stacking energy: -188.528
Base-Backbone interact. energy: -1.467
local terms energy: -256.879681
where:
bonds (distance) C4'-P energy: -57.278
bonds (distance) P-C4' energy: -54.360
flat angles C4'-P-C4' energy: -67.269
flat angles P-C4'-P energy: -32.658
tors. eta vs tors. theta energy: -45.314
Dist. restrs. and SS energy: 13.265 (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: 6
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1344.728613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.728613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.457899 (E_RNA)
where:
Base-Base interactions energy: -900.476
where: short stacking energy: -396.764
Base-Backbone interact. energy: -0.770
local terms energy: -447.211560
where:
bonds (distance) C4'-P energy: -78.940
bonds (distance) P-C4' energy: -81.258
flat angles C4'-P-C4' energy: -92.139
flat angles P-C4'-P energy: -58.467
tors. eta vs tors. theta energy: -136.408
Dist. restrs. and SS energy: 3.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1252.281629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.281629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.524608 (E_RNA)
where:
Base-Base interactions energy: -833.918
where: short stacking energy: -319.379
Base-Backbone interact. energy: -0.210
local terms energy: -422.396754
where:
bonds (distance) C4'-P energy: -76.331
bonds (distance) P-C4' energy: -83.177
flat angles C4'-P-C4' energy: -88.694
flat angles P-C4'-P energy: -63.174
tors. eta vs tors. theta energy: -111.021
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: 3, replica: 3
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1201.753170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.753170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.979027 (E_RNA)
where:
Base-Base interactions energy: -812.521
where: short stacking energy: -318.903
Base-Backbone interact. energy: -3.516
local terms energy: -390.942425
where:
bonds (distance) C4'-P energy: -68.939
bonds (distance) P-C4' energy: -82.248
flat angles C4'-P-C4' energy: -84.260
flat angles P-C4'-P energy: -44.643
tors. eta vs tors. theta energy: -110.853
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: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1141.289298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.289298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.395585 (E_RNA)
where:
Base-Base interactions energy: -754.526
where: short stacking energy: -302.972
Base-Backbone interact. energy: -0.880
local terms energy: -389.989315
where:
bonds (distance) C4'-P energy: -75.039
bonds (distance) P-C4' energy: -85.620
flat angles C4'-P-C4' energy: -80.142
flat angles P-C4'-P energy: -46.825
tors. eta vs tors. theta energy: -102.364
Dist. restrs. and SS energy: 4.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1026.350642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.350642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.661975 (E_RNA)
where:
Base-Base interactions energy: -673.992
where: short stacking energy: -280.432
Base-Backbone interact. energy: -2.054
local terms energy: -354.615630
where:
bonds (distance) C4'-P energy: -76.723
bonds (distance) P-C4' energy: -64.173
flat angles C4'-P-C4' energy: -71.570
flat angles P-C4'-P energy: -56.747
tors. eta vs tors. theta energy: -85.402
Dist. restrs. and SS energy: 4.311 (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: 8
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1006.498498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.498498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.127618 (E_RNA)
where:
Base-Base interactions energy: -674.562
where: short stacking energy: -274.468
Base-Backbone interact. energy: 5.781
local terms energy: -342.346722
where:
bonds (distance) C4'-P energy: -72.915
bonds (distance) P-C4' energy: -68.102
flat angles C4'-P-C4' energy: -72.792
flat angles P-C4'-P energy: -46.056
tors. eta vs tors. theta energy: -82.481
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: 9
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -916.200745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.200745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.328842 (E_RNA)
where:
Base-Base interactions energy: -596.105
where: short stacking energy: -227.804
Base-Backbone interact. energy: -0.297
local terms energy: -323.926958
where:
bonds (distance) C4'-P energy: -69.144
bonds (distance) P-C4' energy: -65.060
flat angles C4'-P-C4' energy: -66.372
flat angles P-C4'-P energy: -46.201
tors. eta vs tors. theta energy: -77.149
Dist. restrs. and SS energy: 4.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -810.838231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.838231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.193432 (E_RNA)
where:
Base-Base interactions energy: -508.100
where: short stacking energy: -220.843
Base-Backbone interact. energy: -2.250
local terms energy: -305.843995
where:
bonds (distance) C4'-P energy: -56.702
bonds (distance) P-C4' energy: -68.685
flat angles C4'-P-C4' energy: -63.400
flat angles P-C4'-P energy: -49.330
tors. eta vs tors. theta energy: -67.727
Dist. restrs. and SS energy: 5.355 (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: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -808.545763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.545763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.509974 (E_RNA)
where:
Base-Base interactions energy: -505.761
where: short stacking energy: -197.917
Base-Backbone interact. energy: 0.889
local terms energy: -308.637994
where:
bonds (distance) C4'-P energy: -68.040
bonds (distance) P-C4' energy: -68.608
flat angles C4'-P-C4' energy: -70.942
flat angles P-C4'-P energy: -38.178
tors. eta vs tors. theta energy: -62.869
Dist. restrs. and SS energy: 4.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -732.577687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.577687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.319320 (E_RNA)
where:
Base-Base interactions energy: -478.975
where: short stacking energy: -177.040
Base-Backbone interact. energy: -0.095
local terms energy: -267.250229
where:
bonds (distance) C4'-P energy: -61.446
bonds (distance) P-C4' energy: -67.111
flat angles C4'-P-C4' energy: -65.051
flat angles P-C4'-P energy: -33.736
tors. eta vs tors. theta energy: -39.906
Dist. restrs. and SS energy: 13.742 (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: 6
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1358.957317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.957317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.960071 (E_RNA)
where:
Base-Base interactions energy: -920.345
where: short stacking energy: -395.910
Base-Backbone interact. energy: 0.110
local terms energy: -442.724838
where:
bonds (distance) C4'-P energy: -78.465
bonds (distance) P-C4' energy: -78.713
flat angles C4'-P-C4' energy: -92.226
flat angles P-C4'-P energy: -54.746
tors. eta vs tors. theta energy: -138.575
Dist. restrs. and SS energy: 4.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1232.491887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.491887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.444634 (E_RNA)
where:
Base-Base interactions energy: -835.594
where: short stacking energy: -331.896
Base-Backbone interact. energy: -0.988
local terms energy: -400.863056
where:
bonds (distance) C4'-P energy: -67.364
bonds (distance) P-C4' energy: -65.862
flat angles C4'-P-C4' energy: -95.118
flat angles P-C4'-P energy: -60.844
tors. eta vs tors. theta energy: -111.676
Dist. restrs. and SS energy: 4.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1200.973282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.973282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.241417 (E_RNA)
where:
Base-Base interactions energy: -809.290
where: short stacking energy: -315.703
Base-Backbone interact. energy: -1.558
local terms energy: -395.393313
where:
bonds (distance) C4'-P energy: -68.840
bonds (distance) P-C4' energy: -77.557
flat angles C4'-P-C4' energy: -82.686
flat angles P-C4'-P energy: -57.678
tors. eta vs tors. theta energy: -108.633
Dist. restrs. and SS energy: 5.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1101.804164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.804164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.836000 (E_RNA)
where:
Base-Base interactions energy: -724.292
where: short stacking energy: -294.178
Base-Backbone interact. energy: 1.955
local terms energy: -383.499512
where:
bonds (distance) C4'-P energy: -75.636
bonds (distance) P-C4' energy: -79.395
flat angles C4'-P-C4' energy: -76.123
flat angles P-C4'-P energy: -56.521
tors. eta vs tors. theta energy: -95.826
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1003.914465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.914465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.002019 (E_RNA)
where:
Base-Base interactions energy: -653.152
where: short stacking energy: -247.838
Base-Backbone interact. energy: -0.707
local terms energy: -354.143717
where:
bonds (distance) C4'-P energy: -63.848
bonds (distance) P-C4' energy: -78.019
flat angles C4'-P-C4' energy: -78.806
flat angles P-C4'-P energy: -51.674
tors. eta vs tors. theta energy: -81.796
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1001.430700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.742953 (E_RNA)
where:
Base-Base interactions energy: -680.596
where: short stacking energy: -264.496
Base-Backbone interact. energy: -0.260
local terms energy: -325.886275
where:
bonds (distance) C4'-P energy: -60.191
bonds (distance) P-C4' energy: -67.333
flat angles C4'-P-C4' energy: -73.494
flat angles P-C4'-P energy: -40.390
tors. eta vs tors. theta energy: -84.478
Dist. restrs. and SS energy: 5.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -900.406643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.645870 (E_RNA)
where:
Base-Base interactions energy: -582.658
where: short stacking energy: -227.159
Base-Backbone interact. energy: -2.567
local terms energy: -319.420827
where:
bonds (distance) C4'-P energy: -64.389
bonds (distance) P-C4' energy: -65.426
flat angles C4'-P-C4' energy: -78.818
flat angles P-C4'-P energy: -43.980
tors. eta vs tors. theta energy: -66.807
Dist. restrs. and SS energy: 4.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -846.151081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.151081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.726875 (E_RNA)
where:
Base-Base interactions energy: -520.316
where: short stacking energy: -197.704
Base-Backbone interact. energy: 3.200
local terms energy: -332.611442
where:
bonds (distance) C4'-P energy: -85.521
bonds (distance) P-C4' energy: -70.614
flat angles C4'-P-C4' energy: -76.288
flat angles P-C4'-P energy: -40.996
tors. eta vs tors. theta energy: -59.193
Dist. restrs. and SS energy: 3.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -794.845902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.845902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.775659 (E_RNA)
where:
Base-Base interactions energy: -531.775
where: short stacking energy: -206.577
Base-Backbone interact. energy: 0.592
local terms energy: -268.592071
where:
bonds (distance) C4'-P energy: -59.143
bonds (distance) P-C4' energy: -56.963
flat angles C4'-P-C4' energy: -62.296
flat angles P-C4'-P energy: -40.741
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 4.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -678.477706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.477706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.699192 (E_RNA)
where:
Base-Base interactions energy: -434.042
where: short stacking energy: -178.805
Base-Backbone interact. energy: -0.620
local terms energy: -263.036328
where:
bonds (distance) C4'-P energy: -67.430
bonds (distance) P-C4' energy: -67.427
flat angles C4'-P-C4' energy: -57.270
flat angles P-C4'-P energy: -36.021
tors. eta vs tors. theta energy: -34.889
Dist. restrs. and SS energy: 19.221 (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: 6
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1339.758835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.758835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.118202 (E_RNA)
where:
Base-Base interactions energy: -907.070
where: short stacking energy: -400.658
Base-Backbone interact. energy: 1.972
local terms energy: -438.019433
where:
bonds (distance) C4'-P energy: -78.965
bonds (distance) P-C4' energy: -72.607
flat angles C4'-P-C4' energy: -96.581
flat angles P-C4'-P energy: -57.013
tors. eta vs tors. theta energy: -132.854
Dist. restrs. and SS energy: 3.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1239.612062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.612062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.034882 (E_RNA)
where:
Base-Base interactions energy: -830.464
where: short stacking energy: -328.707
Base-Backbone interact. energy: -1.323
local terms energy: -412.248388
where:
bonds (distance) C4'-P energy: -83.811
bonds (distance) P-C4' energy: -72.010
flat angles C4'-P-C4' energy: -93.338
flat angles P-C4'-P energy: -47.149
tors. eta vs tors. theta energy: -115.940
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1219.650528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.650528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.864814 (E_RNA)
where:
Base-Base interactions energy: -832.276
where: short stacking energy: -335.186
Base-Backbone interact. energy: -1.222
local terms energy: -390.366717
where:
bonds (distance) C4'-P energy: -67.969
bonds (distance) P-C4' energy: -80.641
flat angles C4'-P-C4' energy: -84.237
flat angles P-C4'-P energy: -50.771
tors. eta vs tors. theta energy: -106.749
Dist. restrs. and SS energy: 4.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1154.451113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.451113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.047932 (E_RNA)
where:
Base-Base interactions energy: -765.498
where: short stacking energy: -300.884
Base-Backbone interact. energy: -1.029
local terms energy: -391.521835
where:
bonds (distance) C4'-P energy: -79.591
bonds (distance) P-C4' energy: -69.411
flat angles C4'-P-C4' energy: -83.253
flat angles P-C4'-P energy: -51.219
tors. eta vs tors. theta energy: -108.048
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1005.308934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.308934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.529236 (E_RNA)
where:
Base-Base interactions energy: -660.240
where: short stacking energy: -265.721
Base-Backbone interact. energy: -2.266
local terms energy: -347.023525
where:
bonds (distance) C4'-P energy: -67.326
bonds (distance) P-C4' energy: -69.682
flat angles C4'-P-C4' energy: -80.564
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -82.298
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1012.679182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.679182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.887189 (E_RNA)
where:
Base-Base interactions energy: -672.342
where: short stacking energy: -249.094
Base-Backbone interact. energy: -1.086
local terms energy: -341.458886
where:
bonds (distance) C4'-P energy: -57.825
bonds (distance) P-C4' energy: -74.619
flat angles C4'-P-C4' energy: -78.516
flat angles P-C4'-P energy: -42.175
tors. eta vs tors. theta energy: -88.324
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: 7, replica: 9
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -876.479575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.479575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.014986 (E_RNA)
where:
Base-Base interactions energy: -568.822
where: short stacking energy: -220.788
Base-Backbone interact. energy: -0.745
local terms energy: -312.447631
where:
bonds (distance) C4'-P energy: -65.909
bonds (distance) P-C4' energy: -69.623
flat angles C4'-P-C4' energy: -72.450
flat angles P-C4'-P energy: -45.852
tors. eta vs tors. theta energy: -58.613
Dist. restrs. and SS energy: 5.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -861.380980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.380980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.664899 (E_RNA)
where:
Base-Base interactions energy: -570.342
where: short stacking energy: -223.196
Base-Backbone interact. energy: -0.977
local terms energy: -293.345791
where:
bonds (distance) C4'-P energy: -68.787
bonds (distance) P-C4' energy: -62.942
flat angles C4'-P-C4' energy: -52.436
flat angles P-C4'-P energy: -50.011
tors. eta vs tors. theta energy: -59.170
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: 9, replica: 10
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -772.351718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.351718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.592588 (E_RNA)
where:
Base-Base interactions energy: -506.324
where: short stacking energy: -202.925
Base-Backbone interact. energy: 2.837
local terms energy: -273.105572
where:
bonds (distance) C4'-P energy: -72.822
bonds (distance) P-C4' energy: -54.130
flat angles C4'-P-C4' energy: -62.169
flat angles P-C4'-P energy: -31.903
tors. eta vs tors. theta energy: -52.081
Dist. restrs. and SS energy: 4.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -724.047807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.047807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.072541 (E_RNA)
where:
Base-Base interactions energy: -465.945
where: short stacking energy: -192.811
Base-Backbone interact. energy: 1.475
local terms energy: -269.603094
where:
bonds (distance) C4'-P energy: -52.847
bonds (distance) P-C4' energy: -68.470
flat angles C4'-P-C4' energy: -48.799
flat angles P-C4'-P energy: -43.276
tors. eta vs tors. theta energy: -56.211
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: 1, replica: 6
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1337.475658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.475658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.015985 (E_RNA)
where:
Base-Base interactions energy: -885.871
where: short stacking energy: -384.942
Base-Backbone interact. energy: -0.179
local terms energy: -454.965770
where:
bonds (distance) C4'-P energy: -77.213
bonds (distance) P-C4' energy: -78.273
flat angles C4'-P-C4' energy: -95.258
flat angles P-C4'-P energy: -67.050
tors. eta vs tors. theta energy: -137.171
Dist. restrs. and SS energy: 3.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1246.627408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.627408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.325938 (E_RNA)
where:
Base-Base interactions energy: -853.688
where: short stacking energy: -354.007
Base-Backbone interact. energy: -1.294
local terms energy: -395.344479
where:
bonds (distance) C4'-P energy: -72.328
bonds (distance) P-C4' energy: -63.598
flat angles C4'-P-C4' energy: -93.490
flat angles P-C4'-P energy: -50.344
tors. eta vs tors. theta energy: -115.585
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: 3, replica: 4
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1223.669302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.669302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.178486 (E_RNA)
where:
Base-Base interactions energy: -819.716
where: short stacking energy: -331.803
Base-Backbone interact. energy: 1.358
local terms energy: -409.819689
where:
bonds (distance) C4'-P energy: -72.345
bonds (distance) P-C4' energy: -89.032
flat angles C4'-P-C4' energy: -88.931
flat angles P-C4'-P energy: -50.730
tors. eta vs tors. theta energy: -108.782
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: 4, replica: 2
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1154.341055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.341055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.977926 (E_RNA)
where:
Base-Base interactions energy: -787.966
where: short stacking energy: -323.275
Base-Backbone interact. energy: -0.549
local terms energy: -371.462669
where:
bonds (distance) C4'-P energy: -52.878
bonds (distance) P-C4' energy: -73.957
flat angles C4'-P-C4' energy: -87.343
flat angles P-C4'-P energy: -53.384
tors. eta vs tors. theta energy: -103.902
Dist. restrs. and SS energy: 5.637 (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: 8
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1015.536060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.536060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.247235 (E_RNA)
where:
Base-Base interactions energy: -663.282
where: short stacking energy: -275.944
Base-Backbone interact. energy: -1.199
local terms energy: -355.765848
where:
bonds (distance) C4'-P energy: -73.398
bonds (distance) P-C4' energy: -75.073
flat angles C4'-P-C4' energy: -76.104
flat angles P-C4'-P energy: -43.748
tors. eta vs tors. theta energy: -87.443
Dist. restrs. and SS energy: 4.711 (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: 5
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -967.364661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.364661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.659434 (E_RNA)
where:
Base-Base interactions energy: -632.965
where: short stacking energy: -267.113
Base-Backbone interact. energy: -0.521
local terms energy: -339.173532
where:
bonds (distance) C4'-P energy: -75.927
bonds (distance) P-C4' energy: -75.961
flat angles C4'-P-C4' energy: -76.424
flat angles P-C4'-P energy: -35.601
tors. eta vs tors. theta energy: -75.261
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: 7, replica: 1
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -917.397403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.397403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.182902 (E_RNA)
where:
Base-Base interactions energy: -596.031
where: short stacking energy: -249.954
Base-Backbone interact. energy: -0.753
local terms energy: -324.399013
where:
bonds (distance) C4'-P energy: -75.499
bonds (distance) P-C4' energy: -63.290
flat angles C4'-P-C4' energy: -73.853
flat angles P-C4'-P energy: -41.687
tors. eta vs tors. theta energy: -70.070
Dist. restrs. and SS energy: 3.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -867.732981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.732981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.546120 (E_RNA)
where:
Base-Base interactions energy: -550.008
where: short stacking energy: -231.644
Base-Backbone interact. energy: -2.116
local terms energy: -319.422444
where:
bonds (distance) C4'-P energy: -62.368
bonds (distance) P-C4' energy: -71.791
flat angles C4'-P-C4' energy: -74.946
flat angles P-C4'-P energy: -40.931
tors. eta vs tors. theta energy: -69.387
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -808.826079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.826079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.368611 (E_RNA)
where:
Base-Base interactions energy: -514.803
where: short stacking energy: -216.564
Base-Backbone interact. energy: -2.063
local terms energy: -297.502101
where:
bonds (distance) C4'-P energy: -38.692
bonds (distance) P-C4' energy: -69.821
flat angles C4'-P-C4' energy: -75.538
flat angles P-C4'-P energy: -50.371
tors. eta vs tors. theta energy: -63.080
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: 10, replica: 7
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -685.823854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.823854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.996190 (E_RNA)
where:
Base-Base interactions energy: -407.295
where: short stacking energy: -170.272
Base-Backbone interact. energy: 2.146
local terms energy: -287.847153
where:
bonds (distance) C4'-P energy: -62.172
bonds (distance) P-C4' energy: -62.823
flat angles C4'-P-C4' energy: -68.399
flat angles P-C4'-P energy: -41.277
tors. eta vs tors. theta energy: -53.176
Dist. restrs. and SS energy: 7.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1317.829245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.829245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.091807 (E_RNA)
where:
Base-Base interactions energy: -881.752
where: short stacking energy: -379.129
Base-Backbone interact. energy: -1.634
local terms energy: -437.706116
where:
bonds (distance) C4'-P energy: -82.510
bonds (distance) P-C4' energy: -79.012
flat angles C4'-P-C4' energy: -90.603
flat angles P-C4'-P energy: -52.151
tors. eta vs tors. theta energy: -133.431
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: 2, replica: 3
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1236.419460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.419460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.951626 (E_RNA)
where:
Base-Base interactions energy: -829.141
where: short stacking energy: -320.150
Base-Backbone interact. energy: -1.423
local terms energy: -409.387393
where:
bonds (distance) C4'-P energy: -70.349
bonds (distance) P-C4' energy: -89.064
flat angles C4'-P-C4' energy: -86.311
flat angles P-C4'-P energy: -59.734
tors. eta vs tors. theta energy: -103.929
Dist. restrs. and SS energy: 3.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1199.117406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.117406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.885316 (E_RNA)
where:
Base-Base interactions energy: -802.865
where: short stacking energy: -342.250
Base-Backbone interact. energy: -1.082
local terms energy: -399.938761
where:
bonds (distance) C4'-P energy: -72.026
bonds (distance) P-C4' energy: -78.190
flat angles C4'-P-C4' energy: -85.891
flat angles P-C4'-P energy: -47.885
tors. eta vs tors. theta energy: -115.947
Dist. restrs. and SS energy: 4.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1126.866883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.866883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.778281 (E_RNA)
where:
Base-Base interactions energy: -774.353
where: short stacking energy: -324.574
Base-Backbone interact. energy: -0.203
local terms energy: -360.222376
where:
bonds (distance) C4'-P energy: -63.657
bonds (distance) P-C4' energy: -62.583
flat angles C4'-P-C4' energy: -81.412
flat angles P-C4'-P energy: -49.162
tors. eta vs tors. theta energy: -103.409
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: 5, replica: 8
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1029.942808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.942808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.403095 (E_RNA)
where:
Base-Base interactions energy: -686.324
where: short stacking energy: -264.224
Base-Backbone interact. energy: -3.395
local terms energy: -345.684492
where:
bonds (distance) C4'-P energy: -64.818
bonds (distance) P-C4' energy: -82.097
flat angles C4'-P-C4' energy: -67.642
flat angles P-C4'-P energy: -46.963
tors. eta vs tors. theta energy: -84.164
Dist. restrs. and SS energy: 5.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -961.660791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.660791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.051931 (E_RNA)
where:
Base-Base interactions energy: -623.088
where: short stacking energy: -244.417
Base-Backbone interact. energy: -1.238
local terms energy: -341.725722
where:
bonds (distance) C4'-P energy: -67.013
bonds (distance) P-C4' energy: -71.197
flat angles C4'-P-C4' energy: -78.138
flat angles P-C4'-P energy: -47.630
tors. eta vs tors. theta energy: -77.747
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: 7, replica: 1
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -883.251421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.251421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.020362 (E_RNA)
where:
Base-Base interactions energy: -566.499
where: short stacking energy: -221.754
Base-Backbone interact. energy: -1.488
local terms energy: -320.033294
where:
bonds (distance) C4'-P energy: -65.587
bonds (distance) P-C4' energy: -68.348
flat angles C4'-P-C4' energy: -78.016
flat angles P-C4'-P energy: -39.337
tors. eta vs tors. theta energy: -68.745
Dist. restrs. and SS energy: 4.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -861.198922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.559339 (E_RNA)
where:
Base-Base interactions energy: -542.279
where: short stacking energy: -222.683
Base-Backbone interact. energy: -2.411
local terms energy: -321.869200
where:
bonds (distance) C4'-P energy: -66.459
bonds (distance) P-C4' energy: -74.308
flat angles C4'-P-C4' energy: -73.717
flat angles P-C4'-P energy: -48.653
tors. eta vs tors. theta energy: -58.733
Dist. restrs. and SS energy: 5.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -772.996754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.996754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.095568 (E_RNA)
where:
Base-Base interactions energy: -504.208
where: short stacking energy: -201.059
Base-Backbone interact. energy: -1.745
local terms energy: -273.142633
where:
bonds (distance) C4'-P energy: -55.204
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -73.509
flat angles P-C4'-P energy: -35.594
tors. eta vs tors. theta energy: -55.377
Dist. restrs. and SS energy: 6.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -742.481485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.481485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.211291 (E_RNA)
where:
Base-Base interactions energy: -442.170
where: short stacking energy: -165.129
Base-Backbone interact. energy: -1.878
local terms energy: -301.163731
where:
bonds (distance) C4'-P energy: -67.958
bonds (distance) P-C4' energy: -71.262
flat angles C4'-P-C4' energy: -57.772
flat angles P-C4'-P energy: -45.000
tors. eta vs tors. theta energy: -59.171
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: 1, replica: 6
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1319.999323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.999323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.272005 (E_RNA)
where:
Base-Base interactions energy: -902.459
where: short stacking energy: -380.926
Base-Backbone interact. energy: -0.467
local terms energy: -421.345776
where:
bonds (distance) C4'-P energy: -77.422
bonds (distance) P-C4' energy: -75.827
flat angles C4'-P-C4' energy: -88.079
flat angles P-C4'-P energy: -55.385
tors. eta vs tors. theta energy: -124.631
Dist. restrs. and SS energy: 4.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1252.457253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.457253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.056811 (E_RNA)
where:
Base-Base interactions energy: -837.815
where: short stacking energy: -334.275
Base-Backbone interact. energy: -1.266
local terms energy: -416.975495
where:
bonds (distance) C4'-P energy: -79.531
bonds (distance) P-C4' energy: -79.154
flat angles C4'-P-C4' energy: -83.736
flat angles P-C4'-P energy: -64.023
tors. eta vs tors. theta energy: -110.532
Dist. restrs. and SS energy: 3.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1205.977175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.977175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.868831 (E_RNA)
where:
Base-Base interactions energy: -812.675
where: short stacking energy: -316.374
Base-Backbone interact. energy: -0.022
local terms energy: -400.171811
where:
bonds (distance) C4'-P energy: -71.320
bonds (distance) P-C4' energy: -81.951
flat angles C4'-P-C4' energy: -82.314
flat angles P-C4'-P energy: -50.553
tors. eta vs tors. theta energy: -114.034
Dist. restrs. and SS energy: 6.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1147.677927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.677927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.532166 (E_RNA)
where:
Base-Base interactions energy: -761.737
where: short stacking energy: -301.152
Base-Backbone interact. energy: -0.287
local terms energy: -393.507324
where:
bonds (distance) C4'-P energy: -69.392
bonds (distance) P-C4' energy: -82.018
flat angles C4'-P-C4' energy: -84.647
flat angles P-C4'-P energy: -49.185
tors. eta vs tors. theta energy: -108.265
Dist. restrs. and SS energy: 7.854 (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: 8
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1036.238016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.238016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.693021 (E_RNA)
where:
Base-Base interactions energy: -697.723
where: short stacking energy: -261.555
Base-Backbone interact. energy: -2.457
local terms energy: -340.513403
where:
bonds (distance) C4'-P energy: -75.824
bonds (distance) P-C4' energy: -55.864
flat angles C4'-P-C4' energy: -73.511
flat angles P-C4'-P energy: -48.289
tors. eta vs tors. theta energy: -87.025
Dist. restrs. and SS energy: 4.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -999.258139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.258139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.187172 (E_RNA)
where:
Base-Base interactions energy: -634.893
where: short stacking energy: -235.600
Base-Backbone interact. energy: -0.873
local terms energy: -368.420553
where:
bonds (distance) C4'-P energy: -70.731
bonds (distance) P-C4' energy: -77.177
flat angles C4'-P-C4' energy: -83.924
flat angles P-C4'-P energy: -57.865
tors. eta vs tors. theta energy: -78.723
Dist. restrs. and SS energy: 4.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -902.547710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.547710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.893150 (E_RNA)
where:
Base-Base interactions energy: -586.623
where: short stacking energy: -240.358
Base-Backbone interact. energy: -0.666
local terms energy: -319.603883
where:
bonds (distance) C4'-P energy: -68.470
bonds (distance) P-C4' energy: -56.391
flat angles C4'-P-C4' energy: -74.323
flat angles P-C4'-P energy: -42.697
tors. eta vs tors. theta energy: -77.723
Dist. restrs. and SS energy: 4.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -809.086157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.086157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.765203 (E_RNA)
where:
Base-Base interactions energy: -510.909
where: short stacking energy: -203.782
Base-Backbone interact. energy: -2.242
local terms energy: -296.614329
where:
bonds (distance) C4'-P energy: -68.848
bonds (distance) P-C4' energy: -43.343
flat angles C4'-P-C4' energy: -75.856
flat angles P-C4'-P energy: -47.344
tors. eta vs tors. theta energy: -61.223
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: 9, replica: 9
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -779.251574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.251574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.474007 (E_RNA)
where:
Base-Base interactions energy: -509.580
where: short stacking energy: -219.070
Base-Backbone interact. energy: -0.226
local terms energy: -275.668162
where:
bonds (distance) C4'-P energy: -70.423
bonds (distance) P-C4' energy: -63.517
flat angles C4'-P-C4' energy: -64.071
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -52.067
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: 10, replica: 7
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -734.337845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.337845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.820648 (E_RNA)
where:
Base-Base interactions energy: -465.766
where: short stacking energy: -187.751
Base-Backbone interact. energy: 0.759
local terms energy: -283.813663
where:
bonds (distance) C4'-P energy: -54.824
bonds (distance) P-C4' energy: -51.313
flat angles C4'-P-C4' energy: -75.713
flat angles P-C4'-P energy: -47.440
tors. eta vs tors. theta energy: -54.525
Dist. restrs. and SS energy: 14.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1327.982156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.982156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.889169 (E_RNA)
where:
Base-Base interactions energy: -894.978
where: short stacking energy: -381.519
Base-Backbone interact. energy: 1.628
local terms energy: -439.539487
where:
bonds (distance) C4'-P energy: -72.223
bonds (distance) P-C4' energy: -81.853
flat angles C4'-P-C4' energy: -95.081
flat angles P-C4'-P energy: -58.424
tors. eta vs tors. theta energy: -131.958
Dist. restrs. and SS energy: 4.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1242.657533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.657533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.116925 (E_RNA)
where:
Base-Base interactions energy: -829.415
where: short stacking energy: -343.675
Base-Backbone interact. energy: -1.550
local terms energy: -416.151723
where:
bonds (distance) C4'-P energy: -80.758
bonds (distance) P-C4' energy: -74.297
flat angles C4'-P-C4' energy: -86.463
flat angles P-C4'-P energy: -57.325
tors. eta vs tors. theta energy: -117.309
Dist. restrs. and SS energy: 4.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1212.513097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.513097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.494236 (E_RNA)
where:
Base-Base interactions energy: -812.172
where: short stacking energy: -302.082
Base-Backbone interact. energy: -1.210
local terms energy: -403.112249
where:
bonds (distance) C4'-P energy: -79.807
bonds (distance) P-C4' energy: -77.392
flat angles C4'-P-C4' energy: -90.059
flat angles P-C4'-P energy: -49.269
tors. eta vs tors. theta energy: -106.585
Dist. restrs. and SS energy: 3.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1152.727532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.727532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.314169 (E_RNA)
where:
Base-Base interactions energy: -784.019
where: short stacking energy: -308.349
Base-Backbone interact. energy: -0.757
local terms energy: -373.537740
where:
bonds (distance) C4'-P energy: -66.727
bonds (distance) P-C4' energy: -70.301
flat angles C4'-P-C4' energy: -83.864
flat angles P-C4'-P energy: -45.966
tors. eta vs tors. theta energy: -106.680
Dist. restrs. and SS energy: 5.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1031.875518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.875518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.536796 (E_RNA)
where:
Base-Base interactions energy: -663.439
where: short stacking energy: -279.319
Base-Backbone interact. energy: -1.200
local terms energy: -371.897919
where:
bonds (distance) C4'-P energy: -65.499
bonds (distance) P-C4' energy: -74.146
flat angles C4'-P-C4' energy: -84.537
flat angles P-C4'-P energy: -58.344
tors. eta vs tors. theta energy: -89.371
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: 6, replica: 5
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -997.117478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.117478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.479007 (E_RNA)
where:
Base-Base interactions energy: -661.745
where: short stacking energy: -257.484
Base-Backbone interact. energy: -0.017
local terms energy: -338.717547
where:
bonds (distance) C4'-P energy: -69.460
bonds (distance) P-C4' energy: -63.195
flat angles C4'-P-C4' energy: -79.509
flat angles P-C4'-P energy: -41.619
tors. eta vs tors. theta energy: -84.934
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -904.382213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.382213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.598047 (E_RNA)
where:
Base-Base interactions energy: -589.056
where: short stacking energy: -247.782
Base-Backbone interact. energy: -0.310
local terms energy: -320.232859
where:
bonds (distance) C4'-P energy: -68.089
bonds (distance) P-C4' energy: -62.542
flat angles C4'-P-C4' energy: -67.912
flat angles P-C4'-P energy: -49.667
tors. eta vs tors. theta energy: -72.023
Dist. restrs. and SS energy: 5.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -786.075983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.075983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.058718 (E_RNA)
where:
Base-Base interactions energy: -480.983
where: short stacking energy: -195.338
Base-Backbone interact. energy: -1.737
local terms energy: -305.338745
where:
bonds (distance) C4'-P energy: -68.593
bonds (distance) P-C4' energy: -60.091
flat angles C4'-P-C4' energy: -79.399
flat angles P-C4'-P energy: -46.567
tors. eta vs tors. theta energy: -50.689
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -764.645119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.645119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.412863 (E_RNA)
where:
Base-Base interactions energy: -510.415
where: short stacking energy: -197.038
Base-Backbone interact. energy: -0.826
local terms energy: -257.171615
where:
bonds (distance) C4'-P energy: -39.947
bonds (distance) P-C4' energy: -69.033
flat angles C4'-P-C4' energy: -60.689
flat angles P-C4'-P energy: -36.419
tors. eta vs tors. theta energy: -51.083
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -703.655023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.655023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.918266 (E_RNA)
where:
Base-Base interactions energy: -446.692
where: short stacking energy: -176.575
Base-Backbone interact. energy: 3.803
local terms energy: -274.029108
where:
bonds (distance) C4'-P energy: -61.986
bonds (distance) P-C4' energy: -54.543
flat angles C4'-P-C4' energy: -66.916
flat angles P-C4'-P energy: -41.292
tors. eta vs tors. theta energy: -49.292
Dist. restrs. and SS energy: 13.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1326.224565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.224565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.441120 (E_RNA)
where:
Base-Base interactions energy: -901.453
where: short stacking energy: -371.944
Base-Backbone interact. energy: 1.256
local terms energy: -430.244732
where:
bonds (distance) C4'-P energy: -78.559
bonds (distance) P-C4' energy: -74.332
flat angles C4'-P-C4' energy: -89.058
flat angles P-C4'-P energy: -54.842
tors. eta vs tors. theta energy: -133.453
Dist. restrs. and SS energy: 4.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1254.605558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.605558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.524732 (E_RNA)
where:
Base-Base interactions energy: -851.983
where: short stacking energy: -357.285
Base-Backbone interact. energy: -1.147
local terms energy: -406.394500
where:
bonds (distance) C4'-P energy: -75.399
bonds (distance) P-C4' energy: -75.341
flat angles C4'-P-C4' energy: -87.663
flat angles P-C4'-P energy: -49.719
tors. eta vs tors. theta energy: -118.273
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1215.086038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.086038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.433065 (E_RNA)
where:
Base-Base interactions energy: -837.330
where: short stacking energy: -329.830
Base-Backbone interact. energy: -0.391
local terms energy: -382.711839
where:
bonds (distance) C4'-P energy: -67.527
bonds (distance) P-C4' energy: -62.720
flat angles C4'-P-C4' energy: -92.360
flat angles P-C4'-P energy: -54.437
tors. eta vs tors. theta energy: -105.668
Dist. restrs. and SS energy: 5.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1144.563627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.563627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.981767 (E_RNA)
where:
Base-Base interactions energy: -762.873
where: short stacking energy: -308.732
Base-Backbone interact. energy: -1.566
local terms energy: -387.541982
where:
bonds (distance) C4'-P energy: -67.878
bonds (distance) P-C4' energy: -70.205
flat angles C4'-P-C4' energy: -86.043
flat angles P-C4'-P energy: -57.652
tors. eta vs tors. theta energy: -105.764
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: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1077.587511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.587511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.328883 (E_RNA)
where:
Base-Base interactions energy: -707.732
where: short stacking energy: -266.367
Base-Backbone interact. energy: 1.025
local terms energy: -375.621932
where:
bonds (distance) C4'-P energy: -67.418
bonds (distance) P-C4' energy: -77.867
flat angles C4'-P-C4' energy: -81.975
flat angles P-C4'-P energy: -56.535
tors. eta vs tors. theta energy: -91.827
Dist. restrs. and SS energy: 4.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -986.046957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.757149 (E_RNA)
where:
Base-Base interactions energy: -671.295
where: short stacking energy: -256.924
Base-Backbone interact. energy: 4.601
local terms energy: -324.062855
where:
bonds (distance) C4'-P energy: -63.540
bonds (distance) P-C4' energy: -56.829
flat angles C4'-P-C4' energy: -83.140
flat angles P-C4'-P energy: -43.804
tors. eta vs tors. theta energy: -76.749
Dist. restrs. and SS energy: 4.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -881.112539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.112539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.900342 (E_RNA)
where:
Base-Base interactions energy: -555.352
where: short stacking energy: -230.236
Base-Backbone interact. energy: -1.356
local terms energy: -330.192005
where:
bonds (distance) C4'-P energy: -71.308
bonds (distance) P-C4' energy: -63.887
flat angles C4'-P-C4' energy: -83.919
flat angles P-C4'-P energy: -49.632
tors. eta vs tors. theta energy: -61.445
Dist. restrs. and SS energy: 5.788 (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: 10
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -788.854649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.854649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.385627 (E_RNA)
where:
Base-Base interactions energy: -482.726
where: short stacking energy: -197.310
Base-Backbone interact. energy: -1.330
local terms energy: -306.329423
where:
bonds (distance) C4'-P energy: -64.948
bonds (distance) P-C4' energy: -75.271
flat angles C4'-P-C4' energy: -67.314
flat angles P-C4'-P energy: -44.472
tors. eta vs tors. theta energy: -54.325
Dist. restrs. and SS energy: 1.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -730.385458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.385458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.289632 (E_RNA)
where:
Base-Base interactions energy: -456.247
where: short stacking energy: -185.731
Base-Backbone interact. energy: 4.596
local terms energy: -284.638453
where:
bonds (distance) C4'-P energy: -53.094
bonds (distance) P-C4' energy: -66.997
flat angles C4'-P-C4' energy: -61.298
flat angles P-C4'-P energy: -46.596
tors. eta vs tors. theta energy: -56.653
Dist. restrs. and SS energy: 5.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -738.236902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.236902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.720987 (E_RNA)
where:
Base-Base interactions energy: -449.254
where: short stacking energy: -169.516
Base-Backbone interact. energy: -2.053
local terms energy: -290.413355
where:
bonds (distance) C4'-P energy: -62.981
bonds (distance) P-C4' energy: -71.540
flat angles C4'-P-C4' energy: -65.865
flat angles P-C4'-P energy: -50.265
tors. eta vs tors. theta energy: -39.762
Dist. restrs. and SS energy: 3.484 (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: 6
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1334.201182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.201182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.650454 (E_RNA)
where:
Base-Base interactions energy: -895.738
where: short stacking energy: -366.549
Base-Backbone interact. energy: -0.483
local terms energy: -442.429756
where:
bonds (distance) C4'-P energy: -78.215
bonds (distance) P-C4' energy: -83.372
flat angles C4'-P-C4' energy: -81.447
flat angles P-C4'-P energy: -65.286
tors. eta vs tors. theta energy: -134.110
Dist. restrs. and SS energy: 4.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1236.229533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.229533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.696910 (E_RNA)
where:
Base-Base interactions energy: -838.471
where: short stacking energy: -313.280
Base-Backbone interact. energy: 0.209
local terms energy: -401.435274
where:
bonds (distance) C4'-P energy: -71.280
bonds (distance) P-C4' energy: -82.259
flat angles C4'-P-C4' energy: -83.304
flat angles P-C4'-P energy: -59.404
tors. eta vs tors. theta energy: -105.188
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: 4
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1247.382300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.382300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.874906 (E_RNA)
where:
Base-Base interactions energy: -843.893
where: short stacking energy: -350.777
Base-Backbone interact. energy: 0.934
local terms energy: -408.916006
where:
bonds (distance) C4'-P energy: -71.924
bonds (distance) P-C4' energy: -68.994
flat angles C4'-P-C4' energy: -82.604
flat angles P-C4'-P energy: -63.817
tors. eta vs tors. theta energy: -121.578
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: 4, replica: 2
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1159.249276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.249276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.505311 (E_RNA)
where:
Base-Base interactions energy: -773.611
where: short stacking energy: -319.801
Base-Backbone interact. energy: -0.512
local terms energy: -389.382363
where:
bonds (distance) C4'-P energy: -73.934
bonds (distance) P-C4' energy: -76.990
flat angles C4'-P-C4' energy: -79.839
flat angles P-C4'-P energy: -53.429
tors. eta vs tors. theta energy: -105.189
Dist. restrs. and SS energy: 4.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1057.732154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.732154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.258454 (E_RNA)
where:
Base-Base interactions energy: -694.103
where: short stacking energy: -266.736
Base-Backbone interact. energy: -1.432
local terms energy: -366.722512
where:
bonds (distance) C4'-P energy: -79.269
bonds (distance) P-C4' energy: -69.266
flat angles C4'-P-C4' energy: -85.211
flat angles P-C4'-P energy: -49.197
tors. eta vs tors. theta energy: -83.780
Dist. restrs. and SS energy: 4.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -980.671680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.671680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.848975 (E_RNA)
where:
Base-Base interactions energy: -644.139
where: short stacking energy: -224.112
Base-Backbone interact. energy: 2.326
local terms energy: -343.035437
where:
bonds (distance) C4'-P energy: -72.387
bonds (distance) P-C4' energy: -73.758
flat angles C4'-P-C4' energy: -75.233
flat angles P-C4'-P energy: -51.074
tors. eta vs tors. theta energy: -70.583
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: 7, replica: 1
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -864.002054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.002054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.186707 (E_RNA)
where:
Base-Base interactions energy: -558.817
where: short stacking energy: -240.175
Base-Backbone interact. energy: -1.664
local terms energy: -308.705355
where:
bonds (distance) C4'-P energy: -63.394
bonds (distance) P-C4' energy: -73.704
flat angles C4'-P-C4' energy: -66.101
flat angles P-C4'-P energy: -44.164
tors. eta vs tors. theta energy: -61.344
Dist. restrs. and SS energy: 5.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -815.260397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.260397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.494370 (E_RNA)
where:
Base-Base interactions energy: -512.497
where: short stacking energy: -200.044
Base-Backbone interact. energy: -1.785
local terms energy: -304.211884
where:
bonds (distance) C4'-P energy: -76.857
bonds (distance) P-C4' energy: -72.930
flat angles C4'-P-C4' energy: -55.233
flat angles P-C4'-P energy: -41.817
tors. eta vs tors. theta energy: -57.375
Dist. restrs. and SS energy: 3.234 (S_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: 395
Temperature: 1.300000
Total energy: -711.509041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.509041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.817757 (E_RNA)
where:
Base-Base interactions energy: -462.363
where: short stacking energy: -198.898
Base-Backbone interact. energy: 7.075
local terms energy: -274.530202
where:
bonds (distance) C4'-P energy: -54.720
bonds (distance) P-C4' energy: -69.839
flat angles C4'-P-C4' energy: -64.276
flat angles P-C4'-P energy: -38.362
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 18.309 (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: 9
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -779.542500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.542500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.117288 (E_RNA)
where:
Base-Base interactions energy: -494.887
where: short stacking energy: -205.254
Base-Backbone interact. energy: 0.567
local terms energy: -288.797724
where:
bonds (distance) C4'-P energy: -58.061
bonds (distance) P-C4' energy: -71.171
flat angles C4'-P-C4' energy: -60.139
flat angles P-C4'-P energy: -42.925
tors. eta vs tors. theta energy: -56.501
Dist. restrs. and SS energy: 3.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1318.451628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.451628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.044863 (E_RNA)
where:
Base-Base interactions energy: -894.104
where: short stacking energy: -379.931
Base-Backbone interact. energy: 0.749
local terms energy: -429.689106
where:
bonds (distance) C4'-P energy: -77.020
bonds (distance) P-C4' energy: -75.346
flat angles C4'-P-C4' energy: -99.701
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -129.532
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: 2, replica: 3
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1239.524992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.524992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.209620 (E_RNA)
where:
Base-Base interactions energy: -847.332
where: short stacking energy: -331.953
Base-Backbone interact. energy: -1.993
local terms energy: -393.884122
where:
bonds (distance) C4'-P energy: -75.733
bonds (distance) P-C4' energy: -75.862
flat angles C4'-P-C4' energy: -80.258
flat angles P-C4'-P energy: -46.777
tors. eta vs tors. theta energy: -115.254
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1245.104024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.104024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.331855 (E_RNA)
where:
Base-Base interactions energy: -829.599
where: short stacking energy: -351.388
Base-Backbone interact. energy: -0.925
local terms energy: -418.807465
where:
bonds (distance) C4'-P energy: -72.143
bonds (distance) P-C4' energy: -74.369
flat angles C4'-P-C4' energy: -92.045
flat angles P-C4'-P energy: -53.518
tors. eta vs tors. theta energy: -126.732
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1162.063256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.063256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.466504 (E_RNA)
where:
Base-Base interactions energy: -775.764
where: short stacking energy: -321.741
Base-Backbone interact. energy: -0.683
local terms energy: -390.019217
where:
bonds (distance) C4'-P energy: -71.944
bonds (distance) P-C4' energy: -70.990
flat angles C4'-P-C4' energy: -77.123
flat angles P-C4'-P energy: -64.724
tors. eta vs tors. theta energy: -105.238
Dist. restrs. and SS energy: 4.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1020.030749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.030749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.606997 (E_RNA)
where:
Base-Base interactions energy: -671.820
where: short stacking energy: -272.409
Base-Backbone interact. energy: -1.097
local terms energy: -351.690130
where:
bonds (distance) C4'-P energy: -73.637
bonds (distance) P-C4' energy: -70.752
flat angles C4'-P-C4' energy: -70.506
flat angles P-C4'-P energy: -49.276
tors. eta vs tors. theta energy: -87.519
Dist. restrs. and SS energy: 4.576 (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: 8
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -972.651889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.651889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.855659 (E_RNA)
where:
Base-Base interactions energy: -643.237
where: short stacking energy: -245.342
Base-Backbone interact. energy: 0.560
local terms energy: -340.178774
where:
bonds (distance) C4'-P energy: -62.515
bonds (distance) P-C4' energy: -63.476
flat angles C4'-P-C4' energy: -75.961
flat angles P-C4'-P energy: -56.876
tors. eta vs tors. theta energy: -81.351
Dist. restrs. and SS energy: 10.204 (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: 1
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -860.780204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.780204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.116421 (E_RNA)
where:
Base-Base interactions energy: -566.163
where: short stacking energy: -241.262
Base-Backbone interact. energy: 3.171
local terms energy: -302.123686
where:
bonds (distance) C4'-P energy: -69.072
bonds (distance) P-C4' energy: -52.539
flat angles C4'-P-C4' energy: -62.598
flat angles P-C4'-P energy: -56.511
tors. eta vs tors. theta energy: -61.405
Dist. restrs. and SS energy: 4.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -800.785909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.785909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.924599 (E_RNA)
where:
Base-Base interactions energy: -504.645
where: short stacking energy: -199.334
Base-Backbone interact. energy: -1.605
local terms energy: -299.674672
where:
bonds (distance) C4'-P energy: -68.606
bonds (distance) P-C4' energy: -78.562
flat angles C4'-P-C4' energy: -64.618
flat angles P-C4'-P energy: -40.197
tors. eta vs tors. theta energy: -47.691
Dist. restrs. and SS energy: 5.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -809.651086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.651086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.686138 (E_RNA)
where:
Base-Base interactions energy: -516.715
where: short stacking energy: -214.110
Base-Backbone interact. energy: 1.332
local terms energy: -302.302851
where:
bonds (distance) C4'-P energy: -54.533
bonds (distance) P-C4' energy: -76.847
flat angles C4'-P-C4' energy: -68.476
flat angles P-C4'-P energy: -38.171
tors. eta vs tors. theta energy: -64.276
Dist. restrs. and SS energy: 8.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -706.305059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.305059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.973530 (E_RNA)
where:
Base-Base interactions energy: -473.445
where: short stacking energy: -197.331
Base-Backbone interact. energy: 0.508
local terms energy: -245.036303
where:
bonds (distance) C4'-P energy: -56.108
bonds (distance) P-C4' energy: -59.348
flat angles C4'-P-C4' energy: -58.266
flat angles P-C4'-P energy: -29.757
tors. eta vs tors. theta energy: -41.556
Dist. restrs. and SS energy: 11.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1333.546375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.546375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.969831 (E_RNA)
where:
Base-Base interactions energy: -900.140
where: short stacking energy: -386.742
Base-Backbone interact. energy: -0.077
local terms energy: -436.752678
where:
bonds (distance) C4'-P energy: -77.399
bonds (distance) P-C4' energy: -72.417
flat angles C4'-P-C4' energy: -90.580
flat angles P-C4'-P energy: -62.624
tors. eta vs tors. theta energy: -133.732
Dist. restrs. and SS energy: 3.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1264.054117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.054117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.552782 (E_RNA)
where:
Base-Base interactions energy: -864.087
where: short stacking energy: -373.541
Base-Backbone interact. energy: -1.172
local terms energy: -403.293699
where:
bonds (distance) C4'-P energy: -57.940
bonds (distance) P-C4' energy: -79.312
flat angles C4'-P-C4' energy: -85.362
flat angles P-C4'-P energy: -51.766
tors. eta vs tors. theta energy: -128.914
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1226.512164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.512164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.972873 (E_RNA)
where:
Base-Base interactions energy: -826.666
where: short stacking energy: -318.745
Base-Backbone interact. energy: -2.157
local terms energy: -402.150037
where:
bonds (distance) C4'-P energy: -75.535
bonds (distance) P-C4' energy: -76.469
flat angles C4'-P-C4' energy: -82.202
flat angles P-C4'-P energy: -64.192
tors. eta vs tors. theta energy: -103.752
Dist. restrs. and SS energy: 4.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1199.319893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.319893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.262388 (E_RNA)
where:
Base-Base interactions energy: -810.917
where: short stacking energy: -339.026
Base-Backbone interact. energy: 0.991
local terms energy: -393.336205
where:
bonds (distance) C4'-P energy: -61.841
bonds (distance) P-C4' energy: -66.357
flat angles C4'-P-C4' energy: -85.877
flat angles P-C4'-P energy: -56.829
tors. eta vs tors. theta energy: -122.432
Dist. restrs. and SS energy: 3.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1059.403190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.403190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.496783 (E_RNA)
where:
Base-Base interactions energy: -700.936
where: short stacking energy: -296.424
Base-Backbone interact. energy: -0.633
local terms energy: -361.927878
where:
bonds (distance) C4'-P energy: -68.190
bonds (distance) P-C4' energy: -74.719
flat angles C4'-P-C4' energy: -83.673
flat angles P-C4'-P energy: -46.529
tors. eta vs tors. theta energy: -88.816
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -965.165876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.165876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.174820 (E_RNA)
where:
Base-Base interactions energy: -659.517
where: short stacking energy: -258.969
Base-Backbone interact. energy: -1.570
local terms energy: -309.087896
where:
bonds (distance) C4'-P energy: -54.468
bonds (distance) P-C4' energy: -55.002
flat angles C4'-P-C4' energy: -69.663
flat angles P-C4'-P energy: -46.181
tors. eta vs tors. theta energy: -83.774
Dist. restrs. and SS energy: 5.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -859.555830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.555830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.239417 (E_RNA)
where:
Base-Base interactions energy: -549.563
where: short stacking energy: -225.441
Base-Backbone interact. energy: -1.337
local terms energy: -313.338935
where:
bonds (distance) C4'-P energy: -59.310
bonds (distance) P-C4' energy: -56.299
flat angles C4'-P-C4' energy: -76.975
flat angles P-C4'-P energy: -45.668
tors. eta vs tors. theta energy: -75.086
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -830.547590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.547590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.313373 (E_RNA)
where:
Base-Base interactions energy: -534.258
where: short stacking energy: -214.911
Base-Backbone interact. energy: -1.093
local terms energy: -298.962622
where:
bonds (distance) C4'-P energy: -61.678
bonds (distance) P-C4' energy: -59.558
flat angles C4'-P-C4' energy: -72.522
flat angles P-C4'-P energy: -40.995
tors. eta vs tors. theta energy: -64.210
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: 9, replica: 10
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -762.661490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.661490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.048541 (E_RNA)
where:
Base-Base interactions energy: -486.225
where: short stacking energy: -207.984
Base-Backbone interact. energy: -0.132
local terms energy: -277.691834
where:
bonds (distance) C4'-P energy: -60.786
bonds (distance) P-C4' energy: -54.265
flat angles C4'-P-C4' energy: -62.842
flat angles P-C4'-P energy: -49.908
tors. eta vs tors. theta energy: -49.890
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: 10, replica: 7
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -694.771678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.771678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.812258 (E_RNA)
where:
Base-Base interactions energy: -430.330
where: short stacking energy: -171.899
Base-Backbone interact. energy: -0.742
local terms energy: -278.739894
where:
bonds (distance) C4'-P energy: -66.531
bonds (distance) P-C4' energy: -66.513
flat angles C4'-P-C4' energy: -58.663
flat angles P-C4'-P energy: -38.354
tors. eta vs tors. theta energy: -48.679
Dist. restrs. and SS energy: 15.041 (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: 6
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1331.840376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.840376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.229852 (E_RNA)
where:
Base-Base interactions energy: -889.177
where: short stacking energy: -380.285
Base-Backbone interact. energy: -0.048
local terms energy: -448.005050
where:
bonds (distance) C4'-P energy: -81.465
bonds (distance) P-C4' energy: -75.136
flat angles C4'-P-C4' energy: -94.300
flat angles P-C4'-P energy: -67.213
tors. eta vs tors. theta energy: -129.891
Dist. restrs. and SS energy: 5.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1282.114422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.114422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.093459 (E_RNA)
where:
Base-Base interactions energy: -854.393
where: short stacking energy: -356.729
Base-Backbone interact. energy: -0.632
local terms energy: -433.068116
where:
bonds (distance) C4'-P energy: -86.955
bonds (distance) P-C4' energy: -87.976
flat angles C4'-P-C4' energy: -84.752
flat angles P-C4'-P energy: -54.616
tors. eta vs tors. theta energy: -118.768
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: 3, replica: 3
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1234.979806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.979806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.690424 (E_RNA)
where:
Base-Base interactions energy: -839.996
where: short stacking energy: -312.890
Base-Backbone interact. energy: -1.621
local terms energy: -397.073706
where:
bonds (distance) C4'-P energy: -79.562
bonds (distance) P-C4' energy: -74.553
flat angles C4'-P-C4' energy: -83.321
flat angles P-C4'-P energy: -51.838
tors. eta vs tors. theta energy: -107.799
Dist. restrs. and SS energy: 3.711 (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: 2
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1178.616500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.616500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.263782 (E_RNA)
where:
Base-Base interactions energy: -784.645
where: short stacking energy: -293.800
Base-Backbone interact. energy: 1.289
local terms energy: -400.907176
where:
bonds (distance) C4'-P energy: -70.352
bonds (distance) P-C4' energy: -80.555
flat angles C4'-P-C4' energy: -87.612
flat angles P-C4'-P energy: -60.101
tors. eta vs tors. theta energy: -102.288
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: 5, replica: 5
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1046.281715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.281715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.788931 (E_RNA)
where:
Base-Base interactions energy: -707.941
where: short stacking energy: -276.880
Base-Backbone interact. energy: 2.783
local terms energy: -345.630726
where:
bonds (distance) C4'-P energy: -54.709
bonds (distance) P-C4' energy: -72.297
flat angles C4'-P-C4' energy: -82.824
flat angles P-C4'-P energy: -49.976
tors. eta vs tors. theta energy: -85.826
Dist. restrs. and SS energy: 4.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -949.393849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.393849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.269507 (E_RNA)
where:
Base-Base interactions energy: -635.114
where: short stacking energy: -243.370
Base-Backbone interact. energy: -1.646
local terms energy: -317.509797
where:
bonds (distance) C4'-P energy: -61.711
bonds (distance) P-C4' energy: -64.546
flat angles C4'-P-C4' energy: -68.077
flat angles P-C4'-P energy: -50.052
tors. eta vs tors. theta energy: -73.124
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -893.043863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.043863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.844815 (E_RNA)
where:
Base-Base interactions energy: -581.466
where: short stacking energy: -236.593
Base-Backbone interact. energy: -2.721
local terms energy: -313.657784
where:
bonds (distance) C4'-P energy: -75.007
bonds (distance) P-C4' energy: -69.846
flat angles C4'-P-C4' energy: -74.237
flat angles P-C4'-P energy: -37.068
tors. eta vs tors. theta energy: -57.500
Dist. restrs. and SS energy: 4.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -831.505232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.505232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.329687 (E_RNA)
where:
Base-Base interactions energy: -529.890
where: short stacking energy: -216.289
Base-Backbone interact. energy: 0.017
local terms energy: -306.456394
where:
bonds (distance) C4'-P energy: -65.136
bonds (distance) P-C4' energy: -65.753
flat angles C4'-P-C4' energy: -69.657
flat angles P-C4'-P energy: -45.858
tors. eta vs tors. theta energy: -60.053
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -793.210775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.210775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.678831 (E_RNA)
where:
Base-Base interactions energy: -496.144
where: short stacking energy: -203.611
Base-Backbone interact. energy: -1.030
local terms energy: -296.504576
where:
bonds (distance) C4'-P energy: -67.776
bonds (distance) P-C4' energy: -64.416
flat angles C4'-P-C4' energy: -60.827
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -65.358
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -718.272621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.272621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.125473 (E_RNA)
where:
Base-Base interactions energy: -460.206
where: short stacking energy: -165.781
Base-Backbone interact. energy: -1.099
local terms energy: -268.820393
where:
bonds (distance) C4'-P energy: -66.999
bonds (distance) P-C4' energy: -63.010
flat angles C4'-P-C4' energy: -54.987
flat angles P-C4'-P energy: -37.875
tors. eta vs tors. theta energy: -45.949
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: 1, replica: 6
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1365.931750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.931750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.639437 (E_RNA)
where:
Base-Base interactions energy: -926.756
where: short stacking energy: -390.486
Base-Backbone interact. energy: -1.377
local terms energy: -442.506220
where:
bonds (distance) C4'-P energy: -78.389
bonds (distance) P-C4' energy: -82.359
flat angles C4'-P-C4' energy: -87.760
flat angles P-C4'-P energy: -62.634
tors. eta vs tors. theta energy: -131.365
Dist. restrs. and SS energy: 4.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1259.056797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.056797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.571919 (E_RNA)
where:
Base-Base interactions energy: -848.829
where: short stacking energy: -365.712
Base-Backbone interact. energy: 1.655
local terms energy: -417.397297
where:
bonds (distance) C4'-P energy: -91.336
bonds (distance) P-C4' energy: -67.665
flat angles C4'-P-C4' energy: -88.560
flat angles P-C4'-P energy: -42.517
tors. eta vs tors. theta energy: -127.319
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: 3, replica: 3
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1230.997534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.997534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.024618 (E_RNA)
where:
Base-Base interactions energy: -838.597
where: short stacking energy: -323.716
Base-Backbone interact. energy: -1.215
local terms energy: -395.212476
where:
bonds (distance) C4'-P energy: -79.257
bonds (distance) P-C4' energy: -71.659
flat angles C4'-P-C4' energy: -86.421
flat angles P-C4'-P energy: -53.648
tors. eta vs tors. theta energy: -104.228
Dist. restrs. and SS energy: 4.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1183.061539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.061539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.724531 (E_RNA)
where:
Base-Base interactions energy: -809.557
where: short stacking energy: -342.495
Base-Backbone interact. energy: -0.733
local terms energy: -377.435125
where:
bonds (distance) C4'-P energy: -66.157
bonds (distance) P-C4' energy: -62.877
flat angles C4'-P-C4' energy: -86.103
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -116.068
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1014.437074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.437074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.947509 (E_RNA)
where:
Base-Base interactions energy: -651.885
where: short stacking energy: -267.764
Base-Backbone interact. energy: -1.684
local terms energy: -365.378480
where:
bonds (distance) C4'-P energy: -74.000
bonds (distance) P-C4' energy: -75.679
flat angles C4'-P-C4' energy: -91.335
flat angles P-C4'-P energy: -47.081
tors. eta vs tors. theta energy: -77.283
Dist. restrs. and SS energy: 4.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -990.500043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.500043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.977575 (E_RNA)
where:
Base-Base interactions energy: -646.192
where: short stacking energy: -262.332
Base-Backbone interact. energy: -0.584
local terms energy: -350.201101
where:
bonds (distance) C4'-P energy: -70.748
bonds (distance) P-C4' energy: -78.645
flat angles C4'-P-C4' energy: -74.534
flat angles P-C4'-P energy: -47.000
tors. eta vs tors. theta energy: -79.274
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -878.844648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.844648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.202487 (E_RNA)
where:
Base-Base interactions energy: -564.635
where: short stacking energy: -223.127
Base-Backbone interact. energy: 0.140
local terms energy: -318.707079
where:
bonds (distance) C4'-P energy: -66.613
bonds (distance) P-C4' energy: -76.916
flat angles C4'-P-C4' energy: -74.566
flat angles P-C4'-P energy: -37.147
tors. eta vs tors. theta energy: -63.464
Dist. restrs. and SS energy: 4.358 (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: 1
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -862.985194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.985194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.864451 (E_RNA)
where:
Base-Base interactions energy: -568.716
where: short stacking energy: -219.940
Base-Backbone interact. energy: 0.418
local terms energy: -299.566341
where:
bonds (distance) C4'-P energy: -66.752
bonds (distance) P-C4' energy: -68.810
flat angles C4'-P-C4' energy: -73.664
flat angles P-C4'-P energy: -32.115
tors. eta vs tors. theta energy: -58.225
Dist. restrs. and SS energy: 4.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -793.365780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.365780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.329476 (E_RNA)
where:
Base-Base interactions energy: -520.489
where: short stacking energy: -188.066
Base-Backbone interact. energy: -0.228
local terms energy: -276.611754
where:
bonds (distance) C4'-P energy: -56.227
bonds (distance) P-C4' energy: -69.025
flat angles C4'-P-C4' energy: -67.129
flat angles P-C4'-P energy: -38.239
tors. eta vs tors. theta energy: -45.991
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: 7
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -695.975682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.975682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.308560 (E_RNA)
where:
Base-Base interactions energy: -433.747
where: short stacking energy: -175.551
Base-Backbone interact. energy: 5.750
local terms energy: -275.311951
where:
bonds (distance) C4'-P energy: -55.405
bonds (distance) P-C4' energy: -67.521
flat angles C4'-P-C4' energy: -62.152
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -43.954
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: 1, replica: 6
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1355.302061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.302061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.177496 (E_RNA)
where:
Base-Base interactions energy: -907.209
where: short stacking energy: -397.967
Base-Backbone interact. energy: -1.828
local terms energy: -450.139805
where:
bonds (distance) C4'-P energy: -86.891
bonds (distance) P-C4' energy: -75.267
flat angles C4'-P-C4' energy: -86.133
flat angles P-C4'-P energy: -66.508
tors. eta vs tors. theta energy: -135.341
Dist. restrs. and SS energy: 3.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1273.166376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.166376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.835586 (E_RNA)
where:
Base-Base interactions energy: -851.400
where: short stacking energy: -376.263
Base-Backbone interact. energy: -0.414
local terms energy: -427.021939
where:
bonds (distance) C4'-P energy: -75.702
bonds (distance) P-C4' energy: -77.833
flat angles C4'-P-C4' energy: -87.152
flat angles P-C4'-P energy: -64.112
tors. eta vs tors. theta energy: -122.223
Dist. restrs. and SS energy: 5.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1255.773036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.773036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.484539 (E_RNA)
where:
Base-Base interactions energy: -858.146
where: short stacking energy: -324.676
Base-Backbone interact. energy: -0.313
local terms energy: -401.025562
where:
bonds (distance) C4'-P energy: -71.520
bonds (distance) P-C4' energy: -74.512
flat angles C4'-P-C4' energy: -82.565
flat angles P-C4'-P energy: -61.413
tors. eta vs tors. theta energy: -111.015
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: 4, replica: 2
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1150.872049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.872049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.643079 (E_RNA)
where:
Base-Base interactions energy: -779.250
where: short stacking energy: -311.037
Base-Backbone interact. energy: -1.387
local terms energy: -375.005307
where:
bonds (distance) C4'-P energy: -78.531
bonds (distance) P-C4' energy: -69.530
flat angles C4'-P-C4' energy: -77.360
flat angles P-C4'-P energy: -46.819
tors. eta vs tors. theta energy: -102.765
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: 5, replica: 5
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1032.817328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.817328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.970555 (E_RNA)
where:
Base-Base interactions energy: -673.002
where: short stacking energy: -270.100
Base-Backbone interact. energy: -0.873
local terms energy: -362.095837
where:
bonds (distance) C4'-P energy: -72.058
bonds (distance) P-C4' energy: -71.221
flat angles C4'-P-C4' energy: -85.750
flat angles P-C4'-P energy: -57.609
tors. eta vs tors. theta energy: -75.458
Dist. restrs. and SS energy: 3.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -954.629340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.629340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.361658 (E_RNA)
where:
Base-Base interactions energy: -638.731
where: short stacking energy: -247.365
Base-Backbone interact. energy: -0.918
local terms energy: -320.712723
where:
bonds (distance) C4'-P energy: -57.301
bonds (distance) P-C4' energy: -71.375
flat angles C4'-P-C4' energy: -75.882
flat angles P-C4'-P energy: -40.807
tors. eta vs tors. theta energy: -75.348
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: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -889.194498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.194498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.414509 (E_RNA)
where:
Base-Base interactions energy: -564.307
where: short stacking energy: -230.761
Base-Backbone interact. energy: 0.150
local terms energy: -329.257265
where:
bonds (distance) C4'-P energy: -72.541
bonds (distance) P-C4' energy: -70.085
flat angles C4'-P-C4' energy: -76.265
flat angles P-C4'-P energy: -33.960
tors. eta vs tors. theta energy: -76.407
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -795.368511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.368511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.493173 (E_RNA)
where:
Base-Base interactions energy: -520.665
where: short stacking energy: -210.095
Base-Backbone interact. energy: 7.105
local terms energy: -285.933523
where:
bonds (distance) C4'-P energy: -62.843
bonds (distance) P-C4' energy: -59.178
flat angles C4'-P-C4' energy: -71.014
flat angles P-C4'-P energy: -43.065
tors. eta vs tors. theta energy: -49.834
Dist. restrs. and SS energy: 4.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -790.935367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.935367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.881075 (E_RNA)
where:
Base-Base interactions energy: -492.817
where: short stacking energy: -214.565
Base-Backbone interact. energy: -0.753
local terms energy: -299.311084
where:
bonds (distance) C4'-P energy: -62.381
bonds (distance) P-C4' energy: -65.542
flat angles C4'-P-C4' energy: -71.058
flat angles P-C4'-P energy: -37.285
tors. eta vs tors. theta energy: -63.045
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: 10, replica: 7
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -720.748896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.748896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.337088 (E_RNA)
where:
Base-Base interactions energy: -449.534
where: short stacking energy: -164.356
Base-Backbone interact. energy: -2.515
local terms energy: -278.287865
where:
bonds (distance) C4'-P energy: -51.873
bonds (distance) P-C4' energy: -76.900
flat angles C4'-P-C4' energy: -63.505
flat angles P-C4'-P energy: -51.256
tors. eta vs tors. theta energy: -34.754
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: 1, replica: 6
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1340.586249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.586249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.599521 (E_RNA)
where:
Base-Base interactions energy: -885.695
where: short stacking energy: -380.988
Base-Backbone interact. energy: -1.677
local terms energy: -457.226698
where:
bonds (distance) C4'-P energy: -71.660
bonds (distance) P-C4' energy: -89.297
flat angles C4'-P-C4' energy: -92.362
flat angles P-C4'-P energy: -65.988
tors. eta vs tors. theta energy: -137.920
Dist. restrs. and SS energy: 4.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1262.409211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.409211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.215804 (E_RNA)
where:
Base-Base interactions energy: -842.722
where: short stacking energy: -352.697
Base-Backbone interact. energy: -0.023
local terms energy: -424.470512
where:
bonds (distance) C4'-P energy: -71.130
bonds (distance) P-C4' energy: -79.700
flat angles C4'-P-C4' energy: -88.321
flat angles P-C4'-P energy: -63.671
tors. eta vs tors. theta energy: -121.648
Dist. restrs. and SS energy: 4.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1184.598705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.598705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.616749 (E_RNA)
where:
Base-Base interactions energy: -796.630
where: short stacking energy: -312.009
Base-Backbone interact. energy: -1.530
local terms energy: -390.456330
where:
bonds (distance) C4'-P energy: -81.366
bonds (distance) P-C4' energy: -78.598
flat angles C4'-P-C4' energy: -84.617
flat angles P-C4'-P energy: -46.777
tors. eta vs tors. theta energy: -99.098
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: 4, replica: 2
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1161.757026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.757026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.316457 (E_RNA)
where:
Base-Base interactions energy: -781.575
where: short stacking energy: -314.611
Base-Backbone interact. energy: -0.990
local terms energy: -383.751159
where:
bonds (distance) C4'-P energy: -72.095
bonds (distance) P-C4' energy: -76.207
flat angles C4'-P-C4' energy: -74.602
flat angles P-C4'-P energy: -52.635
tors. eta vs tors. theta energy: -108.213
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: 5, replica: 5
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -999.033140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.033140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.233750 (E_RNA)
where:
Base-Base interactions energy: -640.629
where: short stacking energy: -268.047
Base-Backbone interact. energy: -1.124
local terms energy: -361.480456
where:
bonds (distance) C4'-P energy: -68.008
bonds (distance) P-C4' energy: -72.002
flat angles C4'-P-C4' energy: -85.109
flat angles P-C4'-P energy: -53.638
tors. eta vs tors. theta energy: -82.724
Dist. restrs. and SS energy: 4.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1025.711158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.080223 (E_RNA)
where:
Base-Base interactions energy: -704.900
where: short stacking energy: -276.926
Base-Backbone interact. energy: -1.157
local terms energy: -327.023269
where:
bonds (distance) C4'-P energy: -60.165
bonds (distance) P-C4' energy: -66.609
flat angles C4'-P-C4' energy: -75.254
flat angles P-C4'-P energy: -39.000
tors. eta vs tors. theta energy: -85.996
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: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -873.046276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.046276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.285974 (E_RNA)
where:
Base-Base interactions energy: -544.350
where: short stacking energy: -235.549
Base-Backbone interact. energy: 1.756
local terms energy: -337.691519
where:
bonds (distance) C4'-P energy: -62.735
bonds (distance) P-C4' energy: -72.548
flat angles C4'-P-C4' energy: -79.170
flat angles P-C4'-P energy: -40.358
tors. eta vs tors. theta energy: -82.880
Dist. restrs. and SS energy: 7.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -786.365868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.365868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.123580 (E_RNA)
where:
Base-Base interactions energy: -494.908
where: short stacking energy: -189.165
Base-Backbone interact. energy: -0.437
local terms energy: -292.778725
where:
bonds (distance) C4'-P energy: -70.790
bonds (distance) P-C4' energy: -67.393
flat angles C4'-P-C4' energy: -60.015
flat angles P-C4'-P energy: -43.055
tors. eta vs tors. theta energy: -51.525
Dist. restrs. and SS energy: 1.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -758.882867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.882867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.873658 (E_RNA)
where:
Base-Base interactions energy: -485.786
where: short stacking energy: -198.626
Base-Backbone interact. energy: -0.888
local terms energy: -278.200409
where:
bonds (distance) C4'-P energy: -66.439
bonds (distance) P-C4' energy: -73.562
flat angles C4'-P-C4' energy: -53.857
flat angles P-C4'-P energy: -35.566
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 5.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -745.202343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.202343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.117971 (E_RNA)
where:
Base-Base interactions energy: -479.673
where: short stacking energy: -179.650
Base-Backbone interact. energy: 2.486
local terms energy: -273.931106
where:
bonds (distance) C4'-P energy: -66.375
bonds (distance) P-C4' energy: -71.200
flat angles C4'-P-C4' energy: -62.018
flat angles P-C4'-P energy: -25.607
tors. eta vs tors. theta energy: -48.730
Dist. restrs. and SS energy: 5.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1275.018333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.018333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.526552 (E_RNA)
where:
Base-Base interactions energy: -841.531
where: short stacking energy: -348.543
Base-Backbone interact. energy: -2.882
local terms energy: -438.113255
where:
bonds (distance) C4'-P energy: -88.664
bonds (distance) P-C4' energy: -68.778
flat angles C4'-P-C4' energy: -89.925
flat angles P-C4'-P energy: -66.395
tors. eta vs tors. theta energy: -124.352
Dist. restrs. and SS energy: 7.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1323.323811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.323811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.083103 (E_RNA)
where:
Base-Base interactions energy: -884.017
where: short stacking energy: -370.968
Base-Backbone interact. energy: -0.490
local terms energy: -442.575534
where:
bonds (distance) C4'-P energy: -68.922
bonds (distance) P-C4' energy: -88.517
flat angles C4'-P-C4' energy: -91.390
flat angles P-C4'-P energy: -55.441
tors. eta vs tors. theta energy: -138.305
Dist. restrs. and SS energy: 3.759 (S_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: -1187.170031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.170031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.983079 (E_RNA)
where:
Base-Base interactions energy: -805.571
where: short stacking energy: -321.924
Base-Backbone interact. energy: 3.429
local terms energy: -388.841606
where:
bonds (distance) C4'-P energy: -69.889
bonds (distance) P-C4' energy: -72.005
flat angles C4'-P-C4' energy: -87.530
flat angles P-C4'-P energy: -53.560
tors. eta vs tors. theta energy: -105.858
Dist. restrs. and SS energy: 3.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1121.710009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.710009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.165351 (E_RNA)
where:
Base-Base interactions energy: -746.815
where: short stacking energy: -300.139
Base-Backbone interact. energy: 0.125
local terms energy: -379.475174
where:
bonds (distance) C4'-P energy: -74.709
bonds (distance) P-C4' energy: -65.254
flat angles C4'-P-C4' energy: -82.604
flat angles P-C4'-P energy: -50.224
tors. eta vs tors. theta energy: -106.684
Dist. restrs. and SS energy: 4.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1058.761105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.761105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.291248 (E_RNA)
where:
Base-Base interactions energy: -701.332
where: short stacking energy: -281.701
Base-Backbone interact. energy: -1.273
local terms energy: -360.686587
where:
bonds (distance) C4'-P energy: -78.660
bonds (distance) P-C4' energy: -65.220
flat angles C4'-P-C4' energy: -81.741
flat angles P-C4'-P energy: -46.584
tors. eta vs tors. theta energy: -88.483
Dist. restrs. and SS energy: 4.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -970.137069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.137069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.993072 (E_RNA)
where:
Base-Base interactions energy: -620.271
where: short stacking energy: -249.213
Base-Backbone interact. energy: -0.540
local terms energy: -353.182606
where:
bonds (distance) C4'-P energy: -67.237
bonds (distance) P-C4' energy: -73.162
flat angles C4'-P-C4' energy: -73.340
flat angles P-C4'-P energy: -58.966
tors. eta vs tors. theta energy: -80.477
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: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -827.331087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.331087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.521628 (E_RNA)
where:
Base-Base interactions energy: -522.483
where: short stacking energy: -211.952
Base-Backbone interact. energy: 0.009
local terms energy: -307.047697
where:
bonds (distance) C4'-P energy: -68.113
bonds (distance) P-C4' energy: -78.098
flat angles C4'-P-C4' energy: -63.807
flat angles P-C4'-P energy: -40.743
tors. eta vs tors. theta energy: -56.287
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: 8, replica: 10
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -823.653775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.653775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.373997 (E_RNA)
where:
Base-Base interactions energy: -520.835
where: short stacking energy: -200.179
Base-Backbone interact. energy: 1.789
local terms energy: -305.327401
where:
bonds (distance) C4'-P energy: -72.471
bonds (distance) P-C4' energy: -66.852
flat angles C4'-P-C4' energy: -77.249
flat angles P-C4'-P energy: -41.147
tors. eta vs tors. theta energy: -47.609
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -777.982542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.982542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.504162 (E_RNA)
where:
Base-Base interactions energy: -481.908
where: short stacking energy: -196.562
Base-Backbone interact. energy: -0.305
local terms energy: -301.291602
where:
bonds (distance) C4'-P energy: -65.469
bonds (distance) P-C4' energy: -67.194
flat angles C4'-P-C4' energy: -67.749
flat angles P-C4'-P energy: -40.553
tors. eta vs tors. theta energy: -60.327
Dist. restrs. and SS energy: 5.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -747.299531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.299531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.241685 (E_RNA)
where:
Base-Base interactions energy: -487.807
where: short stacking energy: -183.711
Base-Backbone interact. energy: 0.713
local terms energy: -265.147905
where:
bonds (distance) C4'-P energy: -63.130
bonds (distance) P-C4' energy: -54.253
flat angles C4'-P-C4' energy: -60.004
flat angles P-C4'-P energy: -46.717
tors. eta vs tors. theta energy: -41.045
Dist. restrs. and SS energy: 4.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1290.943679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.943679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.807996 (E_RNA)
where:
Base-Base interactions energy: -867.288
where: short stacking energy: -357.644
Base-Backbone interact. energy: -1.015
local terms energy: -427.505150
where:
bonds (distance) C4'-P energy: -78.866
bonds (distance) P-C4' energy: -69.926
flat angles C4'-P-C4' energy: -89.956
flat angles P-C4'-P energy: -65.962
tors. eta vs tors. theta energy: -122.794
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: 2, replica: 6
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1306.281261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.281261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.602471 (E_RNA)
where:
Base-Base interactions energy: -903.821
where: short stacking energy: -376.753
Base-Backbone interact. energy: -0.472
local terms energy: -405.308766
where:
bonds (distance) C4'-P energy: -71.040
bonds (distance) P-C4' energy: -71.674
flat angles C4'-P-C4' energy: -85.631
flat angles P-C4'-P energy: -51.853
tors. eta vs tors. theta energy: -125.111
Dist. restrs. and SS energy: 3.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1209.885148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.885148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.421590 (E_RNA)
where:
Base-Base interactions energy: -804.623
where: short stacking energy: -323.897
Base-Backbone interact. energy: 0.364
local terms energy: -409.162605
where:
bonds (distance) C4'-P energy: -72.146
bonds (distance) P-C4' energy: -77.840
flat angles C4'-P-C4' energy: -89.458
flat angles P-C4'-P energy: -63.368
tors. eta vs tors. theta energy: -106.350
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: 4, replica: 8
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1110.070970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.070970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.079863 (E_RNA)
where:
Base-Base interactions energy: -754.020
where: short stacking energy: -274.176
Base-Backbone interact. energy: 0.027
local terms energy: -360.087091
where:
bonds (distance) C4'-P energy: -81.580
bonds (distance) P-C4' energy: -68.947
flat angles C4'-P-C4' energy: -68.903
flat angles P-C4'-P energy: -50.195
tors. eta vs tors. theta energy: -90.462
Dist. restrs. and SS energy: 4.009 (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: 2
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1103.399385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.399385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.180533 (E_RNA)
where:
Base-Base interactions energy: -742.031
where: short stacking energy: -299.626
Base-Backbone interact. energy: -0.266
local terms energy: -368.884318
where:
bonds (distance) C4'-P energy: -76.566
bonds (distance) P-C4' energy: -65.441
flat angles C4'-P-C4' energy: -77.318
flat angles P-C4'-P energy: -52.513
tors. eta vs tors. theta energy: -97.047
Dist. restrs. and SS energy: 7.781 (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: 5
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -983.898187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.898187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.942832 (E_RNA)
where:
Base-Base interactions energy: -637.022
where: short stacking energy: -250.190
Base-Backbone interact. energy: -1.499
local terms energy: -350.421967
where:
bonds (distance) C4'-P energy: -76.438
bonds (distance) P-C4' energy: -73.624
flat angles C4'-P-C4' energy: -71.652
flat angles P-C4'-P energy: -50.082
tors. eta vs tors. theta energy: -78.626
Dist. restrs. and SS energy: 5.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -859.895278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.895278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.952121 (E_RNA)
where:
Base-Base interactions energy: -548.017
where: short stacking energy: -230.570
Base-Backbone interact. energy: 1.733
local terms energy: -317.668601
where:
bonds (distance) C4'-P energy: -66.782
bonds (distance) P-C4' energy: -62.842
flat angles C4'-P-C4' energy: -64.468
flat angles P-C4'-P energy: -50.774
tors. eta vs tors. theta energy: -72.803
Dist. restrs. and SS energy: 4.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -813.348552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.348552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.606914 (E_RNA)
where:
Base-Base interactions energy: -504.804
where: short stacking energy: -198.294
Base-Backbone interact. energy: 2.973
local terms energy: -316.776345
where:
bonds (distance) C4'-P energy: -69.940
bonds (distance) P-C4' energy: -76.571
flat angles C4'-P-C4' energy: -69.087
flat angles P-C4'-P energy: -48.073
tors. eta vs tors. theta energy: -53.105
Dist. restrs. and SS energy: 5.258 (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: 10
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -826.081897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.081897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.197839 (E_RNA)
where:
Base-Base interactions energy: -522.082
where: short stacking energy: -223.829
Base-Backbone interact. energy: -0.803
local terms energy: -304.312804
where:
bonds (distance) C4'-P energy: -72.664
bonds (distance) P-C4' energy: -63.144
flat angles C4'-P-C4' energy: -65.443
flat angles P-C4'-P energy: -48.844
tors. eta vs tors. theta energy: -54.219
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -746.693328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.693328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.909987 (E_RNA)
where:
Base-Base interactions energy: -479.152
where: short stacking energy: -184.031
Base-Backbone interact. energy: -0.924
local terms energy: -272.833939
where:
bonds (distance) C4'-P energy: -60.377
bonds (distance) P-C4' energy: -61.333
flat angles C4'-P-C4' energy: -54.481
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -52.699
Dist. restrs. and SS energy: 6.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1340.804883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.804883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.820256 (E_RNA)
where:
Base-Base interactions energy: -906.646
where: short stacking energy: -381.867
Base-Backbone interact. energy: -0.769
local terms energy: -437.404949
where:
bonds (distance) C4'-P energy: -82.719
bonds (distance) P-C4' energy: -77.765
flat angles C4'-P-C4' energy: -90.632
flat angles P-C4'-P energy: -44.550
tors. eta vs tors. theta energy: -141.740
Dist. restrs. and SS energy: 4.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1269.516309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.516309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.094752 (E_RNA)
where:
Base-Base interactions energy: -846.612
where: short stacking energy: -348.175
Base-Backbone interact. energy: -1.495
local terms energy: -427.988179
where:
bonds (distance) C4'-P energy: -77.129
bonds (distance) P-C4' energy: -75.061
flat angles C4'-P-C4' energy: -94.224
flat angles P-C4'-P energy: -59.047
tors. eta vs tors. theta energy: -122.528
Dist. restrs. and SS energy: 6.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1195.510858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.510858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.060641 (E_RNA)
where:
Base-Base interactions energy: -822.821
where: short stacking energy: -317.697
Base-Backbone interact. energy: -1.770
local terms energy: -374.470175
where:
bonds (distance) C4'-P energy: -67.405
bonds (distance) P-C4' energy: -64.727
flat angles C4'-P-C4' energy: -81.459
flat angles P-C4'-P energy: -59.475
tors. eta vs tors. theta energy: -101.404
Dist. restrs. and SS energy: 3.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1111.475903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.475903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.857677 (E_RNA)
where:
Base-Base interactions energy: -740.719
where: short stacking energy: -285.925
Base-Backbone interact. energy: -1.410
local terms energy: -373.728505
where:
bonds (distance) C4'-P energy: -53.403
bonds (distance) P-C4' energy: -81.333
flat angles C4'-P-C4' energy: -85.780
flat angles P-C4'-P energy: -56.981
tors. eta vs tors. theta energy: -96.231
Dist. restrs. and SS energy: 4.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1107.900483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.900483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.503569 (E_RNA)
where:
Base-Base interactions energy: -730.949
where: short stacking energy: -296.211
Base-Backbone interact. energy: -1.231
local terms energy: -380.323608
where:
bonds (distance) C4'-P energy: -69.884
bonds (distance) P-C4' energy: -78.493
flat angles C4'-P-C4' energy: -79.466
flat angles P-C4'-P energy: -51.409
tors. eta vs tors. theta energy: -101.071
Dist. restrs. and SS energy: 4.603 (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: 404
Temperature: 1.150000
Total energy: -961.141547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.141547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.893066 (E_RNA)
where:
Base-Base interactions energy: -642.017
where: short stacking energy: -237.466
Base-Backbone interact. energy: -1.177
local terms energy: -321.699633
where:
bonds (distance) C4'-P energy: -67.117
bonds (distance) P-C4' energy: -66.680
flat angles C4'-P-C4' energy: -69.971
flat angles P-C4'-P energy: -47.778
tors. eta vs tors. theta energy: -70.153
Dist. restrs. and SS energy: 3.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -892.879205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.879205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.030658 (E_RNA)
where:
Base-Base interactions energy: -580.763
where: short stacking energy: -241.011
Base-Backbone interact. energy: -1.866
local terms energy: -316.401099
where:
bonds (distance) C4'-P energy: -58.372
bonds (distance) P-C4' energy: -54.596
flat angles C4'-P-C4' energy: -65.727
flat angles P-C4'-P energy: -55.600
tors. eta vs tors. theta energy: -82.106
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: 7
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -798.782960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.782960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.145714 (E_RNA)
where:
Base-Base interactions energy: -507.951
where: short stacking energy: -212.212
Base-Backbone interact. energy: 1.926
local terms energy: -298.120629
where:
bonds (distance) C4'-P energy: -65.862
bonds (distance) P-C4' energy: -54.826
flat angles C4'-P-C4' energy: -66.180
flat angles P-C4'-P energy: -57.836
tors. eta vs tors. theta energy: -53.416
Dist. restrs. and SS energy: 5.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -787.102299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.102299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.037757 (E_RNA)
where:
Base-Base interactions energy: -505.484
where: short stacking energy: -193.296
Base-Backbone interact. energy: 1.772
local terms energy: -289.325530
where:
bonds (distance) C4'-P energy: -64.400
bonds (distance) P-C4' energy: -59.506
flat angles C4'-P-C4' energy: -67.845
flat angles P-C4'-P energy: -40.473
tors. eta vs tors. theta energy: -57.101
Dist. restrs. and SS energy: 5.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -779.254288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.254288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.788834 (E_RNA)
where:
Base-Base interactions energy: -516.284
where: short stacking energy: -210.411
Base-Backbone interact. energy: 0.684
local terms energy: -265.189126
where:
bonds (distance) C4'-P energy: -42.560
bonds (distance) P-C4' energy: -57.592
flat angles C4'-P-C4' energy: -63.010
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -63.077
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: 1, replica: 6
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1335.080290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.080290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.194257 (E_RNA)
where:
Base-Base interactions energy: -907.230
where: short stacking energy: -401.894
Base-Backbone interact. energy: -0.554
local terms energy: -431.409430
where:
bonds (distance) C4'-P energy: -67.977
bonds (distance) P-C4' energy: -82.413
flat angles C4'-P-C4' energy: -91.117
flat angles P-C4'-P energy: -57.204
tors. eta vs tors. theta energy: -132.699
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: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1277.197676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.197676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.946889 (E_RNA)
where:
Base-Base interactions energy: -865.057
where: short stacking energy: -350.291
Base-Backbone interact. energy: 2.138
local terms energy: -419.027824
where:
bonds (distance) C4'-P energy: -67.733
bonds (distance) P-C4' energy: -74.557
flat angles C4'-P-C4' energy: -88.812
flat angles P-C4'-P energy: -60.536
tors. eta vs tors. theta energy: -127.389
Dist. restrs. and SS energy: 4.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1206.674832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.674832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.177631 (E_RNA)
where:
Base-Base interactions energy: -820.516
where: short stacking energy: -305.679
Base-Backbone interact. energy: 0.427
local terms energy: -390.087915
where:
bonds (distance) C4'-P energy: -73.330
bonds (distance) P-C4' energy: -76.268
flat angles C4'-P-C4' energy: -79.042
flat angles P-C4'-P energy: -56.681
tors. eta vs tors. theta energy: -104.767
Dist. restrs. and SS energy: 3.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1119.203844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.203844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.200669 (E_RNA)
where:
Base-Base interactions energy: -744.876
where: short stacking energy: -286.243
Base-Backbone interact. energy: -1.149
local terms energy: -379.175861
where:
bonds (distance) C4'-P energy: -74.946
bonds (distance) P-C4' energy: -71.348
flat angles C4'-P-C4' energy: -75.722
flat angles P-C4'-P energy: -50.847
tors. eta vs tors. theta energy: -106.313
Dist. restrs. and SS energy: 5.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1055.563037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.563037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.661543 (E_RNA)
where:
Base-Base interactions energy: -707.899
where: short stacking energy: -275.169
Base-Backbone interact. energy: 2.233
local terms energy: -353.995396
where:
bonds (distance) C4'-P energy: -57.299
bonds (distance) P-C4' energy: -71.937
flat angles C4'-P-C4' energy: -73.863
flat angles P-C4'-P energy: -52.249
tors. eta vs tors. theta energy: -98.648
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -970.215785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.215785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.095755 (E_RNA)
where:
Base-Base interactions energy: -619.095
where: short stacking energy: -270.871
Base-Backbone interact. energy: -1.563
local terms energy: -355.437343
where:
bonds (distance) C4'-P energy: -71.353
bonds (distance) P-C4' energy: -73.846
flat angles C4'-P-C4' energy: -81.128
flat angles P-C4'-P energy: -52.986
tors. eta vs tors. theta energy: -76.124
Dist. restrs. and SS energy: 5.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -913.814533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.814533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.585897 (E_RNA)
where:
Base-Base interactions energy: -632.946
where: short stacking energy: -245.640
Base-Backbone interact. energy: 1.100
local terms energy: -289.739956
where:
bonds (distance) C4'-P energy: -52.923
bonds (distance) P-C4' energy: -62.711
flat angles C4'-P-C4' energy: -76.216
flat angles P-C4'-P energy: -38.288
tors. eta vs tors. theta energy: -59.602
Dist. restrs. and SS energy: 7.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -805.052664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.052664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.360357 (E_RNA)
where:
Base-Base interactions energy: -503.829
where: short stacking energy: -207.528
Base-Backbone interact. energy: 0.020
local terms energy: -304.552342
where:
bonds (distance) C4'-P energy: -68.541
bonds (distance) P-C4' energy: -62.706
flat angles C4'-P-C4' energy: -76.634
flat angles P-C4'-P energy: -35.905
tors. eta vs tors. theta energy: -60.766
Dist. restrs. and SS energy: 3.308 (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: 7
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -795.558556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.558556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.917915 (E_RNA)
where:
Base-Base interactions energy: -520.315
where: short stacking energy: -213.011
Base-Backbone interact. energy: -0.924
local terms energy: -279.679745
where:
bonds (distance) C4'-P energy: -62.685
bonds (distance) P-C4' energy: -67.413
flat angles C4'-P-C4' energy: -59.464
flat angles P-C4'-P energy: -42.719
tors. eta vs tors. theta energy: -47.399
Dist. restrs. and SS energy: 5.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -784.927034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.543189 (E_RNA)
where:
Base-Base interactions energy: -481.045
where: short stacking energy: -175.137
Base-Backbone interact. energy: -1.296
local terms energy: -303.202719
where:
bonds (distance) C4'-P energy: -65.712
bonds (distance) P-C4' energy: -69.920
flat angles C4'-P-C4' energy: -66.986
flat angles P-C4'-P energy: -40.033
tors. eta vs tors. theta energy: -60.551
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: 1, replica: 6
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1326.575024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.575024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.265819 (E_RNA)
where:
Base-Base interactions energy: -888.061
where: short stacking energy: -377.983
Base-Backbone interact. energy: -1.126
local terms energy: -441.078695
where:
bonds (distance) C4'-P energy: -78.177
bonds (distance) P-C4' energy: -84.688
flat angles C4'-P-C4' energy: -93.415
flat angles P-C4'-P energy: -60.331
tors. eta vs tors. theta energy: -124.469
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: 2, replica: 4
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1255.965184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.965184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.862622 (E_RNA)
where:
Base-Base interactions energy: -835.818
where: short stacking energy: -353.731
Base-Backbone interact. energy: 0.234
local terms energy: -424.278199
where:
bonds (distance) C4'-P energy: -78.540
bonds (distance) P-C4' energy: -77.206
flat angles C4'-P-C4' energy: -88.965
flat angles P-C4'-P energy: -59.223
tors. eta vs tors. theta energy: -120.343
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: 3, replica: 3
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1219.167962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.167962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.297542 (E_RNA)
where:
Base-Base interactions energy: -826.622
where: short stacking energy: -327.987
Base-Backbone interact. energy: -1.084
local terms energy: -395.591228
where:
bonds (distance) C4'-P energy: -66.597
bonds (distance) P-C4' energy: -79.613
flat angles C4'-P-C4' energy: -92.638
flat angles P-C4'-P energy: -52.000
tors. eta vs tors. theta energy: -104.744
Dist. restrs. and SS energy: 4.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1133.936628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.936628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.906812 (E_RNA)
where:
Base-Base interactions energy: -760.998
where: short stacking energy: -303.507
Base-Backbone interact. energy: -0.770
local terms energy: -376.139290
where:
bonds (distance) C4'-P energy: -73.873
bonds (distance) P-C4' energy: -72.901
flat angles C4'-P-C4' energy: -69.775
flat angles P-C4'-P energy: -50.359
tors. eta vs tors. theta energy: -109.232
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1078.257739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.257739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.321752 (E_RNA)
where:
Base-Base interactions energy: -713.512
where: short stacking energy: -285.749
Base-Backbone interact. energy: 0.544
local terms energy: -371.354164
where:
bonds (distance) C4'-P energy: -67.745
bonds (distance) P-C4' energy: -78.328
flat angles C4'-P-C4' energy: -82.041
flat angles P-C4'-P energy: -50.487
tors. eta vs tors. theta energy: -92.753
Dist. restrs. and SS energy: 6.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -924.918640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.918640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.841717 (E_RNA)
where:
Base-Base interactions energy: -576.425
where: short stacking energy: -244.022
Base-Backbone interact. energy: 0.432
local terms energy: -352.849235
where:
bonds (distance) C4'-P energy: -81.119
bonds (distance) P-C4' energy: -68.485
flat angles C4'-P-C4' energy: -75.198
flat angles P-C4'-P energy: -47.681
tors. eta vs tors. theta energy: -80.367
Dist. restrs. and SS energy: 3.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -910.398829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.398829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.917275 (E_RNA)
where:
Base-Base interactions energy: -582.191
where: short stacking energy: -251.650
Base-Backbone interact. energy: 1.417
local terms energy: -335.142613
where:
bonds (distance) C4'-P energy: -52.327
bonds (distance) P-C4' energy: -79.729
flat angles C4'-P-C4' energy: -64.731
flat angles P-C4'-P energy: -54.235
tors. eta vs tors. theta energy: -84.121
Dist. restrs. and SS energy: 5.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -823.981147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.981147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.591833 (E_RNA)
where:
Base-Base interactions energy: -533.618
where: short stacking energy: -221.212
Base-Backbone interact. energy: 0.256
local terms energy: -300.229668
where:
bonds (distance) C4'-P energy: -52.091
bonds (distance) P-C4' energy: -66.689
flat angles C4'-P-C4' energy: -76.410
flat angles P-C4'-P energy: -44.601
tors. eta vs tors. theta energy: -60.439
Dist. restrs. and SS energy: 9.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -812.026594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.026594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.913430 (E_RNA)
where:
Base-Base interactions energy: -543.593
where: short stacking energy: -223.355
Base-Backbone interact. energy: 1.208
local terms energy: -273.527981
where:
bonds (distance) C4'-P energy: -61.975
bonds (distance) P-C4' energy: -51.398
flat angles C4'-P-C4' energy: -77.076
flat angles P-C4'-P energy: -23.901
tors. eta vs tors. theta energy: -59.178
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: 10, replica: 10
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -689.334263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.334263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.466905 (E_RNA)
where:
Base-Base interactions energy: -442.574
where: short stacking energy: -171.441
Base-Backbone interact. energy: 2.879
local terms energy: -254.772027
where:
bonds (distance) C4'-P energy: -67.630
bonds (distance) P-C4' energy: -56.342
flat angles C4'-P-C4' energy: -65.811
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -40.973
Dist. restrs. and SS energy: 5.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1344.620067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.620067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.757359 (E_RNA)
where:
Base-Base interactions energy: -912.042
where: short stacking energy: -382.931
Base-Backbone interact. energy: -0.231
local terms energy: -436.483970
where:
bonds (distance) C4'-P energy: -84.357
bonds (distance) P-C4' energy: -75.908
flat angles C4'-P-C4' energy: -87.856
flat angles P-C4'-P energy: -59.241
tors. eta vs tors. theta energy: -129.122
Dist. restrs. and SS energy: 4.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1251.525041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.525041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.768545 (E_RNA)
where:
Base-Base interactions energy: -857.889
where: short stacking energy: -346.791
Base-Backbone interact. energy: -1.460
local terms energy: -396.419472
where:
bonds (distance) C4'-P energy: -74.315
bonds (distance) P-C4' energy: -67.108
flat angles C4'-P-C4' energy: -82.448
flat angles P-C4'-P energy: -64.057
tors. eta vs tors. theta energy: -108.492
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: 3, replica: 4
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1256.121193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.121193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.152724 (E_RNA)
where:
Base-Base interactions energy: -834.206
where: short stacking energy: -348.663
Base-Backbone interact. energy: 2.150
local terms energy: -427.097317
where:
bonds (distance) C4'-P energy: -81.645
bonds (distance) P-C4' energy: -76.656
flat angles C4'-P-C4' energy: -83.834
flat angles P-C4'-P energy: -62.773
tors. eta vs tors. theta energy: -122.189
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: 4, replica: 8
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1117.626178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.626178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.161944 (E_RNA)
where:
Base-Base interactions energy: -734.027
where: short stacking energy: -303.444
Base-Backbone interact. energy: 0.378
local terms energy: -388.512259
where:
bonds (distance) C4'-P energy: -80.279
bonds (distance) P-C4' energy: -74.369
flat angles C4'-P-C4' energy: -87.035
flat angles P-C4'-P energy: -53.021
tors. eta vs tors. theta energy: -93.809
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: 5, replica: 2
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1042.670319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.670319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.695572 (E_RNA)
where:
Base-Base interactions energy: -700.777
where: short stacking energy: -301.418
Base-Backbone interact. energy: -1.051
local terms energy: -346.867423
where:
bonds (distance) C4'-P energy: -77.045
bonds (distance) P-C4' energy: -65.213
flat angles C4'-P-C4' energy: -69.187
flat angles P-C4'-P energy: -47.069
tors. eta vs tors. theta energy: -88.353
Dist. restrs. and SS energy: 6.025 (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: 5
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -935.394224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.394224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.235709 (E_RNA)
where:
Base-Base interactions energy: -592.177
where: short stacking energy: -250.301
Base-Backbone interact. energy: 1.425
local terms energy: -348.483401
where:
bonds (distance) C4'-P energy: -71.734
bonds (distance) P-C4' energy: -75.505
flat angles C4'-P-C4' energy: -70.091
flat angles P-C4'-P energy: -65.205
tors. eta vs tors. theta energy: -65.948
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: 7, replica: 1
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -848.498199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.498199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.528734 (E_RNA)
where:
Base-Base interactions energy: -550.323
where: short stacking energy: -206.329
Base-Backbone interact. energy: -0.004
local terms energy: -302.201174
where:
bonds (distance) C4'-P energy: -67.215
bonds (distance) P-C4' energy: -61.368
flat angles C4'-P-C4' energy: -61.549
flat angles P-C4'-P energy: -53.483
tors. eta vs tors. theta energy: -58.586
Dist. restrs. and SS energy: 4.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -819.508726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.508726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.317681 (E_RNA)
where:
Base-Base interactions energy: -519.129
where: short stacking energy: -201.010
Base-Backbone interact. energy: -0.363
local terms energy: -302.825329
where:
bonds (distance) C4'-P energy: -58.633
bonds (distance) P-C4' energy: -74.883
flat angles C4'-P-C4' energy: -61.431
flat angles P-C4'-P energy: -49.592
tors. eta vs tors. theta energy: -58.285
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: 9, replica: 7
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -781.045159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.045159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.329160 (E_RNA)
where:
Base-Base interactions energy: -474.068
where: short stacking energy: -193.629
Base-Backbone interact. energy: -1.488
local terms energy: -312.773790
where:
bonds (distance) C4'-P energy: -67.364
bonds (distance) P-C4' energy: -66.430
flat angles C4'-P-C4' energy: -72.514
flat angles P-C4'-P energy: -52.548
tors. eta vs tors. theta energy: -53.919
Dist. restrs. and SS energy: 7.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -739.693851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.457896 (E_RNA)
where:
Base-Base interactions energy: -485.708
where: short stacking energy: -200.955
Base-Backbone interact. energy: -0.702
local terms energy: -254.047444
where:
bonds (distance) C4'-P energy: -55.370
bonds (distance) P-C4' energy: -63.982
flat angles C4'-P-C4' energy: -41.603
flat angles P-C4'-P energy: -36.300
tors. eta vs tors. theta energy: -56.793
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: 1, replica: 6
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1334.774226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.774226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.306142 (E_RNA)
where:
Base-Base interactions energy: -908.310
where: short stacking energy: -361.515
Base-Backbone interact. energy: 1.075
local terms energy: -431.071335
where:
bonds (distance) C4'-P energy: -76.334
bonds (distance) P-C4' energy: -77.875
flat angles C4'-P-C4' energy: -86.980
flat angles P-C4'-P energy: -68.392
tors. eta vs tors. theta energy: -121.490
Dist. restrs. and SS energy: 3.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1261.013400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.013400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.213866 (E_RNA)
where:
Base-Base interactions energy: -856.501
where: short stacking energy: -354.288
Base-Backbone interact. energy: 0.617
local terms energy: -409.329598
where:
bonds (distance) C4'-P energy: -79.156
bonds (distance) P-C4' energy: -69.303
flat angles C4'-P-C4' energy: -82.445
flat angles P-C4'-P energy: -64.431
tors. eta vs tors. theta energy: -113.995
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: 3, replica: 4
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1228.969334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.969334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.912760 (E_RNA)
where:
Base-Base interactions energy: -834.248
where: short stacking energy: -341.045
Base-Backbone interact. energy: 2.550
local terms energy: -401.214424
where:
bonds (distance) C4'-P energy: -69.894
bonds (distance) P-C4' energy: -88.356
flat angles C4'-P-C4' energy: -78.274
flat angles P-C4'-P energy: -55.196
tors. eta vs tors. theta energy: -109.494
Dist. restrs. and SS energy: 3.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1105.106139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.106139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.309307 (E_RNA)
where:
Base-Base interactions energy: -728.580
where: short stacking energy: -280.614
Base-Backbone interact. energy: -0.080
local terms energy: -380.649299
where:
bonds (distance) C4'-P energy: -73.360
bonds (distance) P-C4' energy: -81.997
flat angles C4'-P-C4' energy: -84.112
flat angles P-C4'-P energy: -44.874
tors. eta vs tors. theta energy: -96.306
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: 5, replica: 2
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1070.455366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.455366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.595261 (E_RNA)
where:
Base-Base interactions energy: -709.059
where: short stacking energy: -284.620
Base-Backbone interact. energy: 3.630
local terms energy: -371.166759
where:
bonds (distance) C4'-P energy: -76.191
bonds (distance) P-C4' energy: -68.836
flat angles C4'-P-C4' energy: -80.883
flat angles P-C4'-P energy: -58.644
tors. eta vs tors. theta energy: -86.613
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: 6, replica: 5
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -923.684539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.684539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.740541 (E_RNA)
where:
Base-Base interactions energy: -592.206
where: short stacking energy: -234.559
Base-Backbone interact. energy: -0.135
local terms energy: -337.400001
where:
bonds (distance) C4'-P energy: -68.273
bonds (distance) P-C4' energy: -65.155
flat angles C4'-P-C4' energy: -90.806
flat angles P-C4'-P energy: -45.001
tors. eta vs tors. theta energy: -68.166
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: 7, replica: 9
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -862.408693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.623609 (E_RNA)
where:
Base-Base interactions energy: -528.446
where: short stacking energy: -206.415
Base-Backbone interact. energy: -1.082
local terms energy: -337.095188
where:
bonds (distance) C4'-P energy: -71.595
bonds (distance) P-C4' energy: -80.039
flat angles C4'-P-C4' energy: -74.827
flat angles P-C4'-P energy: -48.231
tors. eta vs tors. theta energy: -62.403
Dist. restrs. and SS energy: 4.215 (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: 1
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -800.130358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.130358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.651402 (E_RNA)
where:
Base-Base interactions energy: -508.176
where: short stacking energy: -199.107
Base-Backbone interact. energy: -0.801
local terms energy: -295.674247
where:
bonds (distance) C4'-P energy: -71.631
bonds (distance) P-C4' energy: -71.309
flat angles C4'-P-C4' energy: -59.335
flat angles P-C4'-P energy: -40.563
tors. eta vs tors. theta energy: -52.837
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: 9, replica: 10
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -779.799003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.799003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.546233 (E_RNA)
where:
Base-Base interactions energy: -499.303
where: short stacking energy: -194.826
Base-Backbone interact. energy: 5.392
local terms energy: -290.634577
where:
bonds (distance) C4'-P energy: -54.878
bonds (distance) P-C4' energy: -62.683
flat angles C4'-P-C4' energy: -66.319
flat angles P-C4'-P energy: -47.656
tors. eta vs tors. theta energy: -59.099
Dist. restrs. and SS energy: 4.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -808.639710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.639710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.285792 (E_RNA)
where:
Base-Base interactions energy: -526.890
where: short stacking energy: -199.732
Base-Backbone interact. energy: 5.396
local terms energy: -291.791561
where:
bonds (distance) C4'-P energy: -72.364
bonds (distance) P-C4' energy: -67.915
flat angles C4'-P-C4' energy: -65.895
flat angles P-C4'-P energy: -38.095
tors. eta vs tors. theta energy: -47.522
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1322.404751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.404751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.935396 (E_RNA)
where:
Base-Base interactions energy: -890.289
where: short stacking energy: -375.073
Base-Backbone interact. energy: -0.914
local terms energy: -435.732776
where:
bonds (distance) C4'-P energy: -89.277
bonds (distance) P-C4' energy: -78.442
flat angles C4'-P-C4' energy: -92.577
flat angles P-C4'-P energy: -45.174
tors. eta vs tors. theta energy: -130.263
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1261.152166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.152166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.780141 (E_RNA)
where:
Base-Base interactions energy: -852.637
where: short stacking energy: -338.318
Base-Backbone interact. energy: -1.533
local terms energy: -410.609298
where:
bonds (distance) C4'-P energy: -82.177
bonds (distance) P-C4' energy: -77.307
flat angles C4'-P-C4' energy: -78.066
flat angles P-C4'-P energy: -57.186
tors. eta vs tors. theta energy: -115.874
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1219.431777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.431777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.438621 (E_RNA)
where:
Base-Base interactions energy: -820.070
where: short stacking energy: -335.898
Base-Backbone interact. energy: -1.140
local terms energy: -402.228782
where:
bonds (distance) C4'-P energy: -77.534
bonds (distance) P-C4' energy: -85.384
flat angles C4'-P-C4' energy: -74.596
flat angles P-C4'-P energy: -47.267
tors. eta vs tors. theta energy: -117.448
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1117.854978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.854978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.150540 (E_RNA)
where:
Base-Base interactions energy: -742.031
where: short stacking energy: -297.914
Base-Backbone interact. energy: -1.323
local terms energy: -378.796451
where:
bonds (distance) C4'-P energy: -67.088
bonds (distance) P-C4' energy: -81.455
flat angles C4'-P-C4' energy: -87.485
flat angles P-C4'-P energy: -46.596
tors. eta vs tors. theta energy: -96.173
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: 5, replica: 2
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1073.421952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.421952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.958333 (E_RNA)
where:
Base-Base interactions energy: -730.376
where: short stacking energy: -299.453
Base-Backbone interact. energy: -0.787
local terms energy: -347.795345
where:
bonds (distance) C4'-P energy: -54.837
bonds (distance) P-C4' energy: -71.766
flat angles C4'-P-C4' energy: -81.739
flat angles P-C4'-P energy: -46.268
tors. eta vs tors. theta energy: -93.186
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: 6, replica: 5
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -929.477012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.477012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.168033 (E_RNA)
where:
Base-Base interactions energy: -598.702
where: short stacking energy: -224.798
Base-Backbone interact. energy: -1.592
local terms energy: -333.874307
where:
bonds (distance) C4'-P energy: -68.726
bonds (distance) P-C4' energy: -71.753
flat angles C4'-P-C4' energy: -73.182
flat angles P-C4'-P energy: -52.122
tors. eta vs tors. theta energy: -68.091
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: 7, replica: 9
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -844.915747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.915747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.632050 (E_RNA)
where:
Base-Base interactions energy: -540.883
where: short stacking energy: -231.401
Base-Backbone interact. energy: 6.819
local terms energy: -315.567999
where:
bonds (distance) C4'-P energy: -64.494
bonds (distance) P-C4' energy: -80.981
flat angles C4'-P-C4' energy: -75.113
flat angles P-C4'-P energy: -32.669
tors. eta vs tors. theta energy: -62.311
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -834.464436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.464436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.292564 (E_RNA)
where:
Base-Base interactions energy: -537.902
where: short stacking energy: -234.279
Base-Backbone interact. energy: 0.023
local terms energy: -301.413165
where:
bonds (distance) C4'-P energy: -54.659
bonds (distance) P-C4' energy: -76.322
flat angles C4'-P-C4' energy: -69.828
flat angles P-C4'-P energy: -43.151
tors. eta vs tors. theta energy: -57.453
Dist. restrs. and SS energy: 4.828 (S_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: 409
Temperature: 1.300000
Total energy: -787.689404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.689404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.658146 (E_RNA)
where:
Base-Base interactions energy: -518.857
where: short stacking energy: -208.176
Base-Backbone interact. energy: 0.646
local terms energy: -271.446386
where:
bonds (distance) C4'-P energy: -52.870
bonds (distance) P-C4' energy: -63.146
flat angles C4'-P-C4' energy: -57.046
flat angles P-C4'-P energy: -42.509
tors. eta vs tors. theta energy: -55.875
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -738.124251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.124251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.630602 (E_RNA)
where:
Base-Base interactions energy: -465.478
where: short stacking energy: -185.590
Base-Backbone interact. energy: -1.300
local terms energy: -277.852057
where:
bonds (distance) C4'-P energy: -67.712
bonds (distance) P-C4' energy: -60.701
flat angles C4'-P-C4' energy: -66.702
flat angles P-C4'-P energy: -27.378
tors. eta vs tors. theta energy: -55.360
Dist. restrs. and SS energy: 6.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1307.091149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.091149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.672805 (E_RNA)
where:
Base-Base interactions energy: -896.861
where: short stacking energy: -380.792
Base-Backbone interact. energy: 0.558
local terms energy: -414.369619
where:
bonds (distance) C4'-P energy: -74.621
bonds (distance) P-C4' energy: -70.367
flat angles C4'-P-C4' energy: -79.544
flat angles P-C4'-P energy: -61.680
tors. eta vs tors. theta energy: -128.158
Dist. restrs. and SS energy: 3.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1258.272787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.272787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.231115 (E_RNA)
where:
Base-Base interactions energy: -840.330
where: short stacking energy: -333.677
Base-Backbone interact. energy: -2.051
local terms energy: -420.850292
where:
bonds (distance) C4'-P energy: -77.226
bonds (distance) P-C4' energy: -87.292
flat angles C4'-P-C4' energy: -92.118
flat angles P-C4'-P energy: -55.458
tors. eta vs tors. theta energy: -108.757
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: 4
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1224.447650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.447650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.445391 (E_RNA)
where:
Base-Base interactions energy: -813.480
where: short stacking energy: -347.325
Base-Backbone interact. energy: -0.586
local terms energy: -414.378998
where:
bonds (distance) C4'-P energy: -71.620
bonds (distance) P-C4' energy: -66.184
flat angles C4'-P-C4' energy: -94.333
flat angles P-C4'-P energy: -62.665
tors. eta vs tors. theta energy: -119.577
Dist. restrs. and SS energy: 3.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1112.807564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.807564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.797360 (E_RNA)
where:
Base-Base interactions energy: -736.462
where: short stacking energy: -299.331
Base-Backbone interact. energy: -1.443
local terms energy: -381.892537
where:
bonds (distance) C4'-P energy: -67.682
bonds (distance) P-C4' energy: -78.104
flat angles C4'-P-C4' energy: -79.729
flat angles P-C4'-P energy: -58.097
tors. eta vs tors. theta energy: -98.281
Dist. restrs. and SS energy: 6.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1066.601114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.601114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.266936 (E_RNA)
where:
Base-Base interactions energy: -706.970
where: short stacking energy: -284.877
Base-Backbone interact. energy: -1.479
local terms energy: -362.818664
where:
bonds (distance) C4'-P energy: -82.638
bonds (distance) P-C4' energy: -68.122
flat angles C4'-P-C4' energy: -75.596
flat angles P-C4'-P energy: -46.020
tors. eta vs tors. theta energy: -90.443
Dist. restrs. and SS energy: 4.666 (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: 5
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -967.397132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.397132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.077105 (E_RNA)
where:
Base-Base interactions energy: -631.413
where: short stacking energy: -263.323
Base-Backbone interact. energy: 0.708
local terms energy: -340.371995
where:
bonds (distance) C4'-P energy: -76.551
bonds (distance) P-C4' energy: -58.681
flat angles C4'-P-C4' energy: -81.120
flat angles P-C4'-P energy: -59.641
tors. eta vs tors. theta energy: -64.380
Dist. restrs. and SS energy: 3.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -835.181542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.181542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.264555 (E_RNA)
where:
Base-Base interactions energy: -507.786
where: short stacking energy: -211.947
Base-Backbone interact. energy: -2.419
local terms energy: -330.059291
where:
bonds (distance) C4'-P energy: -72.986
bonds (distance) P-C4' energy: -68.047
flat angles C4'-P-C4' energy: -70.043
flat angles P-C4'-P energy: -56.010
tors. eta vs tors. theta energy: -62.974
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: 9
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -833.994503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.994503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.999845 (E_RNA)
where:
Base-Base interactions energy: -531.572
where: short stacking energy: -218.689
Base-Backbone interact. energy: -1.397
local terms energy: -306.030486
where:
bonds (distance) C4'-P energy: -71.942
bonds (distance) P-C4' energy: -59.890
flat angles C4'-P-C4' energy: -71.324
flat angles P-C4'-P energy: -43.851
tors. eta vs tors. theta energy: -59.024
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -817.162041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.162041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.039748 (E_RNA)
where:
Base-Base interactions energy: -516.545
where: short stacking energy: -216.394
Base-Backbone interact. energy: -0.320
local terms energy: -308.174627
where:
bonds (distance) C4'-P energy: -54.330
bonds (distance) P-C4' energy: -53.528
flat angles C4'-P-C4' energy: -79.603
flat angles P-C4'-P energy: -54.087
tors. eta vs tors. theta energy: -66.628
Dist. restrs. and SS energy: 7.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -728.564649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.564649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.557319 (E_RNA)
where:
Base-Base interactions energy: -458.194
where: short stacking energy: -190.508
Base-Backbone interact. energy: -2.916
local terms energy: -278.447246
where:
bonds (distance) C4'-P energy: -61.664
bonds (distance) P-C4' energy: -66.167
flat angles C4'-P-C4' energy: -70.873
flat angles P-C4'-P energy: -37.374
tors. eta vs tors. theta energy: -42.370
Dist. restrs. and SS energy: 10.993 (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: 6
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1332.765935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.765935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.732000 (E_RNA)
where:
Base-Base interactions energy: -909.754
where: short stacking energy: -373.716
Base-Backbone interact. energy: 2.728
local terms energy: -429.705769
where:
bonds (distance) C4'-P energy: -75.254
bonds (distance) P-C4' energy: -81.169
flat angles C4'-P-C4' energy: -83.734
flat angles P-C4'-P energy: -55.329
tors. eta vs tors. theta energy: -134.220
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1235.931903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.931903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.581923 (E_RNA)
where:
Base-Base interactions energy: -843.452
where: short stacking energy: -345.299
Base-Backbone interact. energy: 0.351
local terms energy: -396.480430
where:
bonds (distance) C4'-P energy: -68.178
bonds (distance) P-C4' energy: -70.845
flat angles C4'-P-C4' energy: -80.077
flat angles P-C4'-P energy: -62.447
tors. eta vs tors. theta energy: -114.933
Dist. restrs. and SS energy: 3.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1214.848249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.848249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.956189 (E_RNA)
where:
Base-Base interactions energy: -826.259
where: short stacking energy: -324.169
Base-Backbone interact. energy: -1.183
local terms energy: -392.513999
where:
bonds (distance) C4'-P energy: -71.374
bonds (distance) P-C4' energy: -74.974
flat angles C4'-P-C4' energy: -77.118
flat angles P-C4'-P energy: -55.564
tors. eta vs tors. theta energy: -113.483
Dist. restrs. and SS energy: 5.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1122.625314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.625314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.355944 (E_RNA)
where:
Base-Base interactions energy: -753.597
where: short stacking energy: -294.604
Base-Backbone interact. energy: -1.182
local terms energy: -375.576717
where:
bonds (distance) C4'-P energy: -66.647
bonds (distance) P-C4' energy: -76.347
flat angles C4'-P-C4' energy: -83.905
flat angles P-C4'-P energy: -54.443
tors. eta vs tors. theta energy: -94.235
Dist. restrs. and SS energy: 7.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1123.123015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.123015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.250289 (E_RNA)
where:
Base-Base interactions energy: -749.708
where: short stacking energy: -304.467
Base-Backbone interact. energy: -2.669
local terms energy: -376.872568
where:
bonds (distance) C4'-P energy: -71.756
bonds (distance) P-C4' energy: -72.006
flat angles C4'-P-C4' energy: -84.573
flat angles P-C4'-P energy: -56.079
tors. eta vs tors. theta energy: -92.458
Dist. restrs. and SS energy: 6.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -952.673536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.673536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.788014 (E_RNA)
where:
Base-Base interactions energy: -637.293
where: short stacking energy: -245.228
Base-Backbone interact. energy: -1.031
local terms energy: -317.464713
where:
bonds (distance) C4'-P energy: -63.360
bonds (distance) P-C4' energy: -65.985
flat angles C4'-P-C4' energy: -70.333
flat angles P-C4'-P energy: -51.975
tors. eta vs tors. theta energy: -65.813
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -856.988497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.988497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.400149 (E_RNA)
where:
Base-Base interactions energy: -533.650
where: short stacking energy: -220.321
Base-Backbone interact. energy: 0.122
local terms energy: -328.872052
where:
bonds (distance) C4'-P energy: -63.309
bonds (distance) P-C4' energy: -84.061
flat angles C4'-P-C4' energy: -67.540
flat angles P-C4'-P energy: -47.686
tors. eta vs tors. theta energy: -66.276
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: 8, replica: 7
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -816.820181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.820181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.089527 (E_RNA)
where:
Base-Base interactions energy: -511.206
where: short stacking energy: -201.773
Base-Backbone interact. energy: 0.879
local terms energy: -311.763078
where:
bonds (distance) C4'-P energy: -68.682
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -74.434
flat angles P-C4'-P energy: -42.742
tors. eta vs tors. theta energy: -56.150
Dist. restrs. and SS energy: 5.269 (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: 9
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -773.320167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.320167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.014356 (E_RNA)
where:
Base-Base interactions energy: -492.779
where: short stacking energy: -202.951
Base-Backbone interact. energy: 3.800
local terms energy: -289.034700
where:
bonds (distance) C4'-P energy: -60.411
bonds (distance) P-C4' energy: -63.224
flat angles C4'-P-C4' energy: -66.825
flat angles P-C4'-P energy: -43.091
tors. eta vs tors. theta energy: -55.484
Dist. restrs. and SS energy: 4.694 (S_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: 411
Temperature: 1.350000
Total energy: -769.707386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.707386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.375280 (E_RNA)
where:
Base-Base interactions energy: -516.982
where: short stacking energy: -201.498
Base-Backbone interact. energy: 1.014
local terms energy: -257.407196
where:
bonds (distance) C4'-P energy: -53.368
bonds (distance) P-C4' energy: -46.717
flat angles C4'-P-C4' energy: -65.635
flat angles P-C4'-P energy: -36.400
tors. eta vs tors. theta energy: -55.287
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: 1, replica: 6
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1323.035299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.035299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.242209 (E_RNA)
where:
Base-Base interactions energy: -876.099
where: short stacking energy: -366.682
Base-Backbone interact. energy: -0.316
local terms energy: -450.827117
where:
bonds (distance) C4'-P energy: -82.020
bonds (distance) P-C4' energy: -84.133
flat angles C4'-P-C4' energy: -94.640
flat angles P-C4'-P energy: -62.091
tors. eta vs tors. theta energy: -127.943
Dist. restrs. and SS energy: 4.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1261.911862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.911862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.683860 (E_RNA)
where:
Base-Base interactions energy: -846.777
where: short stacking energy: -352.623
Base-Backbone interact. energy: 1.887
local terms energy: -420.794417
where:
bonds (distance) C4'-P energy: -73.676
bonds (distance) P-C4' energy: -79.525
flat angles C4'-P-C4' energy: -92.713
flat angles P-C4'-P energy: -52.721
tors. eta vs tors. theta energy: -122.160
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1239.904568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.904568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.648885 (E_RNA)
where:
Base-Base interactions energy: -833.263
where: short stacking energy: -323.019
Base-Backbone interact. energy: -2.049
local terms energy: -408.337195
where:
bonds (distance) C4'-P energy: -69.762
bonds (distance) P-C4' energy: -83.111
flat angles C4'-P-C4' energy: -81.822
flat angles P-C4'-P energy: -61.429
tors. eta vs tors. theta energy: -112.214
Dist. restrs. and SS energy: 3.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1132.378002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.787966 (E_RNA)
where:
Base-Base interactions energy: -748.921
where: short stacking energy: -318.434
Base-Backbone interact. energy: 1.562
local terms energy: -388.428697
where:
bonds (distance) C4'-P energy: -70.977
bonds (distance) P-C4' energy: -86.806
flat angles C4'-P-C4' energy: -80.943
flat angles P-C4'-P energy: -47.224
tors. eta vs tors. theta energy: -102.479
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: 5, replica: 8
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1066.032789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.032789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.283117 (E_RNA)
where:
Base-Base interactions energy: -705.426
where: short stacking energy: -270.585
Base-Backbone interact. energy: -1.401
local terms energy: -364.455455
where:
bonds (distance) C4'-P energy: -67.237
bonds (distance) P-C4' energy: -90.251
flat angles C4'-P-C4' energy: -83.898
flat angles P-C4'-P energy: -37.682
tors. eta vs tors. theta energy: -85.388
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: 5
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -876.163614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.163614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.670269 (E_RNA)
where:
Base-Base interactions energy: -555.655
where: short stacking energy: -218.711
Base-Backbone interact. energy: -1.751
local terms energy: -324.263702
where:
bonds (distance) C4'-P energy: -68.500
bonds (distance) P-C4' energy: -71.048
flat angles C4'-P-C4' energy: -79.662
flat angles P-C4'-P energy: -37.543
tors. eta vs tors. theta energy: -67.511
Dist. restrs. and SS energy: 5.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -891.583556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.583556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.970082 (E_RNA)
where:
Base-Base interactions energy: -557.357
where: short stacking energy: -227.244
Base-Backbone interact. energy: -0.823
local terms energy: -338.790427
where:
bonds (distance) C4'-P energy: -69.277
bonds (distance) P-C4' energy: -67.444
flat angles C4'-P-C4' energy: -78.645
flat angles P-C4'-P energy: -53.857
tors. eta vs tors. theta energy: -69.566
Dist. restrs. and SS energy: 5.387 (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: 7
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -852.010042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.010042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.523655 (E_RNA)
where:
Base-Base interactions energy: -549.682
where: short stacking energy: -215.357
Base-Backbone interact. energy: -0.855
local terms energy: -305.987235
where:
bonds (distance) C4'-P energy: -55.968
bonds (distance) P-C4' energy: -76.333
flat angles C4'-P-C4' energy: -64.964
flat angles P-C4'-P energy: -42.093
tors. eta vs tors. theta energy: -66.629
Dist. restrs. and SS energy: 4.514 (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: 1
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -800.659858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.659858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.604871 (E_RNA)
where:
Base-Base interactions energy: -510.354
where: short stacking energy: -204.434
Base-Backbone interact. energy: 0.288
local terms energy: -294.538273
where:
bonds (distance) C4'-P energy: -61.246
bonds (distance) P-C4' energy: -61.708
flat angles C4'-P-C4' energy: -69.404
flat angles P-C4'-P energy: -40.074
tors. eta vs tors. theta energy: -62.106
Dist. restrs. and SS energy: 3.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -702.194930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.194930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.785738 (E_RNA)
where:
Base-Base interactions energy: -440.930
where: short stacking energy: -192.167
Base-Backbone interact. energy: -1.306
local terms energy: -270.550452
where:
bonds (distance) C4'-P energy: -68.325
bonds (distance) P-C4' energy: -43.543
flat angles C4'-P-C4' energy: -70.148
flat angles P-C4'-P energy: -45.713
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 10.591 (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: 6
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1330.704848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.704848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.578729 (E_RNA)
where:
Base-Base interactions energy: -876.418
where: short stacking energy: -379.075
Base-Backbone interact. energy: -0.464
local terms energy: -457.696961
where:
bonds (distance) C4'-P energy: -84.035
bonds (distance) P-C4' energy: -81.516
flat angles C4'-P-C4' energy: -96.891
flat angles P-C4'-P energy: -66.353
tors. eta vs tors. theta energy: -128.903
Dist. restrs. and SS energy: 3.874 (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: 4
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1266.973117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.973117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.512045 (E_RNA)
where:
Base-Base interactions energy: -841.306
where: short stacking energy: -346.166
Base-Backbone interact. energy: 0.133
local terms energy: -429.339532
where:
bonds (distance) C4'-P energy: -78.836
bonds (distance) P-C4' energy: -77.453
flat angles C4'-P-C4' energy: -89.499
flat angles P-C4'-P energy: -65.065
tors. eta vs tors. theta energy: -118.487
Dist. restrs. and SS energy: 3.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1213.299405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.299405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.987446 (E_RNA)
where:
Base-Base interactions energy: -832.967
where: short stacking energy: -317.259
Base-Backbone interact. energy: -0.368
local terms energy: -384.652564
where:
bonds (distance) C4'-P energy: -66.977
bonds (distance) P-C4' energy: -77.079
flat angles C4'-P-C4' energy: -75.538
flat angles P-C4'-P energy: -60.905
tors. eta vs tors. theta energy: -104.154
Dist. restrs. and SS energy: 4.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1147.140282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.140282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.788421 (E_RNA)
where:
Base-Base interactions energy: -764.935
where: short stacking energy: -303.966
Base-Backbone interact. energy: -0.734
local terms energy: -385.119942
where:
bonds (distance) C4'-P energy: -80.551
bonds (distance) P-C4' energy: -76.846
flat angles C4'-P-C4' energy: -79.896
flat angles P-C4'-P energy: -53.076
tors. eta vs tors. theta energy: -94.752
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: 5, replica: 2
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1131.796218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.796218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.955743 (E_RNA)
where:
Base-Base interactions energy: -744.284
where: short stacking energy: -297.956
Base-Backbone interact. energy: 0.467
local terms energy: -394.138820
where:
bonds (distance) C4'-P energy: -76.632
bonds (distance) P-C4' energy: -69.670
flat angles C4'-P-C4' energy: -85.882
flat angles P-C4'-P energy: -59.125
tors. eta vs tors. theta energy: -102.831
Dist. restrs. and SS energy: 6.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -918.383745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.383745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.860041 (E_RNA)
where:
Base-Base interactions energy: -605.499
where: short stacking energy: -256.288
Base-Backbone interact. energy: 0.127
local terms energy: -318.487387
where:
bonds (distance) C4'-P energy: -69.379
bonds (distance) P-C4' energy: -69.266
flat angles C4'-P-C4' energy: -69.139
flat angles P-C4'-P energy: -44.031
tors. eta vs tors. theta energy: -66.673
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -875.996827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.996827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.532450 (E_RNA)
where:
Base-Base interactions energy: -566.622
where: short stacking energy: -220.162
Base-Backbone interact. energy: -2.699
local terms energy: -312.212050
where:
bonds (distance) C4'-P energy: -63.500
bonds (distance) P-C4' energy: -66.369
flat angles C4'-P-C4' energy: -74.475
flat angles P-C4'-P energy: -42.446
tors. eta vs tors. theta energy: -65.423
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: 1
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -855.659693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.659693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.411526 (E_RNA)
where:
Base-Base interactions energy: -553.490
where: short stacking energy: -232.796
Base-Backbone interact. energy: 0.733
local terms energy: -308.653999
where:
bonds (distance) C4'-P energy: -58.307
bonds (distance) P-C4' energy: -63.434
flat angles C4'-P-C4' energy: -66.619
flat angles P-C4'-P energy: -53.062
tors. eta vs tors. theta energy: -67.233
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: 7
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -807.637873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.637873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.864074 (E_RNA)
where:
Base-Base interactions energy: -528.922
where: short stacking energy: -225.509
Base-Backbone interact. energy: -2.300
local terms energy: -281.642635
where:
bonds (distance) C4'-P energy: -69.407
bonds (distance) P-C4' energy: -55.228
flat angles C4'-P-C4' energy: -47.949
flat angles P-C4'-P energy: -44.420
tors. eta vs tors. theta energy: -64.639
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: 9
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -747.928921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.928921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.673007 (E_RNA)
where:
Base-Base interactions energy: -490.809
where: short stacking energy: -213.170
Base-Backbone interact. energy: 0.114
local terms energy: -265.977748
where:
bonds (distance) C4'-P energy: -64.664
bonds (distance) P-C4' energy: -58.890
flat angles C4'-P-C4' energy: -57.198
flat angles P-C4'-P energy: -34.384
tors. eta vs tors. theta energy: -50.842
Dist. restrs. and SS energy: 8.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1330.563751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.563751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.533769 (E_RNA)
where:
Base-Base interactions energy: -899.609
where: short stacking energy: -372.160
Base-Backbone interact. energy: 0.059
local terms energy: -434.984129
where:
bonds (distance) C4'-P energy: -79.533
bonds (distance) P-C4' energy: -79.591
flat angles C4'-P-C4' energy: -82.226
flat angles P-C4'-P energy: -65.744
tors. eta vs tors. theta energy: -127.891
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1265.379920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.379920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.739940 (E_RNA)
where:
Base-Base interactions energy: -849.986
where: short stacking energy: -352.203
Base-Backbone interact. energy: -0.991
local terms energy: -417.762399
where:
bonds (distance) C4'-P energy: -82.034
bonds (distance) P-C4' energy: -66.703
flat angles C4'-P-C4' energy: -84.992
flat angles P-C4'-P energy: -62.888
tors. eta vs tors. theta energy: -121.146
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1197.309684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.309684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.709650 (E_RNA)
where:
Base-Base interactions energy: -803.801
where: short stacking energy: -301.108
Base-Backbone interact. energy: -1.418
local terms energy: -396.490868
where:
bonds (distance) C4'-P energy: -68.833
bonds (distance) P-C4' energy: -88.901
flat angles C4'-P-C4' energy: -84.755
flat angles P-C4'-P energy: -51.061
tors. eta vs tors. theta energy: -102.940
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1136.606972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.606972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.469947 (E_RNA)
where:
Base-Base interactions energy: -777.031
where: short stacking energy: -308.671
Base-Backbone interact. energy: -4.006
local terms energy: -360.433322
where:
bonds (distance) C4'-P energy: -65.957
bonds (distance) P-C4' energy: -56.333
flat angles C4'-P-C4' energy: -77.230
flat angles P-C4'-P energy: -60.901
tors. eta vs tors. theta energy: -100.013
Dist. restrs. and SS energy: 4.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1129.896851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.896851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.755569 (E_RNA)
where:
Base-Base interactions energy: -724.415
where: short stacking energy: -293.903
Base-Backbone interact. energy: -0.938
local terms energy: -409.402459
where:
bonds (distance) C4'-P energy: -80.842
bonds (distance) P-C4' energy: -90.062
flat angles C4'-P-C4' energy: -84.988
flat angles P-C4'-P energy: -57.936
tors. eta vs tors. theta energy: -95.574
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -914.257196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.257196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.933392 (E_RNA)
where:
Base-Base interactions energy: -606.340
where: short stacking energy: -268.129
Base-Backbone interact. energy: -1.245
local terms energy: -312.348751
where:
bonds (distance) C4'-P energy: -74.907
bonds (distance) P-C4' energy: -52.999
flat angles C4'-P-C4' energy: -74.145
flat angles P-C4'-P energy: -37.907
tors. eta vs tors. theta energy: -72.391
Dist. restrs. and SS energy: 5.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -894.008801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.276909 (E_RNA)
where:
Base-Base interactions energy: -584.825
where: short stacking energy: -226.211
Base-Backbone interact. energy: -2.155
local terms energy: -311.296083
where:
bonds (distance) C4'-P energy: -56.910
bonds (distance) P-C4' energy: -64.729
flat angles C4'-P-C4' energy: -70.112
flat angles P-C4'-P energy: -49.628
tors. eta vs tors. theta energy: -69.917
Dist. restrs. and SS energy: 4.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -860.043273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.043273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.409099 (E_RNA)
where:
Base-Base interactions energy: -546.309
where: short stacking energy: -247.852
Base-Backbone interact. energy: -0.565
local terms energy: -317.535188
where:
bonds (distance) C4'-P energy: -66.348
bonds (distance) P-C4' energy: -60.980
flat angles C4'-P-C4' energy: -78.699
flat angles P-C4'-P energy: -45.470
tors. eta vs tors. theta energy: -66.039
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -806.610931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.610931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.967414 (E_RNA)
where:
Base-Base interactions energy: -498.096
where: short stacking energy: -204.604
Base-Backbone interact. energy: 0.786
local terms energy: -313.657222
where:
bonds (distance) C4'-P energy: -59.835
bonds (distance) P-C4' energy: -67.752
flat angles C4'-P-C4' energy: -74.045
flat angles P-C4'-P energy: -42.400
tors. eta vs tors. theta energy: -69.626
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -721.886916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.886916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.074404 (E_RNA)
where:
Base-Base interactions energy: -454.349
where: short stacking energy: -192.146
Base-Backbone interact. energy: 0.380
local terms energy: -277.105832
where:
bonds (distance) C4'-P energy: -58.275
bonds (distance) P-C4' energy: -73.741
flat angles C4'-P-C4' energy: -52.729
flat angles P-C4'-P energy: -43.168
tors. eta vs tors. theta energy: -49.192
Dist. restrs. and SS energy: 9.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1337.854006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.854006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.792184 (E_RNA)
where:
Base-Base interactions energy: -894.550
where: short stacking energy: -387.330
Base-Backbone interact. energy: -0.244
local terms energy: -446.998143
where:
bonds (distance) C4'-P energy: -74.278
bonds (distance) P-C4' energy: -80.870
flat angles C4'-P-C4' energy: -97.352
flat angles P-C4'-P energy: -63.532
tors. eta vs tors. theta energy: -130.965
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1266.709447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.709447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.064331 (E_RNA)
where:
Base-Base interactions energy: -848.988
where: short stacking energy: -359.013
Base-Backbone interact. energy: -0.493
local terms energy: -421.583007
where:
bonds (distance) C4'-P energy: -74.065
bonds (distance) P-C4' energy: -78.812
flat angles C4'-P-C4' energy: -85.918
flat angles P-C4'-P energy: -57.884
tors. eta vs tors. theta energy: -124.904
Dist. restrs. and SS energy: 4.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1205.354993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.354993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.832412 (E_RNA)
where:
Base-Base interactions energy: -815.173
where: short stacking energy: -309.259
Base-Backbone interact. energy: -1.162
local terms energy: -393.497691
where:
bonds (distance) C4'-P energy: -72.759
bonds (distance) P-C4' energy: -75.939
flat angles C4'-P-C4' energy: -86.009
flat angles P-C4'-P energy: -52.594
tors. eta vs tors. theta energy: -106.197
Dist. restrs. and SS energy: 4.477 (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: 8
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1136.028247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.028247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.846726 (E_RNA)
where:
Base-Base interactions energy: -760.380
where: short stacking energy: -296.450
Base-Backbone interact. energy: -1.871
local terms energy: -379.595341
where:
bonds (distance) C4'-P energy: -78.846
bonds (distance) P-C4' energy: -76.619
flat angles C4'-P-C4' energy: -79.623
flat angles P-C4'-P energy: -40.967
tors. eta vs tors. theta energy: -103.541
Dist. restrs. and SS energy: 5.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1100.953537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.953537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.338535 (E_RNA)
where:
Base-Base interactions energy: -728.094
where: short stacking energy: -287.807
Base-Backbone interact. energy: 3.091
local terms energy: -381.335412
where:
bonds (distance) C4'-P energy: -73.375
bonds (distance) P-C4' energy: -81.675
flat angles C4'-P-C4' energy: -80.685
flat angles P-C4'-P energy: -49.667
tors. eta vs tors. theta energy: -95.934
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -935.240685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.240685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.934742 (E_RNA)
where:
Base-Base interactions energy: -605.929
where: short stacking energy: -242.959
Base-Backbone interact. energy: -0.991
local terms energy: -333.014661
where:
bonds (distance) C4'-P energy: -69.719
bonds (distance) P-C4' energy: -71.635
flat angles C4'-P-C4' energy: -67.589
flat angles P-C4'-P energy: -55.407
tors. eta vs tors. theta energy: -68.665
Dist. restrs. and SS energy: 4.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -866.378015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.378015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.514220 (E_RNA)
where:
Base-Base interactions energy: -556.263
where: short stacking energy: -229.437
Base-Backbone interact. energy: 2.900
local terms energy: -317.151474
where:
bonds (distance) C4'-P energy: -65.391
bonds (distance) P-C4' energy: -58.743
flat angles C4'-P-C4' energy: -73.773
flat angles P-C4'-P energy: -52.321
tors. eta vs tors. theta energy: -66.923
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: 8, replica: 1
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -840.653128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.653128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.063021 (E_RNA)
where:
Base-Base interactions energy: -550.757
where: short stacking energy: -199.190
Base-Backbone interact. energy: -0.544
local terms energy: -293.761900
where:
bonds (distance) C4'-P energy: -63.700
bonds (distance) P-C4' energy: -54.532
flat angles C4'-P-C4' energy: -84.525
flat angles P-C4'-P energy: -42.231
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -792.181018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.181018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.358808 (E_RNA)
where:
Base-Base interactions energy: -505.083
where: short stacking energy: -201.885
Base-Backbone interact. energy: -1.651
local terms energy: -290.624198
where:
bonds (distance) C4'-P energy: -50.384
bonds (distance) P-C4' energy: -63.647
flat angles C4'-P-C4' energy: -71.009
flat angles P-C4'-P energy: -45.101
tors. eta vs tors. theta energy: -60.483
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: 10, replica: 9
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -740.075794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.075794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.616955 (E_RNA)
where:
Base-Base interactions energy: -457.018
where: short stacking energy: -180.812
Base-Backbone interact. energy: 0.391
local terms energy: -292.989423
where:
bonds (distance) C4'-P energy: -73.743
bonds (distance) P-C4' energy: -69.051
flat angles C4'-P-C4' energy: -67.063
flat angles P-C4'-P energy: -33.028
tors. eta vs tors. theta energy: -50.104
Dist. restrs. and SS energy: 9.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1336.069726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.069726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.530561 (E_RNA)
where:
Base-Base interactions energy: -901.598
where: short stacking energy: -380.542
Base-Backbone interact. energy: -0.238
local terms energy: -438.695059
where:
bonds (distance) C4'-P energy: -78.575
bonds (distance) P-C4' energy: -84.615
flat angles C4'-P-C4' energy: -91.138
flat angles P-C4'-P energy: -56.368
tors. eta vs tors. theta energy: -127.999
Dist. restrs. and SS energy: 4.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1260.725652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.725652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.404320 (E_RNA)
where:
Base-Base interactions energy: -841.468
where: short stacking energy: -341.680
Base-Backbone interact. energy: -1.738
local terms energy: -421.198663
where:
bonds (distance) C4'-P energy: -81.728
bonds (distance) P-C4' energy: -67.311
flat angles C4'-P-C4' energy: -93.624
flat angles P-C4'-P energy: -59.357
tors. eta vs tors. theta energy: -119.180
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: 3, replica: 3
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1226.360094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.360094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.165075 (E_RNA)
where:
Base-Base interactions energy: -832.062
where: short stacking energy: -316.629
Base-Backbone interact. energy: -2.164
local terms energy: -395.939197
where:
bonds (distance) C4'-P energy: -64.137
bonds (distance) P-C4' energy: -70.659
flat angles C4'-P-C4' energy: -85.181
flat angles P-C4'-P energy: -63.973
tors. eta vs tors. theta energy: -111.990
Dist. restrs. and SS energy: 3.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1152.059388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.059388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.102099 (E_RNA)
where:
Base-Base interactions energy: -788.399
where: short stacking energy: -307.063
Base-Backbone interact. energy: -0.840
local terms energy: -368.863661
where:
bonds (distance) C4'-P energy: -70.103
bonds (distance) P-C4' energy: -72.378
flat angles C4'-P-C4' energy: -76.051
flat angles P-C4'-P energy: -43.726
tors. eta vs tors. theta energy: -106.607
Dist. restrs. and SS energy: 6.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1114.696033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.696033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.670829 (E_RNA)
where:
Base-Base interactions energy: -760.127
where: short stacking energy: -314.031
Base-Backbone interact. energy: 3.959
local terms energy: -362.502460
where:
bonds (distance) C4'-P energy: -72.436
bonds (distance) P-C4' energy: -70.925
flat angles C4'-P-C4' energy: -72.806
flat angles P-C4'-P energy: -52.964
tors. eta vs tors. theta energy: -93.371
Dist. restrs. and SS energy: 3.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -957.700602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.700602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.363527 (E_RNA)
where:
Base-Base interactions energy: -623.938
where: short stacking energy: -262.408
Base-Backbone interact. energy: -0.943
local terms energy: -338.482504
where:
bonds (distance) C4'-P energy: -70.392
bonds (distance) P-C4' energy: -67.239
flat angles C4'-P-C4' energy: -67.569
flat angles P-C4'-P energy: -47.370
tors. eta vs tors. theta energy: -85.913
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: 7, replica: 1
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -869.483549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.483549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.185763 (E_RNA)
where:
Base-Base interactions energy: -549.381
where: short stacking energy: -205.203
Base-Backbone interact. energy: -0.775
local terms energy: -325.029495
where:
bonds (distance) C4'-P energy: -69.600
bonds (distance) P-C4' energy: -75.887
flat angles C4'-P-C4' energy: -71.019
flat angles P-C4'-P energy: -39.791
tors. eta vs tors. theta energy: -68.732
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: 8, replica: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -806.866530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.866530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.744166 (E_RNA)
where:
Base-Base interactions energy: -503.875
where: short stacking energy: -198.361
Base-Backbone interact. energy: 0.831
local terms energy: -312.700309
where:
bonds (distance) C4'-P energy: -66.384
bonds (distance) P-C4' energy: -62.626
flat angles C4'-P-C4' energy: -77.712
flat angles P-C4'-P energy: -58.691
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 8.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -801.256577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.256577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.993363 (E_RNA)
where:
Base-Base interactions energy: -502.294
where: short stacking energy: -208.451
Base-Backbone interact. energy: 1.094
local terms energy: -306.792544
where:
bonds (distance) C4'-P energy: -67.471
bonds (distance) P-C4' energy: -66.528
flat angles C4'-P-C4' energy: -63.039
flat angles P-C4'-P energy: -42.888
tors. eta vs tors. theta energy: -66.867
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: 9
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -739.167186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.167186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.758734 (E_RNA)
where:
Base-Base interactions energy: -485.771
where: short stacking energy: -192.412
Base-Backbone interact. energy: -0.622
local terms energy: -259.365632
where:
bonds (distance) C4'-P energy: -51.679
bonds (distance) P-C4' energy: -63.134
flat angles C4'-P-C4' energy: -48.217
flat angles P-C4'-P energy: -33.055
tors. eta vs tors. theta energy: -63.281
Dist. restrs. and SS energy: 6.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1348.731975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.731975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.693974 (E_RNA)
where:
Base-Base interactions energy: -910.920
where: short stacking energy: -375.188
Base-Backbone interact. energy: 0.986
local terms energy: -443.759508
where:
bonds (distance) C4'-P energy: -82.083
bonds (distance) P-C4' energy: -83.505
flat angles C4'-P-C4' energy: -85.809
flat angles P-C4'-P energy: -58.160
tors. eta vs tors. theta energy: -134.203
Dist. restrs. and SS energy: 4.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1297.535638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.535638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.710816 (E_RNA)
where:
Base-Base interactions energy: -856.707
where: short stacking energy: -361.177
Base-Backbone interact. energy: -0.076
local terms energy: -444.927825
where:
bonds (distance) C4'-P energy: -76.362
bonds (distance) P-C4' energy: -80.672
flat angles C4'-P-C4' energy: -95.371
flat angles P-C4'-P energy: -67.204
tors. eta vs tors. theta energy: -125.319
Dist. restrs. and SS energy: 4.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1216.822237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.822237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.163496 (E_RNA)
where:
Base-Base interactions energy: -836.935
where: short stacking energy: -333.983
Base-Backbone interact. energy: -1.031
local terms energy: -383.197868
where:
bonds (distance) C4'-P energy: -64.942
bonds (distance) P-C4' energy: -72.162
flat angles C4'-P-C4' energy: -87.708
flat angles P-C4'-P energy: -57.468
tors. eta vs tors. theta energy: -100.919
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: 4, replica: 8
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1122.550830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.550830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.435346 (E_RNA)
where:
Base-Base interactions energy: -754.378
where: short stacking energy: -319.083
Base-Backbone interact. energy: -3.017
local terms energy: -370.040019
where:
bonds (distance) C4'-P energy: -57.991
bonds (distance) P-C4' energy: -71.381
flat angles C4'-P-C4' energy: -87.854
flat angles P-C4'-P energy: -51.043
tors. eta vs tors. theta energy: -101.771
Dist. restrs. and SS energy: 4.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1072.713484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.713484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.835139 (E_RNA)
where:
Base-Base interactions energy: -699.156
where: short stacking energy: -280.837
Base-Backbone interact. energy: 1.006
local terms energy: -379.685299
where:
bonds (distance) C4'-P energy: -74.860
bonds (distance) P-C4' energy: -70.867
flat angles C4'-P-C4' energy: -83.177
flat angles P-C4'-P energy: -52.898
tors. eta vs tors. theta energy: -97.883
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -917.586856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.586856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.124797 (E_RNA)
where:
Base-Base interactions energy: -576.698
where: short stacking energy: -243.052
Base-Backbone interact. energy: -1.387
local terms energy: -342.040748
where:
bonds (distance) C4'-P energy: -67.789
bonds (distance) P-C4' energy: -68.860
flat angles C4'-P-C4' energy: -66.779
flat angles P-C4'-P energy: -58.654
tors. eta vs tors. theta energy: -79.959
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -855.024101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.024101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.638865 (E_RNA)
where:
Base-Base interactions energy: -553.247
where: short stacking energy: -195.994
Base-Backbone interact. energy: 0.845
local terms energy: -309.236647
where:
bonds (distance) C4'-P energy: -74.660
bonds (distance) P-C4' energy: -70.307
flat angles C4'-P-C4' energy: -72.052
flat angles P-C4'-P energy: -40.693
tors. eta vs tors. theta energy: -51.525
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: 8, replica: 7
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -850.677871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.677871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.152670 (E_RNA)
where:
Base-Base interactions energy: -535.151
where: short stacking energy: -218.496
Base-Backbone interact. energy: 1.827
local terms energy: -321.828619
where:
bonds (distance) C4'-P energy: -62.336
bonds (distance) P-C4' energy: -70.166
flat angles C4'-P-C4' energy: -76.423
flat angles P-C4'-P energy: -52.127
tors. eta vs tors. theta energy: -60.776
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -802.543449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.543449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.449763 (E_RNA)
where:
Base-Base interactions energy: -503.234
where: short stacking energy: -202.412
Base-Backbone interact. energy: -1.715
local terms energy: -301.500350
where:
bonds (distance) C4'-P energy: -67.695
bonds (distance) P-C4' energy: -69.386
flat angles C4'-P-C4' energy: -80.500
flat angles P-C4'-P energy: -33.155
tors. eta vs tors. theta energy: -50.764
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: 9
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -721.354524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.354524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.128513 (E_RNA)
where:
Base-Base interactions energy: -458.216
where: short stacking energy: -192.736
Base-Backbone interact. energy: 1.108
local terms energy: -274.021155
where:
bonds (distance) C4'-P energy: -71.799
bonds (distance) P-C4' energy: -60.782
flat angles C4'-P-C4' energy: -58.132
flat angles P-C4'-P energy: -34.998
tors. eta vs tors. theta energy: -48.311
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: 1, replica: 6
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1343.402952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.402952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.830659 (E_RNA)
where:
Base-Base interactions energy: -915.555
where: short stacking energy: -399.164
Base-Backbone interact. energy: 0.622
local terms energy: -432.897408
where:
bonds (distance) C4'-P energy: -78.802
bonds (distance) P-C4' energy: -74.634
flat angles C4'-P-C4' energy: -87.395
flat angles P-C4'-P energy: -58.450
tors. eta vs tors. theta energy: -133.616
Dist. restrs. and SS energy: 4.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1283.935275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.935275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.673690 (E_RNA)
where:
Base-Base interactions energy: -875.419
where: short stacking energy: -356.918
Base-Backbone interact. energy: -1.625
local terms energy: -410.629243
where:
bonds (distance) C4'-P energy: -84.642
bonds (distance) P-C4' energy: -74.375
flat angles C4'-P-C4' energy: -71.467
flat angles P-C4'-P energy: -56.083
tors. eta vs tors. theta energy: -124.063
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1203.170042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.170042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.798491 (E_RNA)
where:
Base-Base interactions energy: -819.107
where: short stacking energy: -328.241
Base-Backbone interact. energy: 1.644
local terms energy: -389.335629
where:
bonds (distance) C4'-P energy: -73.915
bonds (distance) P-C4' energy: -77.447
flat angles C4'-P-C4' energy: -76.864
flat angles P-C4'-P energy: -59.134
tors. eta vs tors. theta energy: -101.977
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1112.980169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.980169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.026594 (E_RNA)
where:
Base-Base interactions energy: -745.643
where: short stacking energy: -285.055
Base-Backbone interact. energy: 1.229
local terms energy: -372.612194
where:
bonds (distance) C4'-P energy: -69.165
bonds (distance) P-C4' energy: -67.296
flat angles C4'-P-C4' energy: -83.666
flat angles P-C4'-P energy: -55.021
tors. eta vs tors. theta energy: -97.464
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: 5, replica: 2
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1084.442084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.442084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.760330 (E_RNA)
where:
Base-Base interactions energy: -717.955
where: short stacking energy: -294.092
Base-Backbone interact. energy: -0.611
local terms energy: -370.193691
where:
bonds (distance) C4'-P energy: -67.619
bonds (distance) P-C4' energy: -64.552
flat angles C4'-P-C4' energy: -83.526
flat angles P-C4'-P energy: -52.487
tors. eta vs tors. theta energy: -102.010
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -935.509422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.509422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.352007 (E_RNA)
where:
Base-Base interactions energy: -615.888
where: short stacking energy: -245.965
Base-Backbone interact. energy: 0.289
local terms energy: -325.753371
where:
bonds (distance) C4'-P energy: -62.904
bonds (distance) P-C4' energy: -71.423
flat angles C4'-P-C4' energy: -69.872
flat angles P-C4'-P energy: -56.002
tors. eta vs tors. theta energy: -65.553
Dist. restrs. and SS energy: 5.843 (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: 1
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -837.073932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.073932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.430003 (E_RNA)
where:
Base-Base interactions energy: -537.106
where: short stacking energy: -204.389
Base-Backbone interact. energy: -0.239
local terms energy: -304.085193
where:
bonds (distance) C4'-P energy: -61.971
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -79.978
flat angles P-C4'-P energy: -38.856
tors. eta vs tors. theta energy: -57.678
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -830.112146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.112146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.117810 (E_RNA)
where:
Base-Base interactions energy: -537.461
where: short stacking energy: -215.062
Base-Backbone interact. energy: 2.077
local terms energy: -301.733336
where:
bonds (distance) C4'-P energy: -58.561
bonds (distance) P-C4' energy: -71.339
flat angles C4'-P-C4' energy: -71.577
flat angles P-C4'-P energy: -40.969
tors. eta vs tors. theta energy: -59.288
Dist. restrs. and SS energy: 7.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -792.886631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.886631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.710953 (E_RNA)
where:
Base-Base interactions energy: -519.002
where: short stacking energy: -205.151
Base-Backbone interact. energy: 2.901
local terms energy: -281.610173
where:
bonds (distance) C4'-P energy: -63.275
bonds (distance) P-C4' energy: -60.919
flat angles C4'-P-C4' energy: -63.433
flat angles P-C4'-P energy: -38.412
tors. eta vs tors. theta energy: -55.571
Dist. restrs. and SS energy: 4.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -625.698692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.698692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.660639 (E_RNA)
where:
Base-Base interactions energy: -382.250
where: short stacking energy: -160.251
Base-Backbone interact. energy: -0.936
local terms energy: -252.474307
where:
bonds (distance) C4'-P energy: -60.130
bonds (distance) P-C4' energy: -57.554
flat angles C4'-P-C4' energy: -66.391
flat angles P-C4'-P energy: -29.120
tors. eta vs tors. theta energy: -39.280
Dist. restrs. and SS energy: 9.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1348.123625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.123625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.768171 (E_RNA)
where:
Base-Base interactions energy: -918.051
where: short stacking energy: -391.435
Base-Backbone interact. energy: -0.515
local terms energy: -434.201411
where:
bonds (distance) C4'-P energy: -81.297
bonds (distance) P-C4' energy: -72.962
flat angles C4'-P-C4' energy: -86.697
flat angles P-C4'-P energy: -52.384
tors. eta vs tors. theta energy: -140.862
Dist. restrs. and SS energy: 4.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1275.271792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.271792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.126883 (E_RNA)
where:
Base-Base interactions energy: -857.620
where: short stacking energy: -354.970
Base-Backbone interact. energy: -1.599
local terms energy: -420.907376
where:
bonds (distance) C4'-P energy: -79.725
bonds (distance) P-C4' energy: -74.643
flat angles C4'-P-C4' energy: -87.844
flat angles P-C4'-P energy: -63.986
tors. eta vs tors. theta energy: -114.711
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: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1214.747085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.747085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.524021 (E_RNA)
where:
Base-Base interactions energy: -838.407
where: short stacking energy: -333.826
Base-Backbone interact. energy: 0.202
local terms energy: -381.318052
where:
bonds (distance) C4'-P energy: -68.130
bonds (distance) P-C4' energy: -67.348
flat angles C4'-P-C4' energy: -84.763
flat angles P-C4'-P energy: -55.411
tors. eta vs tors. theta energy: -105.666
Dist. restrs. and SS energy: 4.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1107.734381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.734381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.682817 (E_RNA)
where:
Base-Base interactions energy: -742.042
where: short stacking energy: -312.320
Base-Backbone interact. energy: -0.357
local terms energy: -369.283449
where:
bonds (distance) C4'-P energy: -70.951
bonds (distance) P-C4' energy: -67.728
flat angles C4'-P-C4' energy: -79.157
flat angles P-C4'-P energy: -50.235
tors. eta vs tors. theta energy: -101.213
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: 5, replica: 8
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1074.092860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.092860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.204153 (E_RNA)
where:
Base-Base interactions energy: -715.222
where: short stacking energy: -271.108
Base-Backbone interact. energy: -3.071
local terms energy: -359.911288
where:
bonds (distance) C4'-P energy: -66.786
bonds (distance) P-C4' energy: -73.269
flat angles C4'-P-C4' energy: -80.479
flat angles P-C4'-P energy: -56.825
tors. eta vs tors. theta energy: -82.552
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -958.022059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.022059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.007216 (E_RNA)
where:
Base-Base interactions energy: -632.084
where: short stacking energy: -245.082
Base-Backbone interact. energy: 1.493
local terms energy: -332.416798
where:
bonds (distance) C4'-P energy: -69.043
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -71.136
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -77.392
Dist. restrs. and SS energy: 4.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -899.541268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.541268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.553069 (E_RNA)
where:
Base-Base interactions energy: -594.293
where: short stacking energy: -224.882
Base-Backbone interact. energy: -1.218
local terms energy: -308.041492
where:
bonds (distance) C4'-P energy: -56.762
bonds (distance) P-C4' energy: -62.010
flat angles C4'-P-C4' energy: -74.225
flat angles P-C4'-P energy: -36.584
tors. eta vs tors. theta energy: -78.460
Dist. restrs. and SS energy: 4.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -812.021370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.021370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.157665 (E_RNA)
where:
Base-Base interactions energy: -516.098
where: short stacking energy: -195.935
Base-Backbone interact. energy: -1.620
local terms energy: -300.439574
where:
bonds (distance) C4'-P energy: -73.677
bonds (distance) P-C4' energy: -52.902
flat angles C4'-P-C4' energy: -73.824
flat angles P-C4'-P energy: -43.960
tors. eta vs tors. theta energy: -56.077
Dist. restrs. and SS energy: 6.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -762.314516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.314516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.190756 (E_RNA)
where:
Base-Base interactions energy: -477.417
where: short stacking energy: -197.742
Base-Backbone interact. energy: -2.021
local terms energy: -287.752811
where:
bonds (distance) C4'-P energy: -56.422
bonds (distance) P-C4' energy: -69.752
flat angles C4'-P-C4' energy: -67.888
flat angles P-C4'-P energy: -41.104
tors. eta vs tors. theta energy: -52.587
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -707.697530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.697530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.478076 (E_RNA)
where:
Base-Base interactions energy: -469.864
where: short stacking energy: -179.097
Base-Backbone interact. energy: 1.801
local terms energy: -251.415846
where:
bonds (distance) C4'-P energy: -55.808
bonds (distance) P-C4' energy: -55.916
flat angles C4'-P-C4' energy: -64.641
flat angles P-C4'-P energy: -36.631
tors. eta vs tors. theta energy: -38.419
Dist. restrs. and SS energy: 11.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1327.474524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.474524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.053341 (E_RNA)
where:
Base-Base interactions energy: -891.506
where: short stacking energy: -379.112
Base-Backbone interact. energy: -0.407
local terms energy: -440.140554
where:
bonds (distance) C4'-P energy: -77.284
bonds (distance) P-C4' energy: -78.289
flat angles C4'-P-C4' energy: -89.024
flat angles P-C4'-P energy: -63.206
tors. eta vs tors. theta energy: -132.338
Dist. restrs. and SS energy: 4.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1286.530767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.530767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.887314 (E_RNA)
where:
Base-Base interactions energy: -874.286
where: short stacking energy: -361.557
Base-Backbone interact. energy: -0.882
local terms energy: -415.720073
where:
bonds (distance) C4'-P energy: -79.237
bonds (distance) P-C4' energy: -69.396
flat angles C4'-P-C4' energy: -85.209
flat angles P-C4'-P energy: -55.730
tors. eta vs tors. theta energy: -126.148
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: 3, replica: 3
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1192.442086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.442086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.719079 (E_RNA)
where:
Base-Base interactions energy: -807.275
where: short stacking energy: -305.675
Base-Backbone interact. energy: 0.048
local terms energy: -388.491931
where:
bonds (distance) C4'-P energy: -71.163
bonds (distance) P-C4' energy: -78.547
flat angles C4'-P-C4' energy: -81.761
flat angles P-C4'-P energy: -56.896
tors. eta vs tors. theta energy: -100.125
Dist. restrs. and SS energy: 3.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1142.936310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.936310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.549925 (E_RNA)
where:
Base-Base interactions energy: -741.154
where: short stacking energy: -301.371
Base-Backbone interact. energy: 0.115
local terms energy: -406.510734
where:
bonds (distance) C4'-P energy: -71.139
bonds (distance) P-C4' energy: -84.778
flat angles C4'-P-C4' energy: -90.363
flat angles P-C4'-P energy: -47.851
tors. eta vs tors. theta energy: -112.380
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: 5, replica: 8
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1058.451294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.451294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.376973 (E_RNA)
where:
Base-Base interactions energy: -699.887
where: short stacking energy: -267.172
Base-Backbone interact. energy: -1.473
local terms energy: -362.017431
where:
bonds (distance) C4'-P energy: -68.568
bonds (distance) P-C4' energy: -80.585
flat angles C4'-P-C4' energy: -78.828
flat angles P-C4'-P energy: -47.133
tors. eta vs tors. theta energy: -86.903
Dist. restrs. and SS energy: 4.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -913.033291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.033291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.054609 (E_RNA)
where:
Base-Base interactions energy: -600.041
where: short stacking energy: -238.676
Base-Backbone interact. energy: -0.464
local terms energy: -317.549154
where:
bonds (distance) C4'-P energy: -72.370
bonds (distance) P-C4' energy: -75.077
flat angles C4'-P-C4' energy: -62.124
flat angles P-C4'-P energy: -40.456
tors. eta vs tors. theta energy: -67.523
Dist. restrs. and SS energy: 5.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -904.260703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.260703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.255626 (E_RNA)
where:
Base-Base interactions energy: -587.348
where: short stacking energy: -242.616
Base-Backbone interact. energy: -0.887
local terms energy: -322.021017
where:
bonds (distance) C4'-P energy: -70.260
bonds (distance) P-C4' energy: -81.023
flat angles C4'-P-C4' energy: -72.687
flat angles P-C4'-P energy: -36.132
tors. eta vs tors. theta energy: -61.919
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: 1
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -849.169356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.169356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.666688 (E_RNA)
where:
Base-Base interactions energy: -545.500
where: short stacking energy: -215.142
Base-Backbone interact. energy: -0.268
local terms energy: -306.898100
where:
bonds (distance) C4'-P energy: -56.303
bonds (distance) P-C4' energy: -53.682
flat angles C4'-P-C4' energy: -82.190
flat angles P-C4'-P energy: -56.943
tors. eta vs tors. theta energy: -57.781
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: 9, replica: 10
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -815.409095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.409095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.593365 (E_RNA)
where:
Base-Base interactions energy: -511.662
where: short stacking energy: -185.328
Base-Backbone interact. energy: 0.625
local terms energy: -309.556201
where:
bonds (distance) C4'-P energy: -58.975
bonds (distance) P-C4' energy: -76.663
flat angles C4'-P-C4' energy: -68.385
flat angles P-C4'-P energy: -42.805
tors. eta vs tors. theta energy: -62.727
Dist. restrs. and SS energy: 5.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -655.251237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.251237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.516328 (E_RNA)
where:
Base-Base interactions energy: -418.282
where: short stacking energy: -178.302
Base-Backbone interact. energy: -0.627
local terms energy: -249.607227
where:
bonds (distance) C4'-P energy: -53.680
bonds (distance) P-C4' energy: -59.485
flat angles C4'-P-C4' energy: -65.244
flat angles P-C4'-P energy: -25.125
tors. eta vs tors. theta energy: -46.073
Dist. restrs. and SS energy: 13.265 (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: 6
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1340.287491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.287491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.690231 (E_RNA)
where:
Base-Base interactions energy: -899.214
where: short stacking energy: -392.761
Base-Backbone interact. energy: -0.458
local terms energy: -445.018975
where:
bonds (distance) C4'-P energy: -72.938
bonds (distance) P-C4' energy: -83.440
flat angles C4'-P-C4' energy: -84.808
flat angles P-C4'-P energy: -68.001
tors. eta vs tors. theta energy: -135.832
Dist. restrs. and SS energy: 4.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1277.954804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.727531 (E_RNA)
where:
Base-Base interactions energy: -852.030
where: short stacking energy: -358.173
Base-Backbone interact. energy: -1.482
local terms energy: -428.215360
where:
bonds (distance) C4'-P energy: -87.840
bonds (distance) P-C4' energy: -73.249
flat angles C4'-P-C4' energy: -90.473
flat angles P-C4'-P energy: -59.957
tors. eta vs tors. theta energy: -116.696
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: 3, replica: 3
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1211.328589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.328589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.999808 (E_RNA)
where:
Base-Base interactions energy: -838.709
where: short stacking energy: -329.059
Base-Backbone interact. energy: -1.213
local terms energy: -375.077972
where:
bonds (distance) C4'-P energy: -72.971
bonds (distance) P-C4' energy: -56.310
flat angles C4'-P-C4' energy: -84.863
flat angles P-C4'-P energy: -53.606
tors. eta vs tors. theta energy: -107.328
Dist. restrs. and SS energy: 3.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1136.696233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.696233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.958002 (E_RNA)
where:
Base-Base interactions energy: -752.939
where: short stacking energy: -303.198
Base-Backbone interact. energy: -1.430
local terms energy: -386.589186
where:
bonds (distance) C4'-P energy: -78.260
bonds (distance) P-C4' energy: -74.860
flat angles C4'-P-C4' energy: -79.887
flat angles P-C4'-P energy: -52.270
tors. eta vs tors. theta energy: -101.312
Dist. restrs. and SS energy: 4.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1063.880622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.880622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.639538 (E_RNA)
where:
Base-Base interactions energy: -713.904
where: short stacking energy: -291.392
Base-Backbone interact. energy: -0.793
local terms energy: -353.942510
where:
bonds (distance) C4'-P energy: -71.596
bonds (distance) P-C4' energy: -62.374
flat angles C4'-P-C4' energy: -77.952
flat angles P-C4'-P energy: -46.224
tors. eta vs tors. theta energy: -95.796
Dist. restrs. and SS energy: 4.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -885.444685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.444685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.339154 (E_RNA)
where:
Base-Base interactions energy: -577.683
where: short stacking energy: -232.880
Base-Backbone interact. energy: -0.396
local terms energy: -311.259791
where:
bonds (distance) C4'-P energy: -62.313
bonds (distance) P-C4' energy: -77.950
flat angles C4'-P-C4' energy: -66.169
flat angles P-C4'-P energy: -35.856
tors. eta vs tors. theta energy: -68.971
Dist. restrs. and SS energy: 3.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -886.033381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.033381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.767375 (E_RNA)
where:
Base-Base interactions energy: -576.974
where: short stacking energy: -251.183
Base-Backbone interact. energy: -0.564
local terms energy: -313.229481
where:
bonds (distance) C4'-P energy: -68.228
bonds (distance) P-C4' energy: -64.447
flat angles C4'-P-C4' energy: -65.250
flat angles P-C4'-P energy: -42.066
tors. eta vs tors. theta energy: -73.239
Dist. restrs. and SS energy: 4.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -821.354140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.354140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.966308 (E_RNA)
where:
Base-Base interactions energy: -520.580
where: short stacking energy: -209.454
Base-Backbone interact. energy: -1.208
local terms energy: -305.177880
where:
bonds (distance) C4'-P energy: -71.528
bonds (distance) P-C4' energy: -70.470
flat angles C4'-P-C4' energy: -77.800
flat angles P-C4'-P energy: -36.748
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 5.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -791.806701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.806701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.364140 (E_RNA)
where:
Base-Base interactions energy: -493.640
where: short stacking energy: -196.300
Base-Backbone interact. energy: 0.804
local terms energy: -303.527797
where:
bonds (distance) C4'-P energy: -64.659
bonds (distance) P-C4' energy: -78.072
flat angles C4'-P-C4' energy: -74.311
flat angles P-C4'-P energy: -36.254
tors. eta vs tors. theta energy: -50.231
Dist. restrs. and SS energy: 4.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -697.710638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.710638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.732124 (E_RNA)
where:
Base-Base interactions energy: -449.229
where: short stacking energy: -170.065
Base-Backbone interact. energy: 2.580
local terms energy: -259.083513
where:
bonds (distance) C4'-P energy: -62.878
bonds (distance) P-C4' energy: -67.183
flat angles C4'-P-C4' energy: -68.814
flat angles P-C4'-P energy: -29.637
tors. eta vs tors. theta energy: -30.572
Dist. restrs. and SS energy: 8.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1349.968483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.968483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.173225 (E_RNA)
where:
Base-Base interactions energy: -915.439
where: short stacking energy: -383.442
Base-Backbone interact. energy: -0.708
local terms energy: -438.025909
where:
bonds (distance) C4'-P energy: -82.111
bonds (distance) P-C4' energy: -67.638
flat angles C4'-P-C4' energy: -90.988
flat angles P-C4'-P energy: -59.540
tors. eta vs tors. theta energy: -137.749
Dist. restrs. and SS energy: 4.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1252.331693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.331693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.480783 (E_RNA)
where:
Base-Base interactions energy: -831.767
where: short stacking energy: -339.515
Base-Backbone interact. energy: -0.980
local terms energy: -423.733313
where:
bonds (distance) C4'-P energy: -78.034
bonds (distance) P-C4' energy: -84.705
flat angles C4'-P-C4' energy: -86.069
flat angles P-C4'-P energy: -56.703
tors. eta vs tors. theta energy: -118.223
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: 422
Temperature: 1.000000
Total energy: -1192.535517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.535517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.686278 (E_RNA)
where:
Base-Base interactions energy: -808.964
where: short stacking energy: -322.598
Base-Backbone interact. energy: -0.280
local terms energy: -388.442950
where:
bonds (distance) C4'-P energy: -62.572
bonds (distance) P-C4' energy: -71.790
flat angles C4'-P-C4' energy: -92.469
flat angles P-C4'-P energy: -59.979
tors. eta vs tors. theta energy: -101.632
Dist. restrs. and SS energy: 5.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1134.042327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.042327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.586937 (E_RNA)
where:
Base-Base interactions energy: -770.161
where: short stacking energy: -302.435
Base-Backbone interact. energy: -2.033
local terms energy: -368.392652
where:
bonds (distance) C4'-P energy: -72.083
bonds (distance) P-C4' energy: -75.265
flat angles C4'-P-C4' energy: -69.492
flat angles P-C4'-P energy: -51.872
tors. eta vs tors. theta energy: -99.681
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: 8
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1048.907561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.907561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.226656 (E_RNA)
where:
Base-Base interactions energy: -714.573
where: short stacking energy: -292.457
Base-Backbone interact. energy: 2.105
local terms energy: -340.758026
where:
bonds (distance) C4'-P energy: -70.998
bonds (distance) P-C4' energy: -70.721
flat angles C4'-P-C4' energy: -72.501
flat angles P-C4'-P energy: -38.992
tors. eta vs tors. theta energy: -87.545
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: 5
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -906.896146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.896146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.381620 (E_RNA)
where:
Base-Base interactions energy: -603.680
where: short stacking energy: -247.449
Base-Backbone interact. energy: -1.669
local terms energy: -307.032650
where:
bonds (distance) C4'-P energy: -61.092
bonds (distance) P-C4' energy: -69.291
flat angles C4'-P-C4' energy: -73.040
flat angles P-C4'-P energy: -36.756
tors. eta vs tors. theta energy: -66.854
Dist. restrs. and SS energy: 5.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -867.815999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.815999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.481284 (E_RNA)
where:
Base-Base interactions energy: -577.141
where: short stacking energy: -229.822
Base-Backbone interact. energy: -1.061
local terms energy: -294.278719
where:
bonds (distance) C4'-P energy: -65.383
bonds (distance) P-C4' energy: -62.361
flat angles C4'-P-C4' energy: -70.909
flat angles P-C4'-P energy: -27.197
tors. eta vs tors. theta energy: -68.429
Dist. restrs. and SS energy: 4.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -836.828592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.828592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.898934 (E_RNA)
where:
Base-Base interactions energy: -530.305
where: short stacking energy: -223.886
Base-Backbone interact. energy: -3.011
local terms energy: -311.583346
where:
bonds (distance) C4'-P energy: -62.407
bonds (distance) P-C4' energy: -66.676
flat angles C4'-P-C4' energy: -65.568
flat angles P-C4'-P energy: -47.875
tors. eta vs tors. theta energy: -69.057
Dist. restrs. and SS energy: 8.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -774.963060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.963060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.891473 (E_RNA)
where:
Base-Base interactions energy: -506.883
where: short stacking energy: -211.850
Base-Backbone interact. energy: -0.725
local terms energy: -281.283623
where:
bonds (distance) C4'-P energy: -60.364
bonds (distance) P-C4' energy: -59.986
flat angles C4'-P-C4' energy: -69.132
flat angles P-C4'-P energy: -43.424
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 13.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -716.448708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.448708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.430239 (E_RNA)
where:
Base-Base interactions energy: -464.030
where: short stacking energy: -192.384
Base-Backbone interact. energy: -0.067
local terms energy: -262.333425
where:
bonds (distance) C4'-P energy: -61.169
bonds (distance) P-C4' energy: -55.220
flat angles C4'-P-C4' energy: -70.983
flat angles P-C4'-P energy: -30.215
tors. eta vs tors. theta energy: -44.747
Dist. restrs. and SS energy: 9.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1382.315472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1382.315472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1386.556718 (E_RNA)
where:
Base-Base interactions energy: -921.298
where: short stacking energy: -377.716
Base-Backbone interact. energy: -0.713
local terms energy: -464.545767
where:
bonds (distance) C4'-P energy: -89.728
bonds (distance) P-C4' energy: -80.853
flat angles C4'-P-C4' energy: -93.107
flat angles P-C4'-P energy: -60.128
tors. eta vs tors. theta energy: -140.729
Dist. restrs. and SS energy: 4.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1262.479499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.479499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.458722 (E_RNA)
where:
Base-Base interactions energy: -827.951
where: short stacking energy: -332.171
Base-Backbone interact. energy: -1.711
local terms energy: -437.797249
where:
bonds (distance) C4'-P energy: -88.038
bonds (distance) P-C4' energy: -77.788
flat angles C4'-P-C4' energy: -85.988
flat angles P-C4'-P energy: -63.701
tors. eta vs tors. theta energy: -122.282
Dist. restrs. and SS energy: 4.979 (S_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: 423
Temperature: 1.000000
Total energy: -1200.863076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.863076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.986220 (E_RNA)
where:
Base-Base interactions energy: -814.334
where: short stacking energy: -330.251
Base-Backbone interact. energy: -2.292
local terms energy: -388.360629
where:
bonds (distance) C4'-P energy: -82.171
bonds (distance) P-C4' energy: -67.672
flat angles C4'-P-C4' energy: -79.689
flat angles P-C4'-P energy: -47.321
tors. eta vs tors. theta energy: -111.508
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: 4, replica: 2
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1147.782954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.782954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.503319 (E_RNA)
where:
Base-Base interactions energy: -760.082
where: short stacking energy: -315.997
Base-Backbone interact. energy: -0.013
local terms energy: -391.408386
where:
bonds (distance) C4'-P energy: -78.512
bonds (distance) P-C4' energy: -78.308
flat angles C4'-P-C4' energy: -83.596
flat angles P-C4'-P energy: -39.464
tors. eta vs tors. theta energy: -111.528
Dist. restrs. and SS energy: 3.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1076.764129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.764129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.419274 (E_RNA)
where:
Base-Base interactions energy: -736.480
where: short stacking energy: -284.986
Base-Backbone interact. energy: 0.375
local terms energy: -345.314772
where:
bonds (distance) C4'-P energy: -65.273
bonds (distance) P-C4' energy: -72.207
flat angles C4'-P-C4' energy: -74.852
flat angles P-C4'-P energy: -46.522
tors. eta vs tors. theta energy: -86.461
Dist. restrs. and SS energy: 4.655 (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: 423
Temperature: 1.150000
Total energy: -942.463438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.463438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.742959 (E_RNA)
where:
Base-Base interactions energy: -609.955
where: short stacking energy: -253.650
Base-Backbone interact. energy: -1.068
local terms energy: -335.720259
where:
bonds (distance) C4'-P energy: -58.849
bonds (distance) P-C4' energy: -71.148
flat angles C4'-P-C4' energy: -78.620
flat angles P-C4'-P energy: -43.580
tors. eta vs tors. theta energy: -83.524
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: 7, replica: 7
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -957.141373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.141373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.023629 (E_RNA)
where:
Base-Base interactions energy: -614.960
where: short stacking energy: -255.029
Base-Backbone interact. energy: -0.455
local terms energy: -349.609354
where:
bonds (distance) C4'-P energy: -66.312
bonds (distance) P-C4' energy: -68.025
flat angles C4'-P-C4' energy: -87.276
flat angles P-C4'-P energy: -42.252
tors. eta vs tors. theta energy: -85.744
Dist. restrs. and SS energy: 7.882 (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: 10
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -847.379628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.379628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.033794 (E_RNA)
where:
Base-Base interactions energy: -539.605
where: short stacking energy: -219.195
Base-Backbone interact. energy: -2.045
local terms energy: -310.383984
where:
bonds (distance) C4'-P energy: -61.475
bonds (distance) P-C4' energy: -53.644
flat angles C4'-P-C4' energy: -73.512
flat angles P-C4'-P energy: -43.968
tors. eta vs tors. theta energy: -77.785
Dist. restrs. and SS energy: 4.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -774.263231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.263231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.588994 (E_RNA)
where:
Base-Base interactions energy: -472.737
where: short stacking energy: -197.999
Base-Backbone interact. energy: -1.023
local terms energy: -306.829211
where:
bonds (distance) C4'-P energy: -52.017
bonds (distance) P-C4' energy: -83.694
flat angles C4'-P-C4' energy: -70.894
flat angles P-C4'-P energy: -47.304
tors. eta vs tors. theta energy: -52.920
Dist. restrs. and SS energy: 6.326 (S_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: -722.215288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.215288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.971372 (E_RNA)
where:
Base-Base interactions energy: -461.663
where: short stacking energy: -195.929
Base-Backbone interact. energy: 3.110
local terms energy: -268.417990
where:
bonds (distance) C4'-P energy: -59.743
bonds (distance) P-C4' energy: -67.605
flat angles C4'-P-C4' energy: -65.200
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -57.143
Dist. restrs. and SS energy: 4.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1345.139796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.139796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.803042 (E_RNA)
where:
Base-Base interactions energy: -920.060
where: short stacking energy: -380.729
Base-Backbone interact. energy: 0.667
local terms energy: -429.410155
where:
bonds (distance) C4'-P energy: -80.105
bonds (distance) P-C4' energy: -77.688
flat angles C4'-P-C4' energy: -91.530
flat angles P-C4'-P energy: -53.166
tors. eta vs tors. theta energy: -126.922
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1256.732611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.732611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.271591 (E_RNA)
where:
Base-Base interactions energy: -866.307
where: short stacking energy: -357.698
Base-Backbone interact. energy: -1.122
local terms energy: -393.841637
where:
bonds (distance) C4'-P energy: -71.374
bonds (distance) P-C4' energy: -72.091
flat angles C4'-P-C4' energy: -78.582
flat angles P-C4'-P energy: -52.094
tors. eta vs tors. theta energy: -119.701
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: 3, replica: 3
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1183.324553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.324553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.375113 (E_RNA)
where:
Base-Base interactions energy: -808.766
where: short stacking energy: -317.344
Base-Backbone interact. energy: -0.294
local terms energy: -379.315551
where:
bonds (distance) C4'-P energy: -68.620
bonds (distance) P-C4' energy: -69.836
flat angles C4'-P-C4' energy: -92.965
flat angles P-C4'-P energy: -47.505
tors. eta vs tors. theta energy: -100.390
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1126.791336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.791336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.247246 (E_RNA)
where:
Base-Base interactions energy: -748.514
where: short stacking energy: -325.900
Base-Backbone interact. energy: -0.681
local terms energy: -382.052579
where:
bonds (distance) C4'-P energy: -54.946
bonds (distance) P-C4' energy: -79.472
flat angles C4'-P-C4' energy: -78.825
flat angles P-C4'-P energy: -48.483
tors. eta vs tors. theta energy: -120.328
Dist. restrs. and SS energy: 4.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1035.072527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.072527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.064057 (E_RNA)
where:
Base-Base interactions energy: -710.875
where: short stacking energy: -271.976
Base-Backbone interact. energy: -1.148
local terms energy: -329.042021
where:
bonds (distance) C4'-P energy: -65.261
bonds (distance) P-C4' energy: -62.159
flat angles C4'-P-C4' energy: -66.947
flat angles P-C4'-P energy: -46.209
tors. eta vs tors. theta energy: -88.466
Dist. restrs. and SS energy: 5.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -971.307763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.307763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.634027 (E_RNA)
where:
Base-Base interactions energy: -626.762
where: short stacking energy: -267.388
Base-Backbone interact. energy: -0.936
local terms energy: -348.935352
where:
bonds (distance) C4'-P energy: -71.937
bonds (distance) P-C4' energy: -80.418
flat angles C4'-P-C4' energy: -70.770
flat angles P-C4'-P energy: -39.541
tors. eta vs tors. theta energy: -86.270
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: 7, replica: 7
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -905.092214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.092214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.332885 (E_RNA)
where:
Base-Base interactions energy: -572.206
where: short stacking energy: -230.805
Base-Backbone interact. energy: 1.752
local terms energy: -340.878726
where:
bonds (distance) C4'-P energy: -64.658
bonds (distance) P-C4' energy: -79.638
flat angles C4'-P-C4' energy: -75.824
flat angles P-C4'-P energy: -45.403
tors. eta vs tors. theta energy: -75.356
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -857.055761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.055761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.830313 (E_RNA)
where:
Base-Base interactions energy: -526.929
where: short stacking energy: -207.554
Base-Backbone interact. energy: -0.970
local terms energy: -332.931427
where:
bonds (distance) C4'-P energy: -70.685
bonds (distance) P-C4' energy: -78.815
flat angles C4'-P-C4' energy: -65.008
flat angles P-C4'-P energy: -50.997
tors. eta vs tors. theta energy: -67.426
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -781.645978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.645978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.791086 (E_RNA)
where:
Base-Base interactions energy: -495.752
where: short stacking energy: -195.438
Base-Backbone interact. energy: 0.643
local terms energy: -293.681772
where:
bonds (distance) C4'-P energy: -70.169
bonds (distance) P-C4' energy: -65.701
flat angles C4'-P-C4' energy: -73.419
flat angles P-C4'-P energy: -43.924
tors. eta vs tors. theta energy: -40.468
Dist. restrs. and SS energy: 7.145 (S_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: 424
Temperature: 1.350000
Total energy: -694.563468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.563468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.368209 (E_RNA)
where:
Base-Base interactions energy: -431.332
where: short stacking energy: -178.927
Base-Backbone interact. energy: -1.672
local terms energy: -265.363932
where:
bonds (distance) C4'-P energy: -57.275
bonds (distance) P-C4' energy: -64.852
flat angles C4'-P-C4' energy: -66.461
flat angles P-C4'-P energy: -33.327
tors. eta vs tors. theta energy: -43.449
Dist. restrs. and SS energy: 3.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1318.507700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.507700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.651279 (E_RNA)
where:
Base-Base interactions energy: -885.834
where: short stacking energy: -366.373
Base-Backbone interact. energy: -0.581
local terms energy: -435.236359
where:
bonds (distance) C4'-P energy: -69.015
bonds (distance) P-C4' energy: -79.290
flat angles C4'-P-C4' energy: -94.636
flat angles P-C4'-P energy: -63.495
tors. eta vs tors. theta energy: -128.800
Dist. restrs. and SS energy: 3.144 (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: 4
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1249.294044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.294044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.062295 (E_RNA)
where:
Base-Base interactions energy: -869.473
where: short stacking energy: -344.174
Base-Backbone interact. energy: -0.881
local terms energy: -382.708101
where:
bonds (distance) C4'-P energy: -68.473
bonds (distance) P-C4' energy: -67.503
flat angles C4'-P-C4' energy: -81.930
flat angles P-C4'-P energy: -51.743
tors. eta vs tors. theta energy: -113.059
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1204.901106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.901106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.250447 (E_RNA)
where:
Base-Base interactions energy: -819.776
where: short stacking energy: -317.263
Base-Backbone interact. energy: -0.015
local terms energy: -389.459155
where:
bonds (distance) C4'-P energy: -72.499
bonds (distance) P-C4' energy: -80.991
flat angles C4'-P-C4' energy: -72.086
flat angles P-C4'-P energy: -55.605
tors. eta vs tors. theta energy: -108.278
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: 4, replica: 2
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1125.190906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.190906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.154816 (E_RNA)
where:
Base-Base interactions energy: -738.890
where: short stacking energy: -309.792
Base-Backbone interact. energy: 3.098
local terms energy: -393.363718
where:
bonds (distance) C4'-P energy: -71.926
bonds (distance) P-C4' energy: -77.355
flat angles C4'-P-C4' energy: -81.149
flat angles P-C4'-P energy: -65.113
tors. eta vs tors. theta energy: -97.821
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: 5, replica: 8
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1049.591901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.591901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.458220 (E_RNA)
where:
Base-Base interactions energy: -702.231
where: short stacking energy: -267.442
Base-Backbone interact. energy: 0.404
local terms energy: -351.631399
where:
bonds (distance) C4'-P energy: -61.794
bonds (distance) P-C4' energy: -69.033
flat angles C4'-P-C4' energy: -82.212
flat angles P-C4'-P energy: -48.716
tors. eta vs tors. theta energy: -89.878
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -996.137733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.137733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.832032 (E_RNA)
where:
Base-Base interactions energy: -661.355
where: short stacking energy: -264.350
Base-Backbone interact. energy: -0.924
local terms energy: -338.552849
where:
bonds (distance) C4'-P energy: -71.710
bonds (distance) P-C4' energy: -63.356
flat angles C4'-P-C4' energy: -63.567
flat angles P-C4'-P energy: -54.136
tors. eta vs tors. theta energy: -85.784
Dist. restrs. and SS energy: 4.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -912.773619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.773619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.510009 (E_RNA)
where:
Base-Base interactions energy: -582.779
where: short stacking energy: -242.049
Base-Backbone interact. energy: -3.372
local terms energy: -331.358925
where:
bonds (distance) C4'-P energy: -59.919
bonds (distance) P-C4' energy: -76.827
flat angles C4'-P-C4' energy: -71.211
flat angles P-C4'-P energy: -45.533
tors. eta vs tors. theta energy: -77.869
Dist. restrs. and SS energy: 4.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -826.674224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.674224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.239396 (E_RNA)
where:
Base-Base interactions energy: -536.103
where: short stacking energy: -230.413
Base-Backbone interact. energy: 1.893
local terms energy: -298.029341
where:
bonds (distance) C4'-P energy: -76.841
bonds (distance) P-C4' energy: -57.631
flat angles C4'-P-C4' energy: -57.290
flat angles P-C4'-P energy: -46.698
tors. eta vs tors. theta energy: -59.570
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: 9, replica: 9
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -679.243632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.243632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.771022 (E_RNA)
where:
Base-Base interactions energy: -419.324
where: short stacking energy: -171.425
Base-Backbone interact. energy: -0.547
local terms energy: -267.899269
where:
bonds (distance) C4'-P energy: -56.749
bonds (distance) P-C4' energy: -67.775
flat angles C4'-P-C4' energy: -65.838
flat angles P-C4'-P energy: -35.298
tors. eta vs tors. theta energy: -42.240
Dist. restrs. and SS energy: 8.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -728.371095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.371095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.832326 (E_RNA)
where:
Base-Base interactions energy: -477.470
where: short stacking energy: -184.110
Base-Backbone interact. energy: 0.696
local terms energy: -255.058076
where:
bonds (distance) C4'-P energy: -55.272
bonds (distance) P-C4' energy: -68.286
flat angles C4'-P-C4' energy: -55.581
flat angles P-C4'-P energy: -35.842
tors. eta vs tors. theta energy: -40.077
Dist. restrs. and SS energy: 3.461 (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: 6
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1340.548556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.548556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.725086 (E_RNA)
where:
Base-Base interactions energy: -904.931
where: short stacking energy: -370.413
Base-Backbone interact. energy: -1.209
local terms energy: -437.585148
where:
bonds (distance) C4'-P energy: -74.703
bonds (distance) P-C4' energy: -74.522
flat angles C4'-P-C4' energy: -92.496
flat angles P-C4'-P energy: -69.928
tors. eta vs tors. theta energy: -125.937
Dist. restrs. and SS energy: 3.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1287.743422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.743422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.707667 (E_RNA)
where:
Base-Base interactions energy: -867.589
where: short stacking energy: -360.592
Base-Backbone interact. energy: 3.281
local terms energy: -427.400243
where:
bonds (distance) C4'-P energy: -78.717
bonds (distance) P-C4' energy: -77.017
flat angles C4'-P-C4' energy: -88.019
flat angles P-C4'-P energy: -63.555
tors. eta vs tors. theta energy: -120.092
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: 3, replica: 3
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1200.393606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.393606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.994682 (E_RNA)
where:
Base-Base interactions energy: -796.665
where: short stacking energy: -314.994
Base-Backbone interact. energy: -2.120
local terms energy: -406.209905
where:
bonds (distance) C4'-P energy: -73.300
bonds (distance) P-C4' energy: -88.353
flat angles C4'-P-C4' energy: -83.240
flat angles P-C4'-P energy: -57.259
tors. eta vs tors. theta energy: -104.058
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1152.013135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.013135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.722664 (E_RNA)
where:
Base-Base interactions energy: -768.170
where: short stacking energy: -312.069
Base-Backbone interact. energy: -0.884
local terms energy: -388.669192
where:
bonds (distance) C4'-P energy: -78.492
bonds (distance) P-C4' energy: -78.873
flat angles C4'-P-C4' energy: -76.369
flat angles P-C4'-P energy: -47.412
tors. eta vs tors. theta energy: -107.525
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: 5, replica: 8
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1060.848459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.848459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.889073 (E_RNA)
where:
Base-Base interactions energy: -717.908
where: short stacking energy: -286.631
Base-Backbone interact. energy: -0.020
local terms energy: -347.961011
where:
bonds (distance) C4'-P energy: -72.262
bonds (distance) P-C4' energy: -72.877
flat angles C4'-P-C4' energy: -72.007
flat angles P-C4'-P energy: -41.634
tors. eta vs tors. theta energy: -89.182
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: 5
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -971.477250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.477250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.118155 (E_RNA)
where:
Base-Base interactions energy: -646.624
where: short stacking energy: -250.324
Base-Backbone interact. energy: 0.215
local terms energy: -330.708978
where:
bonds (distance) C4'-P energy: -50.740
bonds (distance) P-C4' energy: -71.169
flat angles C4'-P-C4' energy: -87.068
flat angles P-C4'-P energy: -40.505
tors. eta vs tors. theta energy: -81.228
Dist. restrs. and SS energy: 5.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -908.791064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.791064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.520356 (E_RNA)
where:
Base-Base interactions energy: -586.113
where: short stacking energy: -243.774
Base-Backbone interact. energy: 1.632
local terms energy: -328.039293
where:
bonds (distance) C4'-P energy: -67.859
bonds (distance) P-C4' energy: -71.521
flat angles C4'-P-C4' energy: -67.155
flat angles P-C4'-P energy: -46.850
tors. eta vs tors. theta energy: -74.655
Dist. restrs. and SS energy: 3.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -842.580107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.580107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.816688 (E_RNA)
where:
Base-Base interactions energy: -550.029
where: short stacking energy: -223.346
Base-Backbone interact. energy: 3.606
local terms energy: -301.394009
where:
bonds (distance) C4'-P energy: -58.234
bonds (distance) P-C4' energy: -71.822
flat angles C4'-P-C4' energy: -66.847
flat angles P-C4'-P energy: -40.259
tors. eta vs tors. theta energy: -64.232
Dist. restrs. and SS energy: 5.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -746.469702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.469702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.445344 (E_RNA)
where:
Base-Base interactions energy: -462.443
where: short stacking energy: -177.671
Base-Backbone interact. energy: -1.482
local terms energy: -288.520024
where:
bonds (distance) C4'-P energy: -62.613
bonds (distance) P-C4' energy: -65.634
flat angles C4'-P-C4' energy: -64.997
flat angles P-C4'-P energy: -44.197
tors. eta vs tors. theta energy: -51.079
Dist. restrs. and SS energy: 5.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -715.538240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.538240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.679164 (E_RNA)
where:
Base-Base interactions energy: -476.045
where: short stacking energy: -182.548
Base-Backbone interact. energy: -1.393
local terms energy: -246.241002
where:
bonds (distance) C4'-P energy: -48.022
bonds (distance) P-C4' energy: -50.040
flat angles C4'-P-C4' energy: -67.605
flat angles P-C4'-P energy: -33.951
tors. eta vs tors. theta energy: -46.622
Dist. restrs. and SS energy: 8.141 (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: 6
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1322.040575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.040575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.294536 (E_RNA)
where:
Base-Base interactions energy: -896.428
where: short stacking energy: -362.768
Base-Backbone interact. energy: -1.214
local terms energy: -429.652048
where:
bonds (distance) C4'-P energy: -73.656
bonds (distance) P-C4' energy: -86.059
flat angles C4'-P-C4' energy: -85.048
flat angles P-C4'-P energy: -60.384
tors. eta vs tors. theta energy: -124.505
Dist. restrs. and SS energy: 5.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1278.085689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.085689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.921651 (E_RNA)
where:
Base-Base interactions energy: -873.524
where: short stacking energy: -356.906
Base-Backbone interact. energy: 0.754
local terms energy: -409.152048
where:
bonds (distance) C4'-P energy: -76.013
bonds (distance) P-C4' energy: -73.761
flat angles C4'-P-C4' energy: -90.033
flat angles P-C4'-P energy: -55.107
tors. eta vs tors. theta energy: -114.238
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1222.945239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.945239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.814102 (E_RNA)
where:
Base-Base interactions energy: -854.407
where: short stacking energy: -336.309
Base-Backbone interact. energy: -0.490
local terms energy: -372.916300
where:
bonds (distance) C4'-P energy: -64.674
bonds (distance) P-C4' energy: -84.068
flat angles C4'-P-C4' energy: -85.174
flat angles P-C4'-P energy: -38.937
tors. eta vs tors. theta energy: -100.063
Dist. restrs. and SS energy: 4.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1136.179937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.179937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.536322 (E_RNA)
where:
Base-Base interactions energy: -747.832
where: short stacking energy: -313.743
Base-Backbone interact. energy: -3.028
local terms energy: -389.675705
where:
bonds (distance) C4'-P energy: -67.763
bonds (distance) P-C4' energy: -73.744
flat angles C4'-P-C4' energy: -81.705
flat angles P-C4'-P energy: -60.341
tors. eta vs tors. theta energy: -106.123
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1073.236316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.236316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.958694 (E_RNA)
where:
Base-Base interactions energy: -721.503
where: short stacking energy: -279.498
Base-Backbone interact. energy: 0.813
local terms energy: -356.269454
where:
bonds (distance) C4'-P energy: -67.333
bonds (distance) P-C4' energy: -77.345
flat angles C4'-P-C4' energy: -77.275
flat angles P-C4'-P energy: -46.477
tors. eta vs tors. theta energy: -87.839
Dist. restrs. and SS energy: 3.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -976.969977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.969977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.140858 (E_RNA)
where:
Base-Base interactions energy: -621.450
where: short stacking energy: -256.013
Base-Backbone interact. energy: -2.127
local terms energy: -358.564125
where:
bonds (distance) C4'-P energy: -74.771
bonds (distance) P-C4' energy: -72.628
flat angles C4'-P-C4' energy: -82.374
flat angles P-C4'-P energy: -54.278
tors. eta vs tors. theta energy: -74.513
Dist. restrs. and SS energy: 5.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -933.908032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.908032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.597733 (E_RNA)
where:
Base-Base interactions energy: -586.189
where: short stacking energy: -250.089
Base-Backbone interact. energy: -0.639
local terms energy: -353.769644
where:
bonds (distance) C4'-P energy: -77.692
bonds (distance) P-C4' energy: -73.687
flat angles C4'-P-C4' energy: -65.747
flat angles P-C4'-P energy: -45.033
tors. eta vs tors. theta energy: -91.610
Dist. restrs. and SS energy: 6.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -827.831014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.831014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.211068 (E_RNA)
where:
Base-Base interactions energy: -535.520
where: short stacking energy: -209.850
Base-Backbone interact. energy: -0.399
local terms energy: -295.292211
where:
bonds (distance) C4'-P energy: -48.446
bonds (distance) P-C4' energy: -73.499
flat angles C4'-P-C4' energy: -71.500
flat angles P-C4'-P energy: -40.818
tors. eta vs tors. theta energy: -61.028
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: 9, replica: 1
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -809.124423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.124423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.496747 (E_RNA)
where:
Base-Base interactions energy: -507.102
where: short stacking energy: -197.167
Base-Backbone interact. energy: -0.682
local terms energy: -305.713288
where:
bonds (distance) C4'-P energy: -69.521
bonds (distance) P-C4' energy: -70.602
flat angles C4'-P-C4' energy: -69.182
flat angles P-C4'-P energy: -37.565
tors. eta vs tors. theta energy: -58.844
Dist. restrs. and SS energy: 4.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -781.375751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.375751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.362539 (E_RNA)
where:
Base-Base interactions energy: -520.075
where: short stacking energy: -191.291
Base-Backbone interact. energy: 5.211
local terms energy: -270.498650
where:
bonds (distance) C4'-P energy: -53.486
bonds (distance) P-C4' energy: -50.962
flat angles C4'-P-C4' energy: -77.863
flat angles P-C4'-P energy: -33.915
tors. eta vs tors. theta energy: -54.273
Dist. restrs. and SS energy: 3.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1309.841813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.841813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.234611 (E_RNA)
where:
Base-Base interactions energy: -876.376
where: short stacking energy: -371.179
Base-Backbone interact. energy: -0.642
local terms energy: -437.216395
where:
bonds (distance) C4'-P energy: -82.167
bonds (distance) P-C4' energy: -70.759
flat angles C4'-P-C4' energy: -90.524
flat angles P-C4'-P energy: -65.216
tors. eta vs tors. theta energy: -128.551
Dist. restrs. and SS energy: 4.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1305.532981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.532981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.534120 (E_RNA)
where:
Base-Base interactions energy: -869.689
where: short stacking energy: -358.341
Base-Backbone interact. energy: 1.227
local terms energy: -441.071562
where:
bonds (distance) C4'-P energy: -78.766
bonds (distance) P-C4' energy: -85.808
flat angles C4'-P-C4' energy: -86.354
flat angles P-C4'-P energy: -68.540
tors. eta vs tors. theta energy: -121.605
Dist. restrs. and SS energy: 4.001 (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: 3
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1227.859096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.859096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.891231 (E_RNA)
where:
Base-Base interactions energy: -851.599
where: short stacking energy: -324.303
Base-Backbone interact. energy: -0.496
local terms energy: -379.796055
where:
bonds (distance) C4'-P energy: -76.328
bonds (distance) P-C4' energy: -70.675
flat angles C4'-P-C4' energy: -74.859
flat angles P-C4'-P energy: -48.013
tors. eta vs tors. theta energy: -109.922
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1117.687321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.687321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.022570 (E_RNA)
where:
Base-Base interactions energy: -741.191
where: short stacking energy: -299.809
Base-Backbone interact. energy: -0.245
local terms energy: -380.587286
where:
bonds (distance) C4'-P energy: -67.103
bonds (distance) P-C4' energy: -79.239
flat angles C4'-P-C4' energy: -80.838
flat angles P-C4'-P energy: -57.036
tors. eta vs tors. theta energy: -96.371
Dist. restrs. and SS energy: 4.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1081.051846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.051846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.076682 (E_RNA)
where:
Base-Base interactions energy: -716.780
where: short stacking energy: -291.577
Base-Backbone interact. energy: 0.230
local terms energy: -368.526695
where:
bonds (distance) C4'-P energy: -74.512
bonds (distance) P-C4' energy: -79.032
flat angles C4'-P-C4' energy: -71.072
flat angles P-C4'-P energy: -50.924
tors. eta vs tors. theta energy: -92.986
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: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -955.839901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.839901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.002857 (E_RNA)
where:
Base-Base interactions energy: -626.689
where: short stacking energy: -255.705
Base-Backbone interact. energy: 1.312
local terms energy: -334.626270
where:
bonds (distance) C4'-P energy: -71.717
bonds (distance) P-C4' energy: -70.722
flat angles C4'-P-C4' energy: -74.890
flat angles P-C4'-P energy: -40.500
tors. eta vs tors. theta energy: -76.798
Dist. restrs. and SS energy: 4.163 (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: 428
Temperature: 1.200000
Total energy: -911.254094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.254094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.512996 (E_RNA)
where:
Base-Base interactions energy: -604.824
where: short stacking energy: -244.960
Base-Backbone interact. energy: -2.047
local terms energy: -307.641470
where:
bonds (distance) C4'-P energy: -67.188
bonds (distance) P-C4' energy: -62.550
flat angles C4'-P-C4' energy: -63.174
flat angles P-C4'-P energy: -37.328
tors. eta vs tors. theta energy: -77.401
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: 8, replica: 10
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -841.115218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.115218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.863698 (E_RNA)
where:
Base-Base interactions energy: -550.113
where: short stacking energy: -223.039
Base-Backbone interact. energy: 3.759
local terms energy: -299.509919
where:
bonds (distance) C4'-P energy: -62.472
bonds (distance) P-C4' energy: -56.481
flat angles C4'-P-C4' energy: -74.184
flat angles P-C4'-P energy: -51.385
tors. eta vs tors. theta energy: -54.987
Dist. restrs. and SS energy: 4.748 (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: 9
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -837.956707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.956707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.989900 (E_RNA)
where:
Base-Base interactions energy: -553.008
where: short stacking energy: -221.973
Base-Backbone interact. energy: -2.111
local terms energy: -286.870894
where:
bonds (distance) C4'-P energy: -57.959
bonds (distance) P-C4' energy: -69.819
flat angles C4'-P-C4' energy: -67.316
flat angles P-C4'-P energy: -34.510
tors. eta vs tors. theta energy: -57.267
Dist. restrs. and SS energy: 4.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -762.321855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.321855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.920477 (E_RNA)
where:
Base-Base interactions energy: -483.861
where: short stacking energy: -194.712
Base-Backbone interact. energy: -1.429
local terms energy: -281.630672
where:
bonds (distance) C4'-P energy: -65.361
bonds (distance) P-C4' energy: -71.540
flat angles C4'-P-C4' energy: -53.441
flat angles P-C4'-P energy: -37.522
tors. eta vs tors. theta energy: -53.768
Dist. restrs. and SS energy: 4.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1326.661277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.661277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.591746 (E_RNA)
where:
Base-Base interactions energy: -895.491
where: short stacking energy: -391.635
Base-Backbone interact. energy: 0.789
local terms energy: -435.889544
where:
bonds (distance) C4'-P energy: -82.554
bonds (distance) P-C4' energy: -70.124
flat angles C4'-P-C4' energy: -91.738
flat angles P-C4'-P energy: -62.299
tors. eta vs tors. theta energy: -129.175
Dist. restrs. and SS energy: 3.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1285.691296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.691296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.983592 (E_RNA)
where:
Base-Base interactions energy: -866.814
where: short stacking energy: -364.161
Base-Backbone interact. energy: -0.078
local terms energy: -423.091740
where:
bonds (distance) C4'-P energy: -69.752
bonds (distance) P-C4' energy: -84.780
flat angles C4'-P-C4' energy: -85.714
flat angles P-C4'-P energy: -58.941
tors. eta vs tors. theta energy: -123.905
Dist. restrs. and SS energy: 4.292 (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: 3
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1194.300062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.300062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.520130 (E_RNA)
where:
Base-Base interactions energy: -791.807
where: short stacking energy: -312.634
Base-Backbone interact. energy: -0.396
local terms energy: -406.317880
where:
bonds (distance) C4'-P energy: -73.807
bonds (distance) P-C4' energy: -84.310
flat angles C4'-P-C4' energy: -82.464
flat angles P-C4'-P energy: -62.601
tors. eta vs tors. theta energy: -103.136
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1125.310350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.310350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.582909 (E_RNA)
where:
Base-Base interactions energy: -738.902
where: short stacking energy: -312.357
Base-Backbone interact. energy: -1.280
local terms energy: -389.401572
where:
bonds (distance) C4'-P energy: -76.528
bonds (distance) P-C4' energy: -68.113
flat angles C4'-P-C4' energy: -85.458
flat angles P-C4'-P energy: -56.101
tors. eta vs tors. theta energy: -103.201
Dist. restrs. and SS energy: 4.273 (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: 8
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1064.576513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.576513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.224143 (E_RNA)
where:
Base-Base interactions energy: -705.360
where: short stacking energy: -280.856
Base-Backbone interact. energy: -0.018
local terms energy: -363.845958
where:
bonds (distance) C4'-P energy: -72.114
bonds (distance) P-C4' energy: -73.858
flat angles C4'-P-C4' energy: -78.073
flat angles P-C4'-P energy: -63.861
tors. eta vs tors. theta energy: -75.939
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -934.221457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.221457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.235234 (E_RNA)
where:
Base-Base interactions energy: -598.575
where: short stacking energy: -250.606
Base-Backbone interact. energy: -0.799
local terms energy: -341.861237
where:
bonds (distance) C4'-P energy: -72.441
bonds (distance) P-C4' energy: -68.988
flat angles C4'-P-C4' energy: -73.541
flat angles P-C4'-P energy: -40.743
tors. eta vs tors. theta energy: -86.148
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: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -874.333330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.333330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.506861 (E_RNA)
where:
Base-Base interactions energy: -550.879
where: short stacking energy: -224.883
Base-Backbone interact. energy: -0.174
local terms energy: -327.453857
where:
bonds (distance) C4'-P energy: -53.142
bonds (distance) P-C4' energy: -68.525
flat angles C4'-P-C4' energy: -88.108
flat angles P-C4'-P energy: -43.230
tors. eta vs tors. theta energy: -74.449
Dist. restrs. and SS energy: 4.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -812.689433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.689433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.092941 (E_RNA)
where:
Base-Base interactions energy: -518.312
where: short stacking energy: -201.620
Base-Backbone interact. energy: -0.156
local terms energy: -298.625009
where:
bonds (distance) C4'-P energy: -63.348
bonds (distance) P-C4' energy: -67.826
flat angles C4'-P-C4' energy: -57.903
flat angles P-C4'-P energy: -49.545
tors. eta vs tors. theta energy: -60.002
Dist. restrs. and SS energy: 4.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -776.122039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.122039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.753954 (E_RNA)
where:
Base-Base interactions energy: -502.819
where: short stacking energy: -208.781
Base-Backbone interact. energy: 2.239
local terms energy: -282.173722
where:
bonds (distance) C4'-P energy: -51.582
bonds (distance) P-C4' energy: -68.037
flat angles C4'-P-C4' energy: -59.324
flat angles P-C4'-P energy: -51.397
tors. eta vs tors. theta energy: -51.832
Dist. restrs. and SS energy: 6.632 (S_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: -757.035092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.035092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.450804 (E_RNA)
where:
Base-Base interactions energy: -487.407
where: short stacking energy: -191.749
Base-Backbone interact. energy: 1.853
local terms energy: -276.897358
where:
bonds (distance) C4'-P energy: -54.464
bonds (distance) P-C4' energy: -68.473
flat angles C4'-P-C4' energy: -65.547
flat angles P-C4'-P energy: -43.096
tors. eta vs tors. theta energy: -45.317
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1325.565433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.565433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.610626 (E_RNA)
where:
Base-Base interactions energy: -892.786
where: short stacking energy: -379.592
Base-Backbone interact. energy: -0.219
local terms energy: -436.604976
where:
bonds (distance) C4'-P energy: -80.264
bonds (distance) P-C4' energy: -80.483
flat angles C4'-P-C4' energy: -91.918
flat angles P-C4'-P energy: -55.334
tors. eta vs tors. theta energy: -128.606
Dist. restrs. and SS energy: 4.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1270.200866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.200866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.557345 (E_RNA)
where:
Base-Base interactions energy: -848.257
where: short stacking energy: -347.407
Base-Backbone interact. energy: -1.694
local terms energy: -424.606024
where:
bonds (distance) C4'-P energy: -78.966
bonds (distance) P-C4' energy: -87.935
flat angles C4'-P-C4' energy: -82.011
flat angles P-C4'-P energy: -54.489
tors. eta vs tors. theta energy: -121.205
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1210.327771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.327771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.795047 (E_RNA)
where:
Base-Base interactions energy: -827.745
where: short stacking energy: -328.053
Base-Backbone interact. energy: -0.307
local terms energy: -385.742673
where:
bonds (distance) C4'-P energy: -71.771
bonds (distance) P-C4' energy: -70.765
flat angles C4'-P-C4' energy: -78.236
flat angles P-C4'-P energy: -55.124
tors. eta vs tors. theta energy: -109.847
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: 4, replica: 2
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1103.803247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.803247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.405055 (E_RNA)
where:
Base-Base interactions energy: -709.574
where: short stacking energy: -291.679
Base-Backbone interact. energy: -0.910
local terms energy: -396.920767
where:
bonds (distance) C4'-P energy: -70.957
bonds (distance) P-C4' energy: -82.300
flat angles C4'-P-C4' energy: -80.658
flat angles P-C4'-P energy: -62.591
tors. eta vs tors. theta energy: -100.416
Dist. restrs. and SS energy: 3.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1069.031331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.031331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.273841 (E_RNA)
where:
Base-Base interactions energy: -705.618
where: short stacking energy: -270.808
Base-Backbone interact. energy: 0.919
local terms energy: -368.575009
where:
bonds (distance) C4'-P energy: -67.673
bonds (distance) P-C4' energy: -66.323
flat angles C4'-P-C4' energy: -89.756
flat angles P-C4'-P energy: -56.474
tors. eta vs tors. theta energy: -88.349
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: 6, replica: 5
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -913.236058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.236058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.375320 (E_RNA)
where:
Base-Base interactions energy: -592.292
where: short stacking energy: -251.955
Base-Backbone interact. energy: -1.685
local terms energy: -328.398736
where:
bonds (distance) C4'-P energy: -72.910
bonds (distance) P-C4' energy: -72.400
flat angles C4'-P-C4' energy: -56.270
flat angles P-C4'-P energy: -53.671
tors. eta vs tors. theta energy: -73.147
Dist. restrs. and SS energy: 9.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -861.186620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.186620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.344416 (E_RNA)
where:
Base-Base interactions energy: -541.020
where: short stacking energy: -223.773
Base-Backbone interact. energy: -1.297
local terms energy: -322.027528
where:
bonds (distance) C4'-P energy: -75.406
bonds (distance) P-C4' energy: -68.819
flat angles C4'-P-C4' energy: -73.873
flat angles P-C4'-P energy: -42.554
tors. eta vs tors. theta energy: -61.376
Dist. restrs. and SS energy: 3.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -829.137842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.137842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.939718 (E_RNA)
where:
Base-Base interactions energy: -524.749
where: short stacking energy: -208.466
Base-Backbone interact. energy: 0.220
local terms energy: -309.410847
where:
bonds (distance) C4'-P energy: -67.778
bonds (distance) P-C4' energy: -67.564
flat angles C4'-P-C4' energy: -73.703
flat angles P-C4'-P energy: -39.763
tors. eta vs tors. theta energy: -60.603
Dist. restrs. and SS energy: 4.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -776.341120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.341120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.929681 (E_RNA)
where:
Base-Base interactions energy: -506.705
where: short stacking energy: -205.030
Base-Backbone interact. energy: -0.714
local terms energy: -274.510935
where:
bonds (distance) C4'-P energy: -56.161
bonds (distance) P-C4' energy: -56.266
flat angles C4'-P-C4' energy: -60.957
flat angles P-C4'-P energy: -41.334
tors. eta vs tors. theta energy: -59.792
Dist. restrs. and SS energy: 5.589 (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: 430
Temperature: 1.350000
Total energy: -782.590971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.590971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.297480 (E_RNA)
where:
Base-Base interactions energy: -499.184
where: short stacking energy: -192.161
Base-Backbone interact. energy: -1.412
local terms energy: -286.701196
where:
bonds (distance) C4'-P energy: -50.103
bonds (distance) P-C4' energy: -64.210
flat angles C4'-P-C4' energy: -76.230
flat angles P-C4'-P energy: -38.289
tors. eta vs tors. theta energy: -57.869
Dist. restrs. and SS energy: 4.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1335.143828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.143828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.630636 (E_RNA)
where:
Base-Base interactions energy: -904.369
where: short stacking energy: -388.964
Base-Backbone interact. energy: 3.449
local terms energy: -438.711176
where:
bonds (distance) C4'-P energy: -82.877
bonds (distance) P-C4' energy: -77.494
flat angles C4'-P-C4' energy: -87.900
flat angles P-C4'-P energy: -57.425
tors. eta vs tors. theta energy: -133.016
Dist. restrs. and SS energy: 4.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1222.932751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.932751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.808072 (E_RNA)
where:
Base-Base interactions energy: -823.467
where: short stacking energy: -317.568
Base-Backbone interact. energy: -0.192
local terms energy: -403.149566
where:
bonds (distance) C4'-P energy: -76.064
bonds (distance) P-C4' energy: -80.986
flat angles C4'-P-C4' energy: -83.236
flat angles P-C4'-P energy: -65.010
tors. eta vs tors. theta energy: -97.855
Dist. restrs. and SS energy: 3.875 (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: 4
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1252.945961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.945961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.014101 (E_RNA)
where:
Base-Base interactions energy: -838.816
where: short stacking energy: -338.640
Base-Backbone interact. energy: 0.351
local terms energy: -418.548598
where:
bonds (distance) C4'-P energy: -73.997
bonds (distance) P-C4' energy: -77.796
flat angles C4'-P-C4' energy: -89.192
flat angles P-C4'-P energy: -59.733
tors. eta vs tors. theta energy: -117.831
Dist. restrs. and SS energy: 4.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1076.894666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.894666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.211738 (E_RNA)
where:
Base-Base interactions energy: -713.146
where: short stacking energy: -297.148
Base-Backbone interact. energy: -1.971
local terms energy: -365.094510
where:
bonds (distance) C4'-P energy: -69.198
bonds (distance) P-C4' energy: -71.536
flat angles C4'-P-C4' energy: -89.911
flat angles P-C4'-P energy: -47.064
tors. eta vs tors. theta energy: -87.386
Dist. restrs. and SS energy: 3.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1048.628625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.628625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.012353 (E_RNA)
where:
Base-Base interactions energy: -709.335
where: short stacking energy: -279.844
Base-Backbone interact. energy: 2.866
local terms energy: -348.544023
where:
bonds (distance) C4'-P energy: -59.760
bonds (distance) P-C4' energy: -78.547
flat angles C4'-P-C4' energy: -76.070
flat angles P-C4'-P energy: -53.693
tors. eta vs tors. theta energy: -80.475
Dist. restrs. and SS energy: 6.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -932.433043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.433043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.345332 (E_RNA)
where:
Base-Base interactions energy: -607.078
where: short stacking energy: -248.369
Base-Backbone interact. energy: 1.518
local terms energy: -336.784765
where:
bonds (distance) C4'-P energy: -67.530
bonds (distance) P-C4' energy: -72.982
flat angles C4'-P-C4' energy: -77.975
flat angles P-C4'-P energy: -38.567
tors. eta vs tors. theta energy: -79.731
Dist. restrs. and SS energy: 9.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -872.678119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.678119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.780931 (E_RNA)
where:
Base-Base interactions energy: -563.548
where: short stacking energy: -220.937
Base-Backbone interact. energy: -0.443
local terms energy: -313.789229
where:
bonds (distance) C4'-P energy: -56.799
bonds (distance) P-C4' energy: -58.287
flat angles C4'-P-C4' energy: -75.366
flat angles P-C4'-P energy: -53.560
tors. eta vs tors. theta energy: -69.778
Dist. restrs. and SS energy: 5.103 (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: 1
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -842.131218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.131218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.038254 (E_RNA)
where:
Base-Base interactions energy: -546.275
where: short stacking energy: -208.184
Base-Backbone interact. energy: 5.233
local terms energy: -305.995715
where:
bonds (distance) C4'-P energy: -62.281
bonds (distance) P-C4' energy: -74.988
flat angles C4'-P-C4' energy: -62.396
flat angles P-C4'-P energy: -39.820
tors. eta vs tors. theta energy: -66.511
Dist. restrs. and SS energy: 4.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -772.519523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.519523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.810372 (E_RNA)
where:
Base-Base interactions energy: -490.617
where: short stacking energy: -211.269
Base-Backbone interact. energy: -1.210
local terms energy: -286.983694
where:
bonds (distance) C4'-P energy: -65.485
bonds (distance) P-C4' energy: -49.673
flat angles C4'-P-C4' energy: -76.034
flat angles P-C4'-P energy: -40.604
tors. eta vs tors. theta energy: -55.188
Dist. restrs. and SS energy: 6.291 (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: 10
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -786.516901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.516901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.544298 (E_RNA)
where:
Base-Base interactions energy: -520.789
where: short stacking energy: -215.766
Base-Backbone interact. energy: 0.662
local terms energy: -271.416937
where:
bonds (distance) C4'-P energy: -64.822
bonds (distance) P-C4' energy: -64.205
flat angles C4'-P-C4' energy: -60.376
flat angles P-C4'-P energy: -30.408
tors. eta vs tors. theta energy: -51.606
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1339.139551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.139551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.839725 (E_RNA)
where:
Base-Base interactions energy: -901.043
where: short stacking energy: -383.744
Base-Backbone interact. energy: -0.293
local terms energy: -441.504152
where:
bonds (distance) C4'-P energy: -75.862
bonds (distance) P-C4' energy: -80.359
flat angles C4'-P-C4' energy: -94.978
flat angles P-C4'-P energy: -59.778
tors. eta vs tors. theta energy: -130.526
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1225.963898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.963898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.366915 (E_RNA)
where:
Base-Base interactions energy: -827.202
where: short stacking energy: -320.954
Base-Backbone interact. energy: 6.959
local terms energy: -413.123351
where:
bonds (distance) C4'-P energy: -83.294
bonds (distance) P-C4' energy: -80.136
flat angles C4'-P-C4' energy: -84.816
flat angles P-C4'-P energy: -52.575
tors. eta vs tors. theta energy: -112.301
Dist. restrs. and SS energy: 7.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1231.306689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.306689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.719554 (E_RNA)
where:
Base-Base interactions energy: -838.197
where: short stacking energy: -350.897
Base-Backbone interact. energy: -1.019
local terms energy: -396.503106
where:
bonds (distance) C4'-P energy: -71.323
bonds (distance) P-C4' energy: -75.180
flat angles C4'-P-C4' energy: -85.441
flat angles P-C4'-P energy: -49.641
tors. eta vs tors. theta energy: -114.918
Dist. restrs. and SS energy: 4.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1087.335688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.335688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.758925 (E_RNA)
where:
Base-Base interactions energy: -724.434
where: short stacking energy: -294.493
Base-Backbone interact. energy: -3.013
local terms energy: -367.312480
where:
bonds (distance) C4'-P energy: -65.189
bonds (distance) P-C4' energy: -79.312
flat angles C4'-P-C4' energy: -76.660
flat angles P-C4'-P energy: -57.649
tors. eta vs tors. theta energy: -88.503
Dist. restrs. and SS energy: 7.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1060.584642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.584642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.777613 (E_RNA)
where:
Base-Base interactions energy: -702.732
where: short stacking energy: -262.782
Base-Backbone interact. energy: 1.286
local terms energy: -364.331382
where:
bonds (distance) C4'-P energy: -69.280
bonds (distance) P-C4' energy: -75.945
flat angles C4'-P-C4' energy: -86.547
flat angles P-C4'-P energy: -44.548
tors. eta vs tors. theta energy: -88.011
Dist. restrs. and SS energy: 5.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -899.721048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.721048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.316703 (E_RNA)
where:
Base-Base interactions energy: -584.820
where: short stacking energy: -239.642
Base-Backbone interact. energy: 4.326
local terms energy: -323.822536
where:
bonds (distance) C4'-P energy: -53.492
bonds (distance) P-C4' energy: -75.631
flat angles C4'-P-C4' energy: -74.615
flat angles P-C4'-P energy: -43.247
tors. eta vs tors. theta energy: -76.838
Dist. restrs. and SS energy: 4.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -878.856497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.856497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.669150 (E_RNA)
where:
Base-Base interactions energy: -544.305
where: short stacking energy: -218.624
Base-Backbone interact. energy: -0.733
local terms energy: -338.631627
where:
bonds (distance) C4'-P energy: -76.139
bonds (distance) P-C4' energy: -66.524
flat angles C4'-P-C4' energy: -68.503
flat angles P-C4'-P energy: -52.813
tors. eta vs tors. theta energy: -74.652
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: 7
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -858.195531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.195531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.846480 (E_RNA)
where:
Base-Base interactions energy: -552.763
where: short stacking energy: -224.086
Base-Backbone interact. energy: 0.213
local terms energy: -310.296655
where:
bonds (distance) C4'-P energy: -69.011
bonds (distance) P-C4' energy: -55.599
flat angles C4'-P-C4' energy: -75.769
flat angles P-C4'-P energy: -43.554
tors. eta vs tors. theta energy: -66.364
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -792.399783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.399783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.242733 (E_RNA)
where:
Base-Base interactions energy: -500.107
where: short stacking energy: -202.995
Base-Backbone interact. energy: -1.288
local terms energy: -295.847490
where:
bonds (distance) C4'-P energy: -75.213
bonds (distance) P-C4' energy: -54.764
flat angles C4'-P-C4' energy: -68.635
flat angles P-C4'-P energy: -40.227
tors. eta vs tors. theta energy: -57.009
Dist. restrs. and SS energy: 4.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -717.503537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.503537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.567315 (E_RNA)
where:
Base-Base interactions energy: -473.354
where: short stacking energy: -197.338
Base-Backbone interact. energy: -1.943
local terms energy: -249.270803
where:
bonds (distance) C4'-P energy: -47.569
bonds (distance) P-C4' energy: -55.228
flat angles C4'-P-C4' energy: -67.870
flat angles P-C4'-P energy: -24.808
tors. eta vs tors. theta energy: -53.795
Dist. restrs. and SS energy: 7.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1341.870365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.870365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.743953 (E_RNA)
where:
Base-Base interactions energy: -904.872
where: short stacking energy: -376.135
Base-Backbone interact. energy: -0.589
local terms energy: -440.282928
where:
bonds (distance) C4'-P energy: -78.121
bonds (distance) P-C4' energy: -82.313
flat angles C4'-P-C4' energy: -96.730
flat angles P-C4'-P energy: -50.304
tors. eta vs tors. theta energy: -132.815
Dist. restrs. and SS energy: 3.874 (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: 4
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1261.636884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.636884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.496949 (E_RNA)
where:
Base-Base interactions energy: -857.325
where: short stacking energy: -360.827
Base-Backbone interact. energy: -0.561
local terms energy: -407.610165
where:
bonds (distance) C4'-P energy: -76.022
bonds (distance) P-C4' energy: -70.964
flat angles C4'-P-C4' energy: -85.538
flat angles P-C4'-P energy: -53.850
tors. eta vs tors. theta energy: -121.236
Dist. restrs. and SS energy: 3.860 (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: 3
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1167.197161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.197161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.760356 (E_RNA)
where:
Base-Base interactions energy: -786.325
where: short stacking energy: -309.542
Base-Backbone interact. energy: -0.805
local terms energy: -384.630668
where:
bonds (distance) C4'-P energy: -78.889
bonds (distance) P-C4' energy: -77.314
flat angles C4'-P-C4' energy: -75.108
flat angles P-C4'-P energy: -48.820
tors. eta vs tors. theta energy: -104.501
Dist. restrs. and SS energy: 4.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1104.366552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.366552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.273375 (E_RNA)
where:
Base-Base interactions energy: -733.561
where: short stacking energy: -291.247
Base-Backbone interact. energy: -1.316
local terms energy: -374.396430
where:
bonds (distance) C4'-P energy: -76.333
bonds (distance) P-C4' energy: -70.233
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -48.398
tors. eta vs tors. theta energy: -103.740
Dist. restrs. and SS energy: 4.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1072.692365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.692365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.895578 (E_RNA)
where:
Base-Base interactions energy: -715.867
where: short stacking energy: -276.966
Base-Backbone interact. energy: -1.436
local terms energy: -358.592320
where:
bonds (distance) C4'-P energy: -69.974
bonds (distance) P-C4' energy: -81.883
flat angles C4'-P-C4' energy: -60.709
flat angles P-C4'-P energy: -53.957
tors. eta vs tors. theta energy: -92.070
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -955.089991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.089991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.658209 (E_RNA)
where:
Base-Base interactions energy: -626.968
where: short stacking energy: -241.566
Base-Backbone interact. energy: -1.125
local terms energy: -330.564976
where:
bonds (distance) C4'-P energy: -53.696
bonds (distance) P-C4' energy: -81.186
flat angles C4'-P-C4' energy: -78.795
flat angles P-C4'-P energy: -47.485
tors. eta vs tors. theta energy: -69.403
Dist. restrs. and SS energy: 3.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -857.210521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.210521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.246223 (E_RNA)
where:
Base-Base interactions energy: -535.306
where: short stacking energy: -219.209
Base-Backbone interact. energy: -0.187
local terms energy: -326.752960
where:
bonds (distance) C4'-P energy: -70.294
bonds (distance) P-C4' energy: -67.451
flat angles C4'-P-C4' energy: -69.750
flat angles P-C4'-P energy: -45.396
tors. eta vs tors. theta energy: -73.862
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: 8, replica: 10
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -790.871978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.871978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.538485 (E_RNA)
where:
Base-Base interactions energy: -492.873
where: short stacking energy: -196.439
Base-Backbone interact. energy: -0.076
local terms energy: -304.589301
where:
bonds (distance) C4'-P energy: -59.626
bonds (distance) P-C4' energy: -68.288
flat angles C4'-P-C4' energy: -75.437
flat angles P-C4'-P energy: -51.277
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 6.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -797.371775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.371775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.356509 (E_RNA)
where:
Base-Base interactions energy: -503.406
where: short stacking energy: -196.031
Base-Backbone interact. energy: 1.574
local terms energy: -300.524547
where:
bonds (distance) C4'-P energy: -70.369
bonds (distance) P-C4' energy: -65.843
flat angles C4'-P-C4' energy: -69.164
flat angles P-C4'-P energy: -40.748
tors. eta vs tors. theta energy: -54.401
Dist. restrs. and SS energy: 4.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -741.384297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.384297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.944286 (E_RNA)
where:
Base-Base interactions energy: -465.012
where: short stacking energy: -198.796
Base-Backbone interact. energy: -1.199
local terms energy: -284.733031
where:
bonds (distance) C4'-P energy: -66.492
bonds (distance) P-C4' energy: -44.338
flat angles C4'-P-C4' energy: -67.856
flat angles P-C4'-P energy: -47.429
tors. eta vs tors. theta energy: -58.618
Dist. restrs. and SS energy: 9.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1335.863006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.863006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.244653 (E_RNA)
where:
Base-Base interactions energy: -908.363
where: short stacking energy: -383.389
Base-Backbone interact. energy: -0.236
local terms energy: -430.646081
where:
bonds (distance) C4'-P energy: -65.796
bonds (distance) P-C4' energy: -85.229
flat angles C4'-P-C4' energy: -90.800
flat angles P-C4'-P energy: -62.825
tors. eta vs tors. theta energy: -125.995
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: 2, replica: 4
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1276.685798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.685798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.463785 (E_RNA)
where:
Base-Base interactions energy: -867.494
where: short stacking energy: -375.592
Base-Backbone interact. energy: -0.721
local terms energy: -413.248978
where:
bonds (distance) C4'-P energy: -69.360
bonds (distance) P-C4' energy: -76.855
flat angles C4'-P-C4' energy: -82.009
flat angles P-C4'-P energy: -58.737
tors. eta vs tors. theta energy: -126.288
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1132.128269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.128269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.610989 (E_RNA)
where:
Base-Base interactions energy: -751.899
where: short stacking energy: -297.885
Base-Backbone interact. energy: -1.242
local terms energy: -384.470585
where:
bonds (distance) C4'-P energy: -73.598
bonds (distance) P-C4' energy: -72.538
flat angles C4'-P-C4' energy: -78.727
flat angles P-C4'-P energy: -56.595
tors. eta vs tors. theta energy: -103.012
Dist. restrs. and SS energy: 5.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1158.672007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.672007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.171525 (E_RNA)
where:
Base-Base interactions energy: -779.942
where: short stacking energy: -300.675
Base-Backbone interact. energy: -1.070
local terms energy: -383.159492
where:
bonds (distance) C4'-P energy: -76.048
bonds (distance) P-C4' energy: -69.880
flat angles C4'-P-C4' energy: -82.839
flat angles P-C4'-P energy: -50.092
tors. eta vs tors. theta energy: -104.301
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: 5, replica: 8
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1078.057337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.057337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.389938 (E_RNA)
where:
Base-Base interactions energy: -723.153
where: short stacking energy: -303.319
Base-Backbone interact. energy: 0.321
local terms energy: -361.557741
where:
bonds (distance) C4'-P energy: -69.029
bonds (distance) P-C4' energy: -80.190
flat angles C4'-P-C4' energy: -80.427
flat angles P-C4'-P energy: -42.740
tors. eta vs tors. theta energy: -89.171
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -929.143808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.477174 (E_RNA)
where:
Base-Base interactions energy: -598.894
where: short stacking energy: -233.711
Base-Backbone interact. energy: -1.067
local terms energy: -332.515682
where:
bonds (distance) C4'-P energy: -62.214
bonds (distance) P-C4' energy: -71.660
flat angles C4'-P-C4' energy: -68.906
flat angles P-C4'-P energy: -58.171
tors. eta vs tors. theta energy: -71.565
Dist. restrs. and SS energy: 3.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -892.092663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.092663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.159813 (E_RNA)
where:
Base-Base interactions energy: -572.904
where: short stacking energy: -234.560
Base-Backbone interact. energy: 2.252
local terms energy: -325.507647
where:
bonds (distance) C4'-P energy: -73.729
bonds (distance) P-C4' energy: -72.750
flat angles C4'-P-C4' energy: -64.628
flat angles P-C4'-P energy: -49.222
tors. eta vs tors. theta energy: -65.179
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: 8, replica: 10
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -791.767705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.767705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.255281 (E_RNA)
where:
Base-Base interactions energy: -518.639
where: short stacking energy: -225.060
Base-Backbone interact. energy: -0.332
local terms energy: -277.283753
where:
bonds (distance) C4'-P energy: -51.154
bonds (distance) P-C4' energy: -64.950
flat angles C4'-P-C4' energy: -63.835
flat angles P-C4'-P energy: -40.808
tors. eta vs tors. theta energy: -56.537
Dist. restrs. and SS energy: 4.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -817.333232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.333232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.940440 (E_RNA)
where:
Base-Base interactions energy: -521.244
where: short stacking energy: -217.261
Base-Backbone interact. energy: 0.869
local terms energy: -301.564793
where:
bonds (distance) C4'-P energy: -55.669
bonds (distance) P-C4' energy: -70.072
flat angles C4'-P-C4' energy: -72.472
flat angles P-C4'-P energy: -39.374
tors. eta vs tors. theta energy: -63.978
Dist. restrs. and SS energy: 4.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -691.936041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.936041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.482069 (E_RNA)
where:
Base-Base interactions energy: -435.509
where: short stacking energy: -189.040
Base-Backbone interact. energy: -0.875
local terms energy: -264.098738
where:
bonds (distance) C4'-P energy: -65.209
bonds (distance) P-C4' energy: -69.239
flat angles C4'-P-C4' energy: -60.941
flat angles P-C4'-P energy: -26.537
tors. eta vs tors. theta energy: -42.173
Dist. restrs. and SS energy: 8.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1322.705990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.705990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.076840 (E_RNA)
where:
Base-Base interactions energy: -890.635
where: short stacking energy: -384.618
Base-Backbone interact. energy: -0.093
local terms energy: -436.349042
where:
bonds (distance) C4'-P energy: -76.033
bonds (distance) P-C4' energy: -76.833
flat angles C4'-P-C4' energy: -90.960
flat angles P-C4'-P energy: -58.316
tors. eta vs tors. theta energy: -134.207
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: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1291.763479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.763479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.438470 (E_RNA)
where:
Base-Base interactions energy: -870.841
where: short stacking energy: -373.849
Base-Backbone interact. energy: -2.153
local terms energy: -423.444164
where:
bonds (distance) C4'-P energy: -74.672
bonds (distance) P-C4' energy: -73.814
flat angles C4'-P-C4' energy: -91.354
flat angles P-C4'-P energy: -62.653
tors. eta vs tors. theta energy: -120.952
Dist. restrs. and SS energy: 4.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1137.107366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.107366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.085054 (E_RNA)
where:
Base-Base interactions energy: -765.352
where: short stacking energy: -310.293
Base-Backbone interact. energy: -2.724
local terms energy: -373.009172
where:
bonds (distance) C4'-P energy: -67.002
bonds (distance) P-C4' energy: -71.124
flat angles C4'-P-C4' energy: -83.636
flat angles P-C4'-P energy: -55.211
tors. eta vs tors. theta energy: -96.035
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1130.302750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.302750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.149528 (E_RNA)
where:
Base-Base interactions energy: -764.259
where: short stacking energy: -305.242
Base-Backbone interact. energy: 2.259
local terms energy: -372.149630
where:
bonds (distance) C4'-P energy: -72.828
bonds (distance) P-C4' energy: -76.486
flat angles C4'-P-C4' energy: -77.442
flat angles P-C4'-P energy: -46.811
tors. eta vs tors. theta energy: -98.583
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1068.779570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.779570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.622469 (E_RNA)
where:
Base-Base interactions energy: -716.407
where: short stacking energy: -285.099
Base-Backbone interact. energy: -2.804
local terms energy: -358.411742
where:
bonds (distance) C4'-P energy: -72.400
bonds (distance) P-C4' energy: -67.726
flat angles C4'-P-C4' energy: -73.614
flat angles P-C4'-P energy: -50.838
tors. eta vs tors. theta energy: -93.834
Dist. restrs. and SS energy: 8.843 (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: 5
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -913.635898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.635898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.715479 (E_RNA)
where:
Base-Base interactions energy: -590.465
where: short stacking energy: -231.133
Base-Backbone interact. energy: -1.749
local terms energy: -326.501764
where:
bonds (distance) C4'-P energy: -71.166
bonds (distance) P-C4' energy: -72.102
flat angles C4'-P-C4' energy: -79.895
flat angles P-C4'-P energy: -37.217
tors. eta vs tors. theta energy: -66.122
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: 7, replica: 1
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -870.223795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.223795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.761072 (E_RNA)
where:
Base-Base interactions energy: -560.882
where: short stacking energy: -228.932
Base-Backbone interact. energy: -0.331
local terms energy: -313.548215
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -75.981
flat angles C4'-P-C4' energy: -72.513
flat angles P-C4'-P energy: -36.985
tors. eta vs tors. theta energy: -66.428
Dist. restrs. and SS energy: 4.537 (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: 7
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -847.770949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.770949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.635109 (E_RNA)
where:
Base-Base interactions energy: -536.905
where: short stacking energy: -216.035
Base-Backbone interact. energy: -1.418
local terms energy: -314.312178
where:
bonds (distance) C4'-P energy: -71.427
bonds (distance) P-C4' energy: -62.598
flat angles C4'-P-C4' energy: -74.686
flat angles P-C4'-P energy: -44.662
tors. eta vs tors. theta energy: -60.939
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: 9, replica: 10
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -806.821145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.821145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.475037 (E_RNA)
where:
Base-Base interactions energy: -511.907
where: short stacking energy: -208.102
Base-Backbone interact. energy: -0.158
local terms energy: -300.409796
where:
bonds (distance) C4'-P energy: -65.009
bonds (distance) P-C4' energy: -76.221
flat angles C4'-P-C4' energy: -56.984
flat angles P-C4'-P energy: -41.927
tors. eta vs tors. theta energy: -60.268
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -706.243960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.243960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.527832 (E_RNA)
where:
Base-Base interactions energy: -433.763
where: short stacking energy: -183.991
Base-Backbone interact. energy: -1.549
local terms energy: -277.215761
where:
bonds (distance) C4'-P energy: -62.114
bonds (distance) P-C4' energy: -65.299
flat angles C4'-P-C4' energy: -57.866
flat angles P-C4'-P energy: -40.137
tors. eta vs tors. theta energy: -51.801
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: 1, replica: 6
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1355.583359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.583359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.926498 (E_RNA)
where:
Base-Base interactions energy: -903.928
where: short stacking energy: -381.690
Base-Backbone interact. energy: -0.481
local terms energy: -454.518082
where:
bonds (distance) C4'-P energy: -80.812
bonds (distance) P-C4' energy: -74.685
flat angles C4'-P-C4' energy: -89.519
flat angles P-C4'-P energy: -77.057
tors. eta vs tors. theta energy: -132.446
Dist. restrs. and SS energy: 3.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1295.477033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.477033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.515951 (E_RNA)
where:
Base-Base interactions energy: -875.481
where: short stacking energy: -362.861
Base-Backbone interact. energy: -0.862
local terms energy: -423.173422
where:
bonds (distance) C4'-P energy: -72.806
bonds (distance) P-C4' energy: -77.370
flat angles C4'-P-C4' energy: -84.155
flat angles P-C4'-P energy: -64.305
tors. eta vs tors. theta energy: -124.537
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: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1158.735637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.735637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.649488 (E_RNA)
where:
Base-Base interactions energy: -766.409
where: short stacking energy: -314.547
Base-Backbone interact. energy: -0.106
local terms energy: -396.134463
where:
bonds (distance) C4'-P energy: -75.474
bonds (distance) P-C4' energy: -73.731
flat angles C4'-P-C4' energy: -92.800
flat angles P-C4'-P energy: -50.758
tors. eta vs tors. theta energy: -103.372
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: 4, replica: 3
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1140.892006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.892006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.850397 (E_RNA)
where:
Base-Base interactions energy: -774.796
where: short stacking energy: -294.730
Base-Backbone interact. energy: 0.537
local terms energy: -371.590645
where:
bonds (distance) C4'-P energy: -70.053
bonds (distance) P-C4' energy: -73.371
flat angles C4'-P-C4' energy: -83.467
flat angles P-C4'-P energy: -50.117
tors. eta vs tors. theta energy: -94.582
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: 5, replica: 8
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1050.846784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.846784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.612196 (E_RNA)
where:
Base-Base interactions energy: -704.964
where: short stacking energy: -272.365
Base-Backbone interact. energy: -1.262
local terms energy: -348.385828
where:
bonds (distance) C4'-P energy: -74.803
bonds (distance) P-C4' energy: -67.355
flat angles C4'-P-C4' energy: -78.308
flat angles P-C4'-P energy: -48.655
tors. eta vs tors. theta energy: -79.264
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: 6, replica: 5
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -877.615175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.615175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.885986 (E_RNA)
where:
Base-Base interactions energy: -550.990
where: short stacking energy: -205.793
Base-Backbone interact. energy: -1.963
local terms energy: -328.932803
where:
bonds (distance) C4'-P energy: -70.483
bonds (distance) P-C4' energy: -68.547
flat angles C4'-P-C4' energy: -77.779
flat angles P-C4'-P energy: -47.189
tors. eta vs tors. theta energy: -64.936
Dist. restrs. and SS energy: 4.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -848.589185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.589185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.723438 (E_RNA)
where:
Base-Base interactions energy: -557.192
where: short stacking energy: -212.838
Base-Backbone interact. energy: -0.041
local terms energy: -298.490138
where:
bonds (distance) C4'-P energy: -57.377
bonds (distance) P-C4' energy: -70.450
flat angles C4'-P-C4' energy: -74.073
flat angles P-C4'-P energy: -43.716
tors. eta vs tors. theta energy: -52.875
Dist. restrs. and SS energy: 7.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -813.077538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.077538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.054075 (E_RNA)
where:
Base-Base interactions energy: -530.017
where: short stacking energy: -229.878
Base-Backbone interact. energy: -0.323
local terms energy: -285.713536
where:
bonds (distance) C4'-P energy: -48.570
bonds (distance) P-C4' energy: -63.195
flat angles C4'-P-C4' energy: -71.030
flat angles P-C4'-P energy: -26.793
tors. eta vs tors. theta energy: -76.125
Dist. restrs. and SS energy: 2.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -779.778123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.778123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.141296 (E_RNA)
where:
Base-Base interactions energy: -501.668
where: short stacking energy: -200.884
Base-Backbone interact. energy: -2.184
local terms energy: -281.288739
where:
bonds (distance) C4'-P energy: -71.533
bonds (distance) P-C4' energy: -56.589
flat angles C4'-P-C4' energy: -59.225
flat angles P-C4'-P energy: -38.835
tors. eta vs tors. theta energy: -55.106
Dist. restrs. and SS energy: 5.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -712.295382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.295382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.870970 (E_RNA)
where:
Base-Base interactions energy: -462.276
where: short stacking energy: -164.583
Base-Backbone interact. energy: 2.101
local terms energy: -258.696048
where:
bonds (distance) C4'-P energy: -51.377
bonds (distance) P-C4' energy: -76.324
flat angles C4'-P-C4' energy: -54.321
flat angles P-C4'-P energy: -31.207
tors. eta vs tors. theta energy: -45.467
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: 1, replica: 6
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1336.871468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.871468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.744731 (E_RNA)
where:
Base-Base interactions energy: -888.805
where: short stacking energy: -356.291
Base-Backbone interact. energy: -0.083
local terms energy: -452.856703
where:
bonds (distance) C4'-P energy: -88.627
bonds (distance) P-C4' energy: -82.918
flat angles C4'-P-C4' energy: -86.937
flat angles P-C4'-P energy: -66.143
tors. eta vs tors. theta energy: -128.232
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: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1281.920281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.920281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.700573 (E_RNA)
where:
Base-Base interactions energy: -857.494
where: short stacking energy: -362.859
Base-Backbone interact. energy: -1.759
local terms energy: -426.447111
where:
bonds (distance) C4'-P energy: -78.106
bonds (distance) P-C4' energy: -82.290
flat angles C4'-P-C4' energy: -86.492
flat angles P-C4'-P energy: -59.198
tors. eta vs tors. theta energy: -120.360
Dist. restrs. and SS energy: 3.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1158.035686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.035686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.939297 (E_RNA)
where:
Base-Base interactions energy: -764.309
where: short stacking energy: -307.437
Base-Backbone interact. energy: -0.250
local terms energy: -397.380476
where:
bonds (distance) C4'-P energy: -66.702
bonds (distance) P-C4' energy: -85.112
flat angles C4'-P-C4' energy: -83.037
flat angles P-C4'-P energy: -60.954
tors. eta vs tors. theta energy: -101.574
Dist. restrs. and SS energy: 3.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1173.985520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.985520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.001827 (E_RNA)
where:
Base-Base interactions energy: -784.470
where: short stacking energy: -300.083
Base-Backbone interact. energy: -0.289
local terms energy: -394.242787
where:
bonds (distance) C4'-P energy: -73.635
bonds (distance) P-C4' energy: -78.088
flat angles C4'-P-C4' energy: -89.683
flat angles P-C4'-P energy: -57.706
tors. eta vs tors. theta energy: -95.131
Dist. restrs. and SS energy: 5.016 (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: 8
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1057.588381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.588381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.532407 (E_RNA)
where:
Base-Base interactions energy: -699.536
where: short stacking energy: -271.304
Base-Backbone interact. energy: 2.126
local terms energy: -364.122442
where:
bonds (distance) C4'-P energy: -67.290
bonds (distance) P-C4' energy: -73.712
flat angles C4'-P-C4' energy: -81.540
flat angles P-C4'-P energy: -53.723
tors. eta vs tors. theta energy: -87.857
Dist. restrs. and SS energy: 3.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -898.478145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.478145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.959684 (E_RNA)
where:
Base-Base interactions energy: -564.708
where: short stacking energy: -240.141
Base-Backbone interact. energy: -0.533
local terms energy: -341.718153
where:
bonds (distance) C4'-P energy: -79.942
bonds (distance) P-C4' energy: -77.484
flat angles C4'-P-C4' energy: -75.893
flat angles P-C4'-P energy: -37.274
tors. eta vs tors. theta energy: -71.124
Dist. restrs. and SS energy: 8.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -862.815923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.815923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.185441 (E_RNA)
where:
Base-Base interactions energy: -556.289
where: short stacking energy: -228.404
Base-Backbone interact. energy: -1.620
local terms energy: -309.276472
where:
bonds (distance) C4'-P energy: -61.225
bonds (distance) P-C4' energy: -67.319
flat angles C4'-P-C4' energy: -66.788
flat angles P-C4'-P energy: -40.136
tors. eta vs tors. theta energy: -73.809
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: 8, replica: 10
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -860.725301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.725301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.705358 (E_RNA)
where:
Base-Base interactions energy: -535.389
where: short stacking energy: -208.107
Base-Backbone interact. energy: 0.285
local terms energy: -331.601424
where:
bonds (distance) C4'-P energy: -66.729
bonds (distance) P-C4' energy: -77.843
flat angles C4'-P-C4' energy: -72.455
flat angles P-C4'-P energy: -43.264
tors. eta vs tors. theta energy: -71.311
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: 9, replica: 1
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -784.567030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.567030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.463439 (E_RNA)
where:
Base-Base interactions energy: -512.791
where: short stacking energy: -194.210
Base-Backbone interact. energy: 0.991
local terms energy: -277.662968
where:
bonds (distance) C4'-P energy: -72.935
bonds (distance) P-C4' energy: -56.343
flat angles C4'-P-C4' energy: -55.955
flat angles P-C4'-P energy: -43.128
tors. eta vs tors. theta energy: -49.302
Dist. restrs. and SS energy: 4.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -709.352354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.352354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.505221 (E_RNA)
where:
Base-Base interactions energy: -453.494
where: short stacking energy: -185.025
Base-Backbone interact. energy: -0.930
local terms energy: -265.081401
where:
bonds (distance) C4'-P energy: -59.280
bonds (distance) P-C4' energy: -61.730
flat angles C4'-P-C4' energy: -53.733
flat angles P-C4'-P energy: -39.504
tors. eta vs tors. theta energy: -50.835
Dist. restrs. and SS energy: 10.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1341.027161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.244845 (E_RNA)
where:
Base-Base interactions energy: -901.361
where: short stacking energy: -402.637
Base-Backbone interact. energy: -0.204
local terms energy: -443.679540
where:
bonds (distance) C4'-P energy: -82.377
bonds (distance) P-C4' energy: -80.649
flat angles C4'-P-C4' energy: -88.253
flat angles P-C4'-P energy: -59.730
tors. eta vs tors. theta energy: -132.670
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1263.012360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.012360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.414553 (E_RNA)
where:
Base-Base interactions energy: -857.468
where: short stacking energy: -359.171
Base-Backbone interact. energy: -0.893
local terms energy: -409.053060
where:
bonds (distance) C4'-P energy: -56.993
bonds (distance) P-C4' energy: -80.352
flat angles C4'-P-C4' energy: -91.069
flat angles P-C4'-P energy: -61.783
tors. eta vs tors. theta energy: -118.855
Dist. restrs. and SS energy: 4.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1191.043273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.043273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.496397 (E_RNA)
where:
Base-Base interactions energy: -795.879
where: short stacking energy: -302.619
Base-Backbone interact. energy: -1.291
local terms energy: -399.326951
where:
bonds (distance) C4'-P energy: -82.363
bonds (distance) P-C4' energy: -79.791
flat angles C4'-P-C4' energy: -81.375
flat angles P-C4'-P energy: -44.745
tors. eta vs tors. theta energy: -111.053
Dist. restrs. and SS energy: 5.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1131.597958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.597958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.321222 (E_RNA)
where:
Base-Base interactions energy: -758.948
where: short stacking energy: -294.143
Base-Backbone interact. energy: -1.732
local terms energy: -375.640621
where:
bonds (distance) C4'-P energy: -61.448
bonds (distance) P-C4' energy: -66.155
flat angles C4'-P-C4' energy: -80.392
flat angles P-C4'-P energy: -63.474
tors. eta vs tors. theta energy: -104.172
Dist. restrs. and SS energy: 4.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1091.688596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.688596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.547543 (E_RNA)
where:
Base-Base interactions energy: -754.071
where: short stacking energy: -295.979
Base-Backbone interact. energy: -1.846
local terms energy: -339.630833
where:
bonds (distance) C4'-P energy: -74.070
bonds (distance) P-C4' energy: -66.837
flat angles C4'-P-C4' energy: -75.817
flat angles P-C4'-P energy: -40.664
tors. eta vs tors. theta energy: -82.243
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: 7
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -907.781244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.781244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.728344 (E_RNA)
where:
Base-Base interactions energy: -583.370
where: short stacking energy: -234.069
Base-Backbone interact. energy: -1.255
local terms energy: -327.102855
where:
bonds (distance) C4'-P energy: -72.212
bonds (distance) P-C4' energy: -72.255
flat angles C4'-P-C4' energy: -77.263
flat angles P-C4'-P energy: -47.237
tors. eta vs tors. theta energy: -58.135
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: 7, replica: 5
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -876.896850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.896850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.366101 (E_RNA)
where:
Base-Base interactions energy: -577.854
where: short stacking energy: -225.942
Base-Backbone interact. energy: 3.557
local terms energy: -306.069150
where:
bonds (distance) C4'-P energy: -55.493
bonds (distance) P-C4' energy: -73.410
flat angles C4'-P-C4' energy: -72.151
flat angles P-C4'-P energy: -42.629
tors. eta vs tors. theta energy: -62.387
Dist. restrs. and SS energy: 3.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -817.115698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.115698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.842749 (E_RNA)
where:
Base-Base interactions energy: -511.207
where: short stacking energy: -200.336
Base-Backbone interact. energy: 0.223
local terms energy: -312.858844
where:
bonds (distance) C4'-P energy: -56.150
bonds (distance) P-C4' energy: -73.586
flat angles C4'-P-C4' energy: -69.372
flat angles P-C4'-P energy: -53.986
tors. eta vs tors. theta energy: -59.766
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: 9, replica: 1
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -796.089632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.089632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.272761 (E_RNA)
where:
Base-Base interactions energy: -522.820
where: short stacking energy: -206.802
Base-Backbone interact. energy: -0.246
local terms energy: -277.206963
where:
bonds (distance) C4'-P energy: -68.657
bonds (distance) P-C4' energy: -48.955
flat angles C4'-P-C4' energy: -55.010
flat angles P-C4'-P energy: -46.962
tors. eta vs tors. theta energy: -57.624
Dist. restrs. and SS energy: 4.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -682.044580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.044580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.323507 (E_RNA)
where:
Base-Base interactions energy: -425.275
where: short stacking energy: -172.287
Base-Backbone interact. energy: -1.234
local terms energy: -261.813990
where:
bonds (distance) C4'-P energy: -56.177
bonds (distance) P-C4' energy: -67.516
flat angles C4'-P-C4' energy: -64.084
flat angles P-C4'-P energy: -32.201
tors. eta vs tors. theta energy: -41.836
Dist. restrs. and SS energy: 6.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1342.665097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.665097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.601416 (E_RNA)
where:
Base-Base interactions energy: -896.617
where: short stacking energy: -394.361
Base-Backbone interact. energy: -1.717
local terms energy: -450.266584
where:
bonds (distance) C4'-P energy: -79.221
bonds (distance) P-C4' energy: -82.460
flat angles C4'-P-C4' energy: -91.206
flat angles P-C4'-P energy: -64.158
tors. eta vs tors. theta energy: -133.222
Dist. restrs. and SS energy: 5.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1278.406065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.406065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.013745 (E_RNA)
where:
Base-Base interactions energy: -863.852
where: short stacking energy: -357.725
Base-Backbone interact. energy: -0.863
local terms energy: -417.299182
where:
bonds (distance) C4'-P energy: -84.314
bonds (distance) P-C4' energy: -72.798
flat angles C4'-P-C4' energy: -91.296
flat angles P-C4'-P energy: -47.688
tors. eta vs tors. theta energy: -121.203
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: 3, replica: 3
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1165.005867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.005867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.836842 (E_RNA)
where:
Base-Base interactions energy: -794.272
where: short stacking energy: -303.417
Base-Backbone interact. energy: 1.121
local terms energy: -375.685405
where:
bonds (distance) C4'-P energy: -73.220
bonds (distance) P-C4' energy: -70.707
flat angles C4'-P-C4' energy: -79.664
flat angles P-C4'-P energy: -51.573
tors. eta vs tors. theta energy: -100.522
Dist. restrs. and SS energy: 3.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1120.562182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.562182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.000712 (E_RNA)
where:
Base-Base interactions energy: -738.842
where: short stacking energy: -311.502
Base-Backbone interact. energy: -0.595
local terms energy: -384.564319
where:
bonds (distance) C4'-P energy: -69.231
bonds (distance) P-C4' energy: -68.377
flat angles C4'-P-C4' energy: -85.008
flat angles P-C4'-P energy: -60.020
tors. eta vs tors. theta energy: -101.928
Dist. restrs. and SS energy: 3.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1050.859963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.859963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.916553 (E_RNA)
where:
Base-Base interactions energy: -689.100
where: short stacking energy: -271.826
Base-Backbone interact. energy: -1.082
local terms energy: -364.734802
where:
bonds (distance) C4'-P energy: -66.640
bonds (distance) P-C4' energy: -80.228
flat angles C4'-P-C4' energy: -75.635
flat angles P-C4'-P energy: -49.873
tors. eta vs tors. theta energy: -92.360
Dist. restrs. and SS energy: 4.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -926.103370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.103370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.760110 (E_RNA)
where:
Base-Base interactions energy: -593.523
where: short stacking energy: -259.247
Base-Backbone interact. energy: -0.721
local terms energy: -337.516003
where:
bonds (distance) C4'-P energy: -62.442
bonds (distance) P-C4' energy: -77.271
flat angles C4'-P-C4' energy: -68.801
flat angles P-C4'-P energy: -47.261
tors. eta vs tors. theta energy: -81.741
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -857.276063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.276063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.451892 (E_RNA)
where:
Base-Base interactions energy: -561.306
where: short stacking energy: -213.785
Base-Backbone interact. energy: 0.575
local terms energy: -301.720771
where:
bonds (distance) C4'-P energy: -61.793
bonds (distance) P-C4' energy: -65.914
flat angles C4'-P-C4' energy: -79.603
flat angles P-C4'-P energy: -48.926
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 5.176 (S_DIST_RNA)
chem. 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: -829.333862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.333862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.686383 (E_RNA)
where:
Base-Base interactions energy: -521.579
where: short stacking energy: -221.762
Base-Backbone interact. energy: 3.635
local terms energy: -315.742363
where:
bonds (distance) C4'-P energy: -67.547
bonds (distance) P-C4' energy: -76.235
flat angles C4'-P-C4' energy: -65.575
flat angles P-C4'-P energy: -42.278
tors. eta vs tors. theta energy: -64.108
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -815.850283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.850283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.723853 (E_RNA)
where:
Base-Base interactions energy: -513.909
where: short stacking energy: -191.860
Base-Backbone interact. energy: -1.373
local terms energy: -305.442441
where:
bonds (distance) C4'-P energy: -71.954
bonds (distance) P-C4' energy: -79.155
flat angles C4'-P-C4' energy: -67.373
flat angles P-C4'-P energy: -43.453
tors. eta vs tors. theta energy: -43.508
Dist. restrs. and SS energy: 4.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -657.678434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.678434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.534324 (E_RNA)
where:
Base-Base interactions energy: -415.818
where: short stacking energy: -171.249
Base-Backbone interact. energy: -1.836
local terms energy: -245.880754
where:
bonds (distance) C4'-P energy: -48.867
bonds (distance) P-C4' energy: -66.073
flat angles C4'-P-C4' energy: -49.893
flat angles P-C4'-P energy: -30.130
tors. eta vs tors. theta energy: -50.918
Dist. restrs. and SS energy: 5.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1342.740167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.740167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.825663 (E_RNA)
where:
Base-Base interactions energy: -894.035
where: short stacking energy: -389.810
Base-Backbone interact. energy: -1.111
local terms energy: -452.679215
where:
bonds (distance) C4'-P energy: -85.900
bonds (distance) P-C4' energy: -78.067
flat angles C4'-P-C4' energy: -93.780
flat angles P-C4'-P energy: -65.814
tors. eta vs tors. theta energy: -129.117
Dist. restrs. and SS energy: 5.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1251.559452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.559452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.811846 (E_RNA)
where:
Base-Base interactions energy: -837.562
where: short stacking energy: -347.241
Base-Backbone interact. energy: -0.946
local terms energy: -418.303782
where:
bonds (distance) C4'-P energy: -80.796
bonds (distance) P-C4' energy: -75.068
flat angles C4'-P-C4' energy: -86.712
flat angles P-C4'-P energy: -60.095
tors. eta vs tors. theta energy: -115.634
Dist. restrs. and SS energy: 5.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1176.186806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.186806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.292814 (E_RNA)
where:
Base-Base interactions energy: -802.843
where: short stacking energy: -300.979
Base-Backbone interact. energy: -0.174
local terms energy: -378.276220
where:
bonds (distance) C4'-P energy: -65.560
bonds (distance) P-C4' energy: -83.105
flat angles C4'-P-C4' energy: -79.329
flat angles P-C4'-P energy: -47.313
tors. eta vs tors. theta energy: -102.968
Dist. restrs. and SS energy: 5.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1099.100442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.100442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.993293 (E_RNA)
where:
Base-Base interactions energy: -755.340
where: short stacking energy: -284.165
Base-Backbone interact. energy: 2.928
local terms energy: -351.581792
where:
bonds (distance) C4'-P energy: -58.825
bonds (distance) P-C4' energy: -73.106
flat angles C4'-P-C4' energy: -71.110
flat angles P-C4'-P energy: -51.065
tors. eta vs tors. theta energy: -97.477
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: 5, replica: 8
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1055.730859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.730859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.697310 (E_RNA)
where:
Base-Base interactions energy: -705.297
where: short stacking energy: -281.893
Base-Backbone interact. energy: -0.524
local terms energy: -355.877068
where:
bonds (distance) C4'-P energy: -62.240
bonds (distance) P-C4' energy: -74.165
flat angles C4'-P-C4' energy: -74.458
flat angles P-C4'-P energy: -55.827
tors. eta vs tors. theta energy: -89.188
Dist. restrs. and SS energy: 5.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -931.000158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.000158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.737958 (E_RNA)
where:
Base-Base interactions energy: -589.711
where: short stacking energy: -243.755
Base-Backbone interact. energy: 1.116
local terms energy: -346.143040
where:
bonds (distance) C4'-P energy: -54.858
bonds (distance) P-C4' energy: -71.843
flat angles C4'-P-C4' energy: -84.209
flat angles P-C4'-P energy: -56.169
tors. eta vs tors. theta energy: -79.063
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -850.466416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.466416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.812186 (E_RNA)
where:
Base-Base interactions energy: -562.782
where: short stacking energy: -229.113
Base-Backbone interact. energy: -1.291
local terms energy: -292.738747
where:
bonds (distance) C4'-P energy: -53.075
bonds (distance) P-C4' energy: -54.248
flat angles C4'-P-C4' energy: -70.681
flat angles P-C4'-P energy: -49.071
tors. eta vs tors. theta energy: -65.662
Dist. restrs. and SS energy: 6.346 (S_DIST_RNA)
chem. 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: -812.161204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.161204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.183348 (E_RNA)
where:
Base-Base interactions energy: -528.796
where: short stacking energy: -224.108
Base-Backbone interact. energy: 0.901
local terms energy: -291.288245
where:
bonds (distance) C4'-P energy: -59.196
bonds (distance) P-C4' energy: -61.688
flat angles C4'-P-C4' energy: -61.358
flat angles P-C4'-P energy: -42.943
tors. eta vs tors. theta energy: -66.103
Dist. restrs. and SS energy: 7.022 (S_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: 440
Temperature: 1.300000
Total energy: -820.260661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.260661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.405634 (E_RNA)
where:
Base-Base interactions energy: -543.287
where: short stacking energy: -212.887
Base-Backbone interact. energy: 0.262
local terms energy: -283.381379
where:
bonds (distance) C4'-P energy: -58.653
bonds (distance) P-C4' energy: -62.881
flat angles C4'-P-C4' energy: -62.020
flat angles P-C4'-P energy: -34.809
tors. eta vs tors. theta energy: -65.019
Dist. restrs. and SS energy: 6.145 (S_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: 440
Temperature: 1.350000
Total energy: -687.000182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.000182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.413532 (E_RNA)
where:
Base-Base interactions energy: -431.446
where: short stacking energy: -159.886
Base-Backbone interact. energy: -2.142
local terms energy: -263.825641
where:
bonds (distance) C4'-P energy: -62.420
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -67.761
flat angles P-C4'-P energy: -38.578
tors. eta vs tors. theta energy: -35.261
Dist. restrs. and SS energy: 10.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1313.792766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.792766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.110414 (E_RNA)
where:
Base-Base interactions energy: -887.542
where: short stacking energy: -367.198
Base-Backbone interact. energy: -0.544
local terms energy: -430.024710
where:
bonds (distance) C4'-P energy: -79.966
bonds (distance) P-C4' energy: -77.619
flat angles C4'-P-C4' energy: -90.615
flat angles P-C4'-P energy: -63.256
tors. eta vs tors. theta energy: -118.568
Dist. restrs. and SS energy: 4.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1281.149031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.149031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.388856 (E_RNA)
where:
Base-Base interactions energy: -853.280
where: short stacking energy: -374.733
Base-Backbone interact. energy: -0.675
local terms energy: -431.433777
where:
bonds (distance) C4'-P energy: -75.431
bonds (distance) P-C4' energy: -75.858
flat angles C4'-P-C4' energy: -98.320
flat angles P-C4'-P energy: -56.922
tors. eta vs tors. theta energy: -124.902
Dist. restrs. and SS energy: 4.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1171.201061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.201061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.782136 (E_RNA)
where:
Base-Base interactions energy: -805.609
where: short stacking energy: -319.042
Base-Backbone interact. energy: -1.234
local terms energy: -368.939570
where:
bonds (distance) C4'-P energy: -70.022
bonds (distance) P-C4' energy: -76.305
flat angles C4'-P-C4' energy: -74.097
flat angles P-C4'-P energy: -47.913
tors. eta vs tors. theta energy: -100.603
Dist. restrs. and SS energy: 4.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1133.281064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.281064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.424343 (E_RNA)
where:
Base-Base interactions energy: -758.694
where: short stacking energy: -292.158
Base-Backbone interact. energy: -0.778
local terms energy: -376.952103
where:
bonds (distance) C4'-P energy: -76.786
bonds (distance) P-C4' energy: -66.474
flat angles C4'-P-C4' energy: -81.644
flat angles P-C4'-P energy: -50.421
tors. eta vs tors. theta energy: -101.627
Dist. restrs. and SS energy: 3.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1070.500464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.500464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.360265 (E_RNA)
where:
Base-Base interactions energy: -722.852
where: short stacking energy: -268.568
Base-Backbone interact. energy: 0.270
local terms energy: -354.778430
where:
bonds (distance) C4'-P energy: -71.480
bonds (distance) P-C4' energy: -66.190
flat angles C4'-P-C4' energy: -67.455
flat angles P-C4'-P energy: -51.590
tors. eta vs tors. theta energy: -98.064
Dist. restrs. and SS energy: 6.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -933.179247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.179247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.162875 (E_RNA)
where:
Base-Base interactions energy: -585.471
where: short stacking energy: -235.531
Base-Backbone interact. energy: -1.601
local terms energy: -350.090884
where:
bonds (distance) C4'-P energy: -80.631
bonds (distance) P-C4' energy: -72.490
flat angles C4'-P-C4' energy: -88.310
flat angles P-C4'-P energy: -44.923
tors. eta vs tors. theta energy: -63.737
Dist. restrs. and SS energy: 3.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -834.509334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.509334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.626411 (E_RNA)
where:
Base-Base interactions energy: -515.759
where: short stacking energy: -204.308
Base-Backbone interact. energy: 1.149
local terms energy: -321.015807
where:
bonds (distance) C4'-P energy: -80.859
bonds (distance) P-C4' energy: -60.222
flat angles C4'-P-C4' energy: -60.237
flat angles P-C4'-P energy: -52.287
tors. eta vs tors. theta energy: -67.411
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: 8, replica: 1
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -798.643038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.643038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.173492 (E_RNA)
where:
Base-Base interactions energy: -523.474
where: short stacking energy: -204.421
Base-Backbone interact. energy: -2.040
local terms energy: -277.659845
where:
bonds (distance) C4'-P energy: -56.456
bonds (distance) P-C4' energy: -61.597
flat angles C4'-P-C4' energy: -60.305
flat angles P-C4'-P energy: -37.069
tors. eta vs tors. theta energy: -62.232
Dist. restrs. and SS energy: 4.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -767.508891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.508891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.533055 (E_RNA)
where:
Base-Base interactions energy: -483.004
where: short stacking energy: -198.075
Base-Backbone interact. energy: 1.355
local terms energy: -289.883718
where:
bonds (distance) C4'-P energy: -51.732
bonds (distance) P-C4' energy: -67.283
flat angles C4'-P-C4' energy: -67.217
flat angles P-C4'-P energy: -53.669
tors. eta vs tors. theta energy: -49.983
Dist. restrs. and SS energy: 4.024 (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: 9
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -666.361651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.361651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.643076 (E_RNA)
where:
Base-Base interactions energy: -395.560
where: short stacking energy: -156.642
Base-Backbone interact. energy: -1.061
local terms energy: -279.022885
where:
bonds (distance) C4'-P energy: -64.873
bonds (distance) P-C4' energy: -70.675
flat angles C4'-P-C4' energy: -54.824
flat angles P-C4'-P energy: -38.958
tors. eta vs tors. theta energy: -49.692
Dist. restrs. and SS energy: 9.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1312.613848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.613848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.137742 (E_RNA)
where:
Base-Base interactions energy: -876.510
where: short stacking energy: -366.719
Base-Backbone interact. energy: 0.041
local terms energy: -440.669324
where:
bonds (distance) C4'-P energy: -79.874
bonds (distance) P-C4' energy: -76.867
flat angles C4'-P-C4' energy: -93.004
flat angles P-C4'-P energy: -67.319
tors. eta vs tors. theta energy: -123.604
Dist. restrs. and SS energy: 4.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1307.209392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.209392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.754496 (E_RNA)
where:
Base-Base interactions energy: -903.300
where: short stacking energy: -371.405
Base-Backbone interact. energy: 1.719
local terms energy: -410.173440
where:
bonds (distance) C4'-P energy: -77.829
bonds (distance) P-C4' energy: -78.129
flat angles C4'-P-C4' energy: -81.703
flat angles P-C4'-P energy: -47.199
tors. eta vs tors. theta energy: -125.314
Dist. restrs. and SS energy: 4.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1154.162376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.162376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.027610 (E_RNA)
where:
Base-Base interactions energy: -767.748
where: short stacking energy: -282.744
Base-Backbone interact. energy: -4.792
local terms energy: -385.487515
where:
bonds (distance) C4'-P energy: -63.287
bonds (distance) P-C4' energy: -77.486
flat angles C4'-P-C4' energy: -86.561
flat angles P-C4'-P energy: -58.561
tors. eta vs tors. theta energy: -99.593
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1092.469808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.469808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.334732 (E_RNA)
where:
Base-Base interactions energy: -733.309
where: short stacking energy: -298.578
Base-Backbone interact. energy: -1.583
local terms energy: -363.442114
where:
bonds (distance) C4'-P energy: -69.570
bonds (distance) P-C4' energy: -70.842
flat angles C4'-P-C4' energy: -74.256
flat angles P-C4'-P energy: -57.366
tors. eta vs tors. theta energy: -91.408
Dist. restrs. and SS energy: 5.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1077.294488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.294488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.964039 (E_RNA)
where:
Base-Base interactions energy: -724.077
where: short stacking energy: -291.236
Base-Backbone interact. energy: -2.648
local terms energy: -355.239087
where:
bonds (distance) C4'-P energy: -64.355
bonds (distance) P-C4' energy: -74.047
flat angles C4'-P-C4' energy: -81.803
flat angles P-C4'-P energy: -49.118
tors. eta vs tors. theta energy: -85.915
Dist. restrs. and SS energy: 4.670 (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: 442
Temperature: 1.150000
Total energy: -886.160303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.160303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.421098 (E_RNA)
where:
Base-Base interactions energy: -536.956
where: short stacking energy: -241.254
Base-Backbone interact. energy: -1.589
local terms energy: -354.876414
where:
bonds (distance) C4'-P energy: -80.961
bonds (distance) P-C4' energy: -76.824
flat angles C4'-P-C4' energy: -69.112
flat angles P-C4'-P energy: -53.248
tors. eta vs tors. theta energy: -74.732
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: 7, replica: 5
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -847.981778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.981778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.958287 (E_RNA)
where:
Base-Base interactions energy: -545.187
where: short stacking energy: -242.687
Base-Backbone interact. energy: -2.505
local terms energy: -301.266522
where:
bonds (distance) C4'-P energy: -55.877
bonds (distance) P-C4' energy: -66.187
flat angles C4'-P-C4' energy: -69.342
flat angles P-C4'-P energy: -42.446
tors. eta vs tors. theta energy: -67.415
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: 8, replica: 1
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -807.102255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.102255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.472864 (E_RNA)
where:
Base-Base interactions energy: -511.576
where: short stacking energy: -198.000
Base-Backbone interact. energy: 0.927
local terms energy: -300.823452
where:
bonds (distance) C4'-P energy: -74.476
bonds (distance) P-C4' energy: -62.192
flat angles C4'-P-C4' energy: -71.314
flat angles P-C4'-P energy: -44.753
tors. eta vs tors. theta energy: -48.088
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: 9, replica: 10
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -719.189946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.189946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.613224 (E_RNA)
where:
Base-Base interactions energy: -465.897
where: short stacking energy: -193.549
Base-Backbone interact. energy: -0.368
local terms energy: -260.348186
where:
bonds (distance) C4'-P energy: -59.025
bonds (distance) P-C4' energy: -69.051
flat angles C4'-P-C4' energy: -73.218
flat angles P-C4'-P energy: -25.785
tors. eta vs tors. theta energy: -33.269
Dist. restrs. and SS energy: 7.423 (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: 9
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -658.783659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.783659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.930471 (E_RNA)
where:
Base-Base interactions energy: -424.835
where: short stacking energy: -165.874
Base-Backbone interact. energy: 1.214
local terms energy: -249.309522
where:
bonds (distance) C4'-P energy: -52.932
bonds (distance) P-C4' energy: -55.187
flat angles C4'-P-C4' energy: -61.060
flat angles P-C4'-P energy: -41.649
tors. eta vs tors. theta energy: -38.482
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: 1, replica: 4
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1319.415086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.415086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.341141 (E_RNA)
where:
Base-Base interactions energy: -883.995
where: short stacking energy: -381.054
Base-Backbone interact. energy: -2.221
local terms energy: -437.124666
where:
bonds (distance) C4'-P energy: -82.542
bonds (distance) P-C4' energy: -78.648
flat angles C4'-P-C4' energy: -95.301
flat angles P-C4'-P energy: -53.174
tors. eta vs tors. theta energy: -127.460
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: 2, replica: 6
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1294.358974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.358974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.166685 (E_RNA)
where:
Base-Base interactions energy: -878.420
where: short stacking energy: -370.252
Base-Backbone interact. energy: -0.873
local terms energy: -418.873377
where:
bonds (distance) C4'-P energy: -83.329
bonds (distance) P-C4' energy: -73.515
flat angles C4'-P-C4' energy: -82.409
flat angles P-C4'-P energy: -62.534
tors. eta vs tors. theta energy: -117.086
Dist. restrs. and SS energy: 3.808 (S_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: 443
Temperature: 1.000000
Total energy: -1187.378640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.378640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.371143 (E_RNA)
where:
Base-Base interactions energy: -801.223
where: short stacking energy: -316.389
Base-Backbone interact. energy: -1.015
local terms energy: -389.133453
where:
bonds (distance) C4'-P energy: -79.522
bonds (distance) P-C4' energy: -75.887
flat angles C4'-P-C4' energy: -77.241
flat angles P-C4'-P energy: -55.519
tors. eta vs tors. theta energy: -100.964
Dist. restrs. and SS energy: 3.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1110.648357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.648357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.311066 (E_RNA)
where:
Base-Base interactions energy: -752.285
where: short stacking energy: -300.534
Base-Backbone interact. energy: -1.841
local terms energy: -360.185439
where:
bonds (distance) C4'-P energy: -70.181
bonds (distance) P-C4' energy: -69.578
flat angles C4'-P-C4' energy: -73.389
flat angles P-C4'-P energy: -54.119
tors. eta vs tors. theta energy: -92.918
Dist. restrs. and SS energy: 3.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1055.262154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.262154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.490126 (E_RNA)
where:
Base-Base interactions energy: -710.028
where: short stacking energy: -298.637
Base-Backbone interact. energy: -2.167
local terms energy: -347.295109
where:
bonds (distance) C4'-P energy: -54.262
bonds (distance) P-C4' energy: -65.947
flat angles C4'-P-C4' energy: -78.791
flat angles P-C4'-P energy: -60.782
tors. eta vs tors. theta energy: -87.512
Dist. restrs. and SS energy: 4.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -869.410706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.410706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.917122 (E_RNA)
where:
Base-Base interactions energy: -560.419
where: short stacking energy: -239.769
Base-Backbone interact. energy: -1.273
local terms energy: -311.225382
where:
bonds (distance) C4'-P energy: -61.284
bonds (distance) P-C4' energy: -75.827
flat angles C4'-P-C4' energy: -71.267
flat angles P-C4'-P energy: -48.355
tors. eta vs tors. theta energy: -54.492
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -837.621265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.621265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.738751 (E_RNA)
where:
Base-Base interactions energy: -532.494
where: short stacking energy: -215.257
Base-Backbone interact. energy: -0.260
local terms energy: -307.985184
where:
bonds (distance) C4'-P energy: -70.706
bonds (distance) P-C4' energy: -63.663
flat angles C4'-P-C4' energy: -67.079
flat angles P-C4'-P energy: -51.206
tors. eta vs tors. theta energy: -55.331
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: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -887.246886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.246886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.820812 (E_RNA)
where:
Base-Base interactions energy: -565.204
where: short stacking energy: -225.701
Base-Backbone interact. energy: -1.069
local terms energy: -324.548111
where:
bonds (distance) C4'-P energy: -78.330
bonds (distance) P-C4' energy: -71.774
flat angles C4'-P-C4' energy: -70.394
flat angles P-C4'-P energy: -39.826
tors. eta vs tors. theta energy: -64.223
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: 9, replica: 10
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -715.699823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.699823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.295349 (E_RNA)
where:
Base-Base interactions energy: -457.659
where: short stacking energy: -177.957
Base-Backbone interact. energy: -0.569
local terms energy: -268.067988
where:
bonds (distance) C4'-P energy: -64.098
bonds (distance) P-C4' energy: -67.077
flat angles C4'-P-C4' energy: -59.427
flat angles P-C4'-P energy: -33.040
tors. eta vs tors. theta energy: -44.426
Dist. restrs. and SS energy: 10.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -680.953071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.953071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.761940 (E_RNA)
where:
Base-Base interactions energy: -426.445
where: short stacking energy: -165.911
Base-Backbone interact. energy: -3.485
local terms energy: -258.831810
where:
bonds (distance) C4'-P energy: -67.221
bonds (distance) P-C4' energy: -53.751
flat angles C4'-P-C4' energy: -59.209
flat angles P-C4'-P energy: -39.631
tors. eta vs tors. theta energy: -39.020
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: 1, replica: 6
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1343.177777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.177777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.296361 (E_RNA)
where:
Base-Base interactions energy: -922.984
where: short stacking energy: -377.084
Base-Backbone interact. energy: -0.971
local terms energy: -423.340986
where:
bonds (distance) C4'-P energy: -85.099
bonds (distance) P-C4' energy: -75.428
flat angles C4'-P-C4' energy: -83.164
flat angles P-C4'-P energy: -53.177
tors. eta vs tors. theta energy: -126.474
Dist. restrs. and SS energy: 4.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1289.764394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.764394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.500070 (E_RNA)
where:
Base-Base interactions energy: -877.011
where: short stacking energy: -371.467
Base-Backbone interact. energy: 0.705
local terms energy: -417.193811
where:
bonds (distance) C4'-P energy: -69.801
bonds (distance) P-C4' energy: -70.705
flat angles C4'-P-C4' energy: -92.625
flat angles P-C4'-P energy: -57.215
tors. eta vs tors. theta energy: -126.847
Dist. restrs. and SS energy: 3.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1187.749131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.749131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.560540 (E_RNA)
where:
Base-Base interactions energy: -809.108
where: short stacking energy: -298.102
Base-Backbone interact. energy: -1.211
local terms energy: -382.240741
where:
bonds (distance) C4'-P energy: -69.279
bonds (distance) P-C4' energy: -82.656
flat angles C4'-P-C4' energy: -75.210
flat angles P-C4'-P energy: -52.313
tors. eta vs tors. theta energy: -102.782
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1132.776398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.776398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.107661 (E_RNA)
where:
Base-Base interactions energy: -758.766
where: short stacking energy: -300.667
Base-Backbone interact. energy: -0.694
local terms energy: -377.647441
where:
bonds (distance) C4'-P energy: -59.749
bonds (distance) P-C4' energy: -77.518
flat angles C4'-P-C4' energy: -82.162
flat angles P-C4'-P energy: -53.719
tors. eta vs tors. theta energy: -104.498
Dist. restrs. and SS energy: 4.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1039.686224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.686224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.417983 (E_RNA)
where:
Base-Base interactions energy: -690.663
where: short stacking energy: -281.527
Base-Backbone interact. energy: -1.901
local terms energy: -351.853971
where:
bonds (distance) C4'-P energy: -77.483
bonds (distance) P-C4' energy: -67.467
flat angles C4'-P-C4' energy: -74.962
flat angles P-C4'-P energy: -44.122
tors. eta vs tors. theta energy: -87.819
Dist. restrs. and SS energy: 4.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -883.254834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.254834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.402807 (E_RNA)
where:
Base-Base interactions energy: -572.908
where: short stacking energy: -244.040
Base-Backbone interact. energy: -0.653
local terms energy: -313.841547
where:
bonds (distance) C4'-P energy: -59.311
bonds (distance) P-C4' energy: -64.687
flat angles C4'-P-C4' energy: -68.337
flat angles P-C4'-P energy: -34.743
tors. eta vs tors. theta energy: -86.764
Dist. restrs. and SS energy: 4.148 (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: 5
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -853.417429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.417429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.250057 (E_RNA)
where:
Base-Base interactions energy: -561.449
where: short stacking energy: -220.460
Base-Backbone interact. energy: -0.578
local terms energy: -295.222570
where:
bonds (distance) C4'-P energy: -63.718
bonds (distance) P-C4' energy: -78.745
flat angles C4'-P-C4' energy: -53.781
flat angles P-C4'-P energy: -37.451
tors. eta vs tors. theta energy: -61.527
Dist. restrs. and SS energy: 3.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -839.557446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.557446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.339051 (E_RNA)
where:
Base-Base interactions energy: -533.108
where: short stacking energy: -217.885
Base-Backbone interact. energy: -1.024
local terms energy: -311.207013
where:
bonds (distance) C4'-P energy: -70.488
bonds (distance) P-C4' energy: -56.954
flat angles C4'-P-C4' energy: -62.747
flat angles P-C4'-P energy: -54.718
tors. eta vs tors. theta energy: -66.299
Dist. restrs. and SS energy: 5.782 (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: 444
Temperature: 1.300000
Total energy: -767.921363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.921363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.561106 (E_RNA)
where:
Base-Base interactions energy: -477.647
where: short stacking energy: -185.777
Base-Backbone interact. energy: 1.222
local terms energy: -302.136332
where:
bonds (distance) C4'-P energy: -71.341
bonds (distance) P-C4' energy: -55.645
flat angles C4'-P-C4' energy: -69.709
flat angles P-C4'-P energy: -44.951
tors. eta vs tors. theta energy: -60.491
Dist. restrs. and SS energy: 10.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -690.758255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.758255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.874274 (E_RNA)
where:
Base-Base interactions energy: -416.994
where: short stacking energy: -183.902
Base-Backbone interact. energy: -1.051
local terms energy: -278.828994
where:
bonds (distance) C4'-P energy: -71.181
bonds (distance) P-C4' energy: -65.236
flat angles C4'-P-C4' energy: -61.181
flat angles P-C4'-P energy: -43.337
tors. eta vs tors. theta energy: -37.894
Dist. restrs. and SS energy: 6.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1331.870161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.870161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.105545 (E_RNA)
where:
Base-Base interactions energy: -908.705
where: short stacking energy: -382.924
Base-Backbone interact. energy: 1.869
local terms energy: -429.269947
where:
bonds (distance) C4'-P energy: -80.295
bonds (distance) P-C4' energy: -75.572
flat angles C4'-P-C4' energy: -87.540
flat angles P-C4'-P energy: -60.589
tors. eta vs tors. theta energy: -125.273
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1255.644978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.644978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.106163 (E_RNA)
where:
Base-Base interactions energy: -845.724
where: short stacking energy: -361.159
Base-Backbone interact. energy: -0.169
local terms energy: -415.212999
where:
bonds (distance) C4'-P energy: -68.401
bonds (distance) P-C4' energy: -75.831
flat angles C4'-P-C4' energy: -83.279
flat angles P-C4'-P energy: -63.372
tors. eta vs tors. theta energy: -124.330
Dist. restrs. and SS energy: 5.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1170.062278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.062278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.366469 (E_RNA)
where:
Base-Base interactions energy: -788.379
where: short stacking energy: -304.543
Base-Backbone interact. energy: -1.861
local terms energy: -384.126085
where:
bonds (distance) C4'-P energy: -77.134
bonds (distance) P-C4' energy: -75.037
flat angles C4'-P-C4' energy: -73.455
flat angles P-C4'-P energy: -59.285
tors. eta vs tors. theta energy: -99.215
Dist. restrs. and SS energy: 4.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1168.451256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.451256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.912456 (E_RNA)
where:
Base-Base interactions energy: -791.019
where: short stacking energy: -323.468
Base-Backbone interact. energy: 2.937
local terms energy: -385.829881
where:
bonds (distance) C4'-P energy: -72.052
bonds (distance) P-C4' energy: -79.028
flat angles C4'-P-C4' energy: -80.113
flat angles P-C4'-P energy: -55.338
tors. eta vs tors. theta energy: -99.299
Dist. restrs. and SS energy: 5.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1045.656895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.656895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.914885 (E_RNA)
where:
Base-Base interactions energy: -695.283
where: short stacking energy: -280.778
Base-Backbone interact. energy: -0.501
local terms energy: -356.131298
where:
bonds (distance) C4'-P energy: -69.761
bonds (distance) P-C4' energy: -71.052
flat angles C4'-P-C4' energy: -79.778
flat angles P-C4'-P energy: -46.440
tors. eta vs tors. theta energy: -89.100
Dist. restrs. and SS energy: 6.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -906.229055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.229055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.156431 (E_RNA)
where:
Base-Base interactions energy: -572.280
where: short stacking energy: -235.833
Base-Backbone interact. energy: -3.702
local terms energy: -336.173511
where:
bonds (distance) C4'-P energy: -69.838
bonds (distance) P-C4' energy: -72.885
flat angles C4'-P-C4' energy: -70.931
flat angles P-C4'-P energy: -44.027
tors. eta vs tors. theta energy: -78.492
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: 7, replica: 5
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -866.622145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.622145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.509949 (E_RNA)
where:
Base-Base interactions energy: -554.330
where: short stacking energy: -233.220
Base-Backbone interact. energy: -0.956
local terms energy: -316.223495
where:
bonds (distance) C4'-P energy: -68.235
bonds (distance) P-C4' energy: -74.965
flat angles C4'-P-C4' energy: -71.276
flat angles P-C4'-P energy: -42.361
tors. eta vs tors. theta energy: -59.386
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: 8, replica: 1
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -849.909344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.909344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.865279 (E_RNA)
where:
Base-Base interactions energy: -551.023
where: short stacking energy: -229.815
Base-Backbone interact. energy: -0.477
local terms energy: -303.365397
where:
bonds (distance) C4'-P energy: -75.929
bonds (distance) P-C4' energy: -63.149
flat angles C4'-P-C4' energy: -63.179
flat angles P-C4'-P energy: -36.897
tors. eta vs tors. theta energy: -64.212
Dist. restrs. and SS energy: 4.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -794.777311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.777311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.218110 (E_RNA)
where:
Base-Base interactions energy: -521.358
where: short stacking energy: -206.120
Base-Backbone interact. energy: 1.827
local terms energy: -279.686598
where:
bonds (distance) C4'-P energy: -63.307
bonds (distance) P-C4' energy: -63.313
flat angles C4'-P-C4' energy: -70.995
flat angles P-C4'-P energy: -36.248
tors. eta vs tors. theta energy: -45.823
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: 10, replica: 9
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -706.775966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.775966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.827797 (E_RNA)
where:
Base-Base interactions energy: -442.731
where: short stacking energy: -188.594
Base-Backbone interact. energy: -0.765
local terms energy: -268.331497
where:
bonds (distance) C4'-P energy: -62.873
bonds (distance) P-C4' energy: -67.478
flat angles C4'-P-C4' energy: -61.736
flat angles P-C4'-P energy: -36.734
tors. eta vs tors. theta energy: -39.510
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: 1, replica: 6
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1332.601269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.601269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.989804 (E_RNA)
where:
Base-Base interactions energy: -897.015
where: short stacking energy: -355.002
Base-Backbone interact. energy: 2.324
local terms energy: -442.298927
where:
bonds (distance) C4'-P energy: -77.516
bonds (distance) P-C4' energy: -79.682
flat angles C4'-P-C4' energy: -91.820
flat angles P-C4'-P energy: -67.248
tors. eta vs tors. theta energy: -126.032
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1281.953684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.953684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.732588 (E_RNA)
where:
Base-Base interactions energy: -841.762
where: short stacking energy: -363.619
Base-Backbone interact. energy: -1.550
local terms energy: -442.420266
where:
bonds (distance) C4'-P energy: -76.255
bonds (distance) P-C4' energy: -84.883
flat angles C4'-P-C4' energy: -90.876
flat angles P-C4'-P energy: -61.794
tors. eta vs tors. theta energy: -128.613
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: 3, replica: 2
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1218.524778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.524778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.556347 (E_RNA)
where:
Base-Base interactions energy: -815.834
where: short stacking energy: -334.745
Base-Backbone interact. energy: -1.746
local terms energy: -404.976518
where:
bonds (distance) C4'-P energy: -75.718
bonds (distance) P-C4' energy: -64.328
flat angles C4'-P-C4' energy: -90.496
flat angles P-C4'-P energy: -55.373
tors. eta vs tors. theta energy: -119.062
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1146.026932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.026932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.754611 (E_RNA)
where:
Base-Base interactions energy: -774.699
where: short stacking energy: -293.057
Base-Backbone interact. energy: 0.989
local terms energy: -380.045079
where:
bonds (distance) C4'-P energy: -72.174
bonds (distance) P-C4' energy: -80.765
flat angles C4'-P-C4' energy: -77.836
flat angles P-C4'-P energy: -42.112
tors. eta vs tors. theta energy: -107.159
Dist. restrs. and SS energy: 7.728 (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: 8
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1062.211504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.211504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.494825 (E_RNA)
where:
Base-Base interactions energy: -698.809
where: short stacking energy: -266.149
Base-Backbone interact. energy: 1.642
local terms energy: -369.328010
where:
bonds (distance) C4'-P energy: -72.159
bonds (distance) P-C4' energy: -79.262
flat angles C4'-P-C4' energy: -82.960
flat angles P-C4'-P energy: -50.604
tors. eta vs tors. theta energy: -84.343
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: 6, replica: 7
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -931.094909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.094909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.523293 (E_RNA)
where:
Base-Base interactions energy: -593.703
where: short stacking energy: -257.512
Base-Backbone interact. energy: -0.647
local terms energy: -342.173324
where:
bonds (distance) C4'-P energy: -68.949
bonds (distance) P-C4' energy: -75.701
flat angles C4'-P-C4' energy: -81.099
flat angles P-C4'-P energy: -49.717
tors. eta vs tors. theta energy: -66.707
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: 7, replica: 5
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -866.392416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.392416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.515255 (E_RNA)
where:
Base-Base interactions energy: -551.925
where: short stacking energy: -219.812
Base-Backbone interact. energy: 2.090
local terms energy: -321.680358
where:
bonds (distance) C4'-P energy: -78.211
bonds (distance) P-C4' energy: -67.686
flat angles C4'-P-C4' energy: -74.136
flat angles P-C4'-P energy: -46.273
tors. eta vs tors. theta energy: -55.374
Dist. restrs. and SS energy: 5.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -814.521545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.521545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.074637 (E_RNA)
where:
Base-Base interactions energy: -529.027
where: short stacking energy: -203.742
Base-Backbone interact. energy: -1.330
local terms energy: -292.716947
where:
bonds (distance) C4'-P energy: -68.300
bonds (distance) P-C4' energy: -68.902
flat angles C4'-P-C4' energy: -61.149
flat angles P-C4'-P energy: -40.199
tors. eta vs tors. theta energy: -54.166
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: 9, replica: 10
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -808.646668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.646668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.870297 (E_RNA)
where:
Base-Base interactions energy: -507.378
where: short stacking energy: -209.713
Base-Backbone interact. energy: 0.571
local terms energy: -306.062980
where:
bonds (distance) C4'-P energy: -52.198
bonds (distance) P-C4' energy: -75.595
flat angles C4'-P-C4' energy: -71.031
flat angles P-C4'-P energy: -51.362
tors. eta vs tors. theta energy: -55.877
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: 10, replica: 9
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -689.058570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.058570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.655568 (E_RNA)
where:
Base-Base interactions energy: -405.762
where: short stacking energy: -159.136
Base-Backbone interact. energy: -1.041
local terms energy: -285.852531
where:
bonds (distance) C4'-P energy: -63.584
bonds (distance) P-C4' energy: -65.395
flat angles C4'-P-C4' energy: -60.147
flat angles P-C4'-P energy: -43.389
tors. eta vs tors. theta energy: -53.337
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1323.839791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.839791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.474040 (E_RNA)
where:
Base-Base interactions energy: -889.663
where: short stacking energy: -365.296
Base-Backbone interact. energy: -0.352
local terms energy: -438.459066
where:
bonds (distance) C4'-P energy: -85.594
bonds (distance) P-C4' energy: -89.974
flat angles C4'-P-C4' energy: -80.672
flat angles P-C4'-P energy: -57.715
tors. eta vs tors. theta energy: -124.503
Dist. restrs. and SS energy: 4.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1286.083414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.083414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.406698 (E_RNA)
where:
Base-Base interactions energy: -855.322
where: short stacking energy: -337.215
Base-Backbone interact. energy: -2.039
local terms energy: -433.045769
where:
bonds (distance) C4'-P energy: -84.714
bonds (distance) P-C4' energy: -89.382
flat angles C4'-P-C4' energy: -83.625
flat angles P-C4'-P energy: -59.658
tors. eta vs tors. theta energy: -115.667
Dist. restrs. and SS energy: 4.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1200.294787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.294787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.625648 (E_RNA)
where:
Base-Base interactions energy: -803.556
where: short stacking energy: -324.059
Base-Backbone interact. energy: -0.985
local terms energy: -400.084847
where:
bonds (distance) C4'-P energy: -68.228
bonds (distance) P-C4' energy: -80.013
flat angles C4'-P-C4' energy: -81.037
flat angles P-C4'-P energy: -56.546
tors. eta vs tors. theta energy: -114.261
Dist. restrs. and SS energy: 4.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1076.954272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.954272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.504885 (E_RNA)
where:
Base-Base interactions energy: -699.708
where: short stacking energy: -294.929
Base-Backbone interact. energy: -0.566
local terms energy: -382.230249
where:
bonds (distance) C4'-P energy: -70.921
bonds (distance) P-C4' energy: -79.055
flat angles C4'-P-C4' energy: -86.827
flat angles P-C4'-P energy: -54.743
tors. eta vs tors. theta energy: -90.683
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: 5, replica: 3
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1082.186843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.186843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.677457 (E_RNA)
where:
Base-Base interactions energy: -750.333
where: short stacking energy: -273.619
Base-Backbone interact. energy: -2.767
local terms energy: -332.577836
where:
bonds (distance) C4'-P energy: -67.630
bonds (distance) P-C4' energy: -65.626
flat angles C4'-P-C4' energy: -71.575
flat angles P-C4'-P energy: -44.317
tors. eta vs tors. theta energy: -83.430
Dist. restrs. and SS energy: 3.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -916.235044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.235044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.788140 (E_RNA)
where:
Base-Base interactions energy: -591.797
where: short stacking energy: -245.806
Base-Backbone interact. energy: 1.595
local terms energy: -330.586539
where:
bonds (distance) C4'-P energy: -68.832
bonds (distance) P-C4' energy: -55.425
flat angles C4'-P-C4' energy: -79.871
flat angles P-C4'-P energy: -58.346
tors. eta vs tors. theta energy: -68.113
Dist. restrs. and SS energy: 4.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -872.795260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.795260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.355206 (E_RNA)
where:
Base-Base interactions energy: -547.588
where: short stacking energy: -236.730
Base-Backbone interact. energy: 0.164
local terms energy: -328.931609
where:
bonds (distance) C4'-P energy: -73.775
bonds (distance) P-C4' energy: -64.947
flat angles C4'-P-C4' energy: -77.616
flat angles P-C4'-P energy: -51.042
tors. eta vs tors. theta energy: -61.552
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -844.044183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.044183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.359249 (E_RNA)
where:
Base-Base interactions energy: -557.043
where: short stacking energy: -235.189
Base-Backbone interact. energy: -2.410
local terms energy: -289.906068
where:
bonds (distance) C4'-P energy: -54.672
bonds (distance) P-C4' energy: -62.060
flat angles C4'-P-C4' energy: -72.718
flat angles P-C4'-P energy: -40.797
tors. eta vs tors. theta energy: -59.659
Dist. restrs. and SS energy: 5.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -813.549639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.549639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.487063 (E_RNA)
where:
Base-Base interactions energy: -516.049
where: short stacking energy: -217.831
Base-Backbone interact. energy: -0.253
local terms energy: -302.185425
where:
bonds (distance) C4'-P energy: -58.606
bonds (distance) P-C4' energy: -74.915
flat angles C4'-P-C4' energy: -66.045
flat angles P-C4'-P energy: -46.517
tors. eta vs tors. theta energy: -56.103
Dist. restrs. and SS energy: 4.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -757.161424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.161424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.539419 (E_RNA)
where:
Base-Base interactions energy: -504.687
where: short stacking energy: -200.953
Base-Backbone interact. energy: 0.805
local terms energy: -260.657502
where:
bonds (distance) C4'-P energy: -53.640
bonds (distance) P-C4' energy: -64.975
flat angles C4'-P-C4' energy: -45.700
flat angles P-C4'-P energy: -35.607
tors. eta vs tors. theta energy: -60.735
Dist. restrs. and SS energy: 7.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1311.542776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.542776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.762443 (E_RNA)
where:
Base-Base interactions energy: -895.151
where: short stacking energy: -365.505
Base-Backbone interact. energy: -2.439
local terms energy: -418.172507
where:
bonds (distance) C4'-P energy: -72.671
bonds (distance) P-C4' energy: -75.319
flat angles C4'-P-C4' energy: -88.163
flat angles P-C4'-P energy: -63.265
tors. eta vs tors. theta energy: -118.755
Dist. restrs. and SS energy: 4.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1304.568612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.568612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.901583 (E_RNA)
where:
Base-Base interactions energy: -878.950
where: short stacking energy: -364.821
Base-Backbone interact. energy: 0.101
local terms energy: -430.052502
where:
bonds (distance) C4'-P energy: -78.399
bonds (distance) P-C4' energy: -78.039
flat angles C4'-P-C4' energy: -79.700
flat angles P-C4'-P energy: -67.476
tors. eta vs tors. theta energy: -126.438
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: 3, replica: 2
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1219.906950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.906950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.880405 (E_RNA)
where:
Base-Base interactions energy: -817.130
where: short stacking energy: -321.964
Base-Backbone interact. energy: 2.665
local terms energy: -409.415867
where:
bonds (distance) C4'-P energy: -83.422
bonds (distance) P-C4' energy: -75.910
flat angles C4'-P-C4' energy: -78.669
flat angles P-C4'-P energy: -59.488
tors. eta vs tors. theta energy: -111.927
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: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1083.098428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.098428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.770545 (E_RNA)
where:
Base-Base interactions energy: -707.114
where: short stacking energy: -288.855
Base-Backbone interact. energy: -1.433
local terms energy: -378.224392
where:
bonds (distance) C4'-P energy: -79.622
bonds (distance) P-C4' energy: -74.804
flat angles C4'-P-C4' energy: -85.380
flat angles P-C4'-P energy: -48.056
tors. eta vs tors. theta energy: -90.362
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1096.913934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.913934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.444698 (E_RNA)
where:
Base-Base interactions energy: -734.432
where: short stacking energy: -244.634
Base-Backbone interact. energy: -2.079
local terms energy: -364.933616
where:
bonds (distance) C4'-P energy: -63.508
bonds (distance) P-C4' energy: -77.764
flat angles C4'-P-C4' energy: -83.899
flat angles P-C4'-P energy: -59.587
tors. eta vs tors. theta energy: -80.176
Dist. restrs. and SS energy: 4.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -934.874120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.874120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.937310 (E_RNA)
where:
Base-Base interactions energy: -610.089
where: short stacking energy: -216.582
Base-Backbone interact. energy: 2.639
local terms energy: -334.486877
where:
bonds (distance) C4'-P energy: -78.449
bonds (distance) P-C4' energy: -69.937
flat angles C4'-P-C4' energy: -72.458
flat angles P-C4'-P energy: -50.477
tors. eta vs tors. theta energy: -63.166
Dist. restrs. and SS energy: 7.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -861.396140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.396140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.192474 (E_RNA)
where:
Base-Base interactions energy: -564.144
where: short stacking energy: -242.973
Base-Backbone interact. energy: 1.899
local terms energy: -302.947030
where:
bonds (distance) C4'-P energy: -60.479
bonds (distance) P-C4' energy: -69.905
flat angles C4'-P-C4' energy: -66.529
flat angles P-C4'-P energy: -33.851
tors. eta vs tors. theta energy: -72.183
Dist. restrs. and SS energy: 3.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -808.770324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.770324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.487220 (E_RNA)
where:
Base-Base interactions energy: -516.623
where: short stacking energy: -211.357
Base-Backbone interact. energy: -2.705
local terms energy: -294.159088
where:
bonds (distance) C4'-P energy: -74.954
bonds (distance) P-C4' energy: -66.417
flat angles C4'-P-C4' energy: -57.390
flat angles P-C4'-P energy: -37.254
tors. eta vs tors. theta energy: -58.144
Dist. restrs. and SS energy: 4.717 (S_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: 448
Temperature: 1.300000
Total energy: -828.007164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.007164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.247954 (E_RNA)
where:
Base-Base interactions energy: -528.363
where: short stacking energy: -209.086
Base-Backbone interact. energy: -0.908
local terms energy: -302.977128
where:
bonds (distance) C4'-P energy: -69.339
bonds (distance) P-C4' energy: -62.931
flat angles C4'-P-C4' energy: -81.543
flat angles P-C4'-P energy: -35.461
tors. eta vs tors. theta energy: -53.703
Dist. restrs. and SS energy: 4.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -691.055905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.055905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.664755 (E_RNA)
where:
Base-Base interactions energy: -457.836
where: short stacking energy: -176.726
Base-Backbone interact. energy: 1.092
local terms energy: -245.920628
where:
bonds (distance) C4'-P energy: -49.665
bonds (distance) P-C4' energy: -53.323
flat angles C4'-P-C4' energy: -67.833
flat angles P-C4'-P energy: -30.594
tors. eta vs tors. theta energy: -44.505
Dist. restrs. and SS energy: 11.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1315.918546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.918546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.680548 (E_RNA)
where:
Base-Base interactions energy: -886.221
where: short stacking energy: -342.929
Base-Backbone interact. energy: -1.517
local terms energy: -431.942253
where:
bonds (distance) C4'-P energy: -81.478
bonds (distance) P-C4' energy: -87.419
flat angles C4'-P-C4' energy: -86.271
flat angles P-C4'-P energy: -58.276
tors. eta vs tors. theta energy: -118.499
Dist. restrs. and SS energy: 3.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1291.807842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.807842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.719089 (E_RNA)
where:
Base-Base interactions energy: -854.116
where: short stacking energy: -356.641
Base-Backbone interact. energy: -0.675
local terms energy: -440.928325
where:
bonds (distance) C4'-P energy: -79.982
bonds (distance) P-C4' energy: -76.985
flat angles C4'-P-C4' energy: -92.988
flat angles P-C4'-P energy: -66.565
tors. eta vs tors. theta energy: -124.409
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1156.527830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.527830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.594436 (E_RNA)
where:
Base-Base interactions energy: -769.041
where: short stacking energy: -295.352
Base-Backbone interact. energy: -0.226
local terms energy: -390.328142
where:
bonds (distance) C4'-P energy: -80.161
bonds (distance) P-C4' energy: -74.298
flat angles C4'-P-C4' energy: -87.639
flat angles P-C4'-P energy: -50.557
tors. eta vs tors. theta energy: -97.673
Dist. restrs. and SS energy: 3.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1139.841051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.841051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.111199 (E_RNA)
where:
Base-Base interactions energy: -772.066
where: short stacking energy: -302.799
Base-Backbone interact. energy: -2.063
local terms energy: -369.981911
where:
bonds (distance) C4'-P energy: -75.243
bonds (distance) P-C4' energy: -72.993
flat angles C4'-P-C4' energy: -74.540
flat angles P-C4'-P energy: -48.829
tors. eta vs tors. theta energy: -98.377
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: 5, replica: 8
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1028.318293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.318293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.715744 (E_RNA)
where:
Base-Base interactions energy: -689.123
where: short stacking energy: -263.015
Base-Backbone interact. energy: 0.785
local terms energy: -343.377318
where:
bonds (distance) C4'-P energy: -74.782
bonds (distance) P-C4' energy: -66.541
flat angles C4'-P-C4' energy: -74.049
flat angles P-C4'-P energy: -46.874
tors. eta vs tors. theta energy: -81.131
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: 6, replica: 5
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -871.321936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.321936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.963465 (E_RNA)
where:
Base-Base interactions energy: -549.387
where: short stacking energy: -226.210
Base-Backbone interact. energy: 0.762
local terms energy: -326.338778
where:
bonds (distance) C4'-P energy: -66.615
bonds (distance) P-C4' energy: -74.908
flat angles C4'-P-C4' energy: -82.078
flat angles P-C4'-P energy: -45.402
tors. eta vs tors. theta energy: -57.335
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: 7, replica: 7
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -891.195816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.195816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.727425 (E_RNA)
where:
Base-Base interactions energy: -554.102
where: short stacking energy: -219.603
Base-Backbone interact. energy: -0.441
local terms energy: -342.184389
where:
bonds (distance) C4'-P energy: -65.972
bonds (distance) P-C4' energy: -81.528
flat angles C4'-P-C4' energy: -77.690
flat angles P-C4'-P energy: -51.203
tors. eta vs tors. theta energy: -65.792
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: 1
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -856.000244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.000244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.375401 (E_RNA)
where:
Base-Base interactions energy: -545.390
where: short stacking energy: -217.197
Base-Backbone interact. energy: 0.142
local terms energy: -316.127994
where:
bonds (distance) C4'-P energy: -61.964
bonds (distance) P-C4' energy: -83.777
flat angles C4'-P-C4' energy: -68.144
flat angles P-C4'-P energy: -44.631
tors. eta vs tors. theta energy: -57.613
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: 10
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -813.289737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.289737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.886263 (E_RNA)
where:
Base-Base interactions energy: -514.581
where: short stacking energy: -215.924
Base-Backbone interact. energy: 2.460
local terms energy: -306.765158
where:
bonds (distance) C4'-P energy: -74.540
bonds (distance) P-C4' energy: -69.015
flat angles C4'-P-C4' energy: -71.759
flat angles P-C4'-P energy: -37.090
tors. eta vs tors. theta energy: -54.361
Dist. restrs. and SS energy: 5.597 (S_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: 449
Temperature: 1.350000
Total energy: -709.013400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.013400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.083169 (E_RNA)
where:
Base-Base interactions energy: -461.171
where: short stacking energy: -185.882
Base-Backbone interact. energy: 0.095
local terms energy: -258.007219
where:
bonds (distance) C4'-P energy: -55.674
bonds (distance) P-C4' energy: -58.778
flat angles C4'-P-C4' energy: -69.418
flat angles P-C4'-P energy: -34.032
tors. eta vs tors. theta energy: -40.105
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: 1, replica: 6
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1300.793157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.793157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.940280 (E_RNA)
where:
Base-Base interactions energy: -873.066
where: short stacking energy: -370.914
Base-Backbone interact. energy: -0.935
local terms energy: -430.939070
where:
bonds (distance) C4'-P energy: -77.670
bonds (distance) P-C4' energy: -78.098
flat angles C4'-P-C4' energy: -100.396
flat angles P-C4'-P energy: -49.917
tors. eta vs tors. theta energy: -124.858
Dist. restrs. and SS energy: 4.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1277.842427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.842427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.228213 (E_RNA)
where:
Base-Base interactions energy: -856.524
where: short stacking energy: -353.753
Base-Backbone interact. energy: -0.849
local terms energy: -424.855272
where:
bonds (distance) C4'-P energy: -76.739
bonds (distance) P-C4' energy: -78.160
flat angles C4'-P-C4' energy: -86.591
flat angles P-C4'-P energy: -60.199
tors. eta vs tors. theta energy: -123.166
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: 3, replica: 3
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1138.600865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.600865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.252846 (E_RNA)
where:
Base-Base interactions energy: -777.954
where: short stacking energy: -288.902
Base-Backbone interact. energy: 0.089
local terms energy: -367.387630
where:
bonds (distance) C4'-P energy: -67.874
bonds (distance) P-C4' energy: -58.936
flat angles C4'-P-C4' energy: -74.191
flat angles P-C4'-P energy: -67.461
tors. eta vs tors. theta energy: -98.926
Dist. restrs. and SS energy: 6.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1110.111458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.111458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.479949 (E_RNA)
where:
Base-Base interactions energy: -742.728
where: short stacking energy: -294.982
Base-Backbone interact. energy: -1.904
local terms energy: -369.848778
where:
bonds (distance) C4'-P energy: -83.122
bonds (distance) P-C4' energy: -75.883
flat angles C4'-P-C4' energy: -73.780
flat angles P-C4'-P energy: -41.110
tors. eta vs tors. theta energy: -95.953
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: 5
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -907.240384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.240384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.819444 (E_RNA)
where:
Base-Base interactions energy: -587.882
where: short stacking energy: -260.292
Base-Backbone interact. energy: 4.645
local terms energy: -328.582368
where:
bonds (distance) C4'-P energy: -69.574
bonds (distance) P-C4' energy: -64.785
flat angles C4'-P-C4' energy: -66.223
flat angles P-C4'-P energy: -52.872
tors. eta vs tors. theta energy: -75.128
Dist. restrs. and SS energy: 4.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -976.180557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.180557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.526581 (E_RNA)
where:
Base-Base interactions energy: -625.499
where: short stacking energy: -239.889
Base-Backbone interact. energy: -0.425
local terms energy: -354.603082
where:
bonds (distance) C4'-P energy: -78.140
bonds (distance) P-C4' energy: -72.434
flat angles C4'-P-C4' energy: -73.257
flat angles P-C4'-P energy: -52.786
tors. eta vs tors. theta energy: -77.987
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: 1
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -886.161917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.161917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.544920 (E_RNA)
where:
Base-Base interactions energy: -585.450
where: short stacking energy: -255.689
Base-Backbone interact. energy: 3.853
local terms energy: -309.947751
where:
bonds (distance) C4'-P energy: -55.507
bonds (distance) P-C4' energy: -67.659
flat angles C4'-P-C4' energy: -67.823
flat angles P-C4'-P energy: -37.676
tors. eta vs tors. theta energy: -81.284
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -814.797659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.797659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.037634 (E_RNA)
where:
Base-Base interactions energy: -529.916
where: short stacking energy: -206.996
Base-Backbone interact. energy: -2.197
local terms energy: -283.925149
where:
bonds (distance) C4'-P energy: -49.182
bonds (distance) P-C4' energy: -66.116
flat angles C4'-P-C4' energy: -67.949
flat angles P-C4'-P energy: -44.858
tors. eta vs tors. theta energy: -55.819
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -757.183967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.183967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.730645 (E_RNA)
where:
Base-Base interactions energy: -461.665
where: short stacking energy: -184.135
Base-Backbone interact. energy: 5.093
local terms energy: -307.159111
where:
bonds (distance) C4'-P energy: -67.749
bonds (distance) P-C4' energy: -80.687
flat angles C4'-P-C4' energy: -61.252
flat angles P-C4'-P energy: -42.276
tors. eta vs tors. theta energy: -55.195
Dist. restrs. and SS energy: 6.547 (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: 450
Temperature: 1.350000
Total energy: -781.030441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.030441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.355112 (E_RNA)
where:
Base-Base interactions energy: -504.469
where: short stacking energy: -207.354
Base-Backbone interact. energy: 0.274
local terms energy: -285.159995
where:
bonds (distance) C4'-P energy: -49.810
bonds (distance) P-C4' energy: -72.261
flat angles C4'-P-C4' energy: -69.574
flat angles P-C4'-P energy: -43.522
tors. eta vs tors. theta energy: -49.993
Dist. restrs. and SS energy: 8.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1339.636755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.636755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.806779 (E_RNA)
where:
Base-Base interactions energy: -905.605
where: short stacking energy: -376.629
Base-Backbone interact. energy: -0.917
local terms energy: -437.284789
where:
bonds (distance) C4'-P energy: -75.249
bonds (distance) P-C4' energy: -80.803
flat angles C4'-P-C4' energy: -93.112
flat angles P-C4'-P energy: -60.615
tors. eta vs tors. theta energy: -127.506
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1286.785362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.785362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.682752 (E_RNA)
where:
Base-Base interactions energy: -885.352
where: short stacking energy: -354.207
Base-Backbone interact. energy: -0.649
local terms energy: -405.681385
where:
bonds (distance) C4'-P energy: -70.230
bonds (distance) P-C4' energy: -72.692
flat angles C4'-P-C4' energy: -88.373
flat angles P-C4'-P energy: -62.851
tors. eta vs tors. theta energy: -111.536
Dist. restrs. and SS energy: 4.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1172.961880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.961880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.551811 (E_RNA)
where:
Base-Base interactions energy: -781.642
where: short stacking energy: -307.640
Base-Backbone interact. energy: -1.513
local terms energy: -394.396709
where:
bonds (distance) C4'-P energy: -70.101
bonds (distance) P-C4' energy: -82.487
flat angles C4'-P-C4' energy: -89.358
flat angles P-C4'-P energy: -58.072
tors. eta vs tors. theta energy: -94.379
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: 4, replica: 2
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1123.687817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.687817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.058033 (E_RNA)
where:
Base-Base interactions energy: -738.772
where: short stacking energy: -306.783
Base-Backbone interact. energy: -1.715
local terms energy: -388.570743
where:
bonds (distance) C4'-P energy: -73.409
bonds (distance) P-C4' energy: -71.513
flat angles C4'-P-C4' energy: -79.310
flat angles P-C4'-P energy: -58.032
tors. eta vs tors. theta energy: -106.307
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -921.768549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.768549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.340501 (E_RNA)
where:
Base-Base interactions energy: -582.310
where: short stacking energy: -249.838
Base-Backbone interact. energy: 2.998
local terms energy: -347.028699
where:
bonds (distance) C4'-P energy: -61.141
bonds (distance) P-C4' energy: -83.672
flat angles C4'-P-C4' energy: -76.881
flat angles P-C4'-P energy: -57.413
tors. eta vs tors. theta energy: -67.922
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -998.758382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.758382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.864775 (E_RNA)
where:
Base-Base interactions energy: -678.851
where: short stacking energy: -270.496
Base-Backbone interact. energy: -0.887
local terms energy: -322.126859
where:
bonds (distance) C4'-P energy: -72.756
bonds (distance) P-C4' energy: -55.567
flat angles C4'-P-C4' energy: -77.588
flat angles P-C4'-P energy: -38.084
tors. eta vs tors. theta energy: -78.132
Dist. restrs. and SS energy: 3.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -893.776350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.776350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.776063 (E_RNA)
where:
Base-Base interactions energy: -576.814
where: short stacking energy: -245.054
Base-Backbone interact. energy: 1.885
local terms energy: -322.847498
where:
bonds (distance) C4'-P energy: -62.925
bonds (distance) P-C4' energy: -62.361
flat angles C4'-P-C4' energy: -70.440
flat angles P-C4'-P energy: -50.942
tors. eta vs tors. theta energy: -76.180
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: 8, replica: 7
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -818.954478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.954478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.678702 (E_RNA)
where:
Base-Base interactions energy: -506.389
where: short stacking energy: -203.951
Base-Backbone interact. energy: 0.445
local terms energy: -314.733727
where:
bonds (distance) C4'-P energy: -78.349
bonds (distance) P-C4' energy: -66.109
flat angles C4'-P-C4' energy: -63.856
flat angles P-C4'-P energy: -40.752
tors. eta vs tors. theta energy: -65.668
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -759.030740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.030740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.674184 (E_RNA)
where:
Base-Base interactions energy: -495.937
where: short stacking energy: -189.598
Base-Backbone interact. energy: 1.772
local terms energy: -270.509187
where:
bonds (distance) C4'-P energy: -52.412
bonds (distance) P-C4' energy: -58.630
flat angles C4'-P-C4' energy: -59.381
flat angles P-C4'-P energy: -48.570
tors. eta vs tors. theta energy: -51.517
Dist. restrs. and SS energy: 5.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -779.702444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.702444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.885632 (E_RNA)
where:
Base-Base interactions energy: -520.905
where: short stacking energy: -206.519
Base-Backbone interact. energy: -0.563
local terms energy: -263.417602
where:
bonds (distance) C4'-P energy: -46.392
bonds (distance) P-C4' energy: -57.213
flat angles C4'-P-C4' energy: -63.129
flat angles P-C4'-P energy: -45.750
tors. eta vs tors. theta energy: -50.933
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: 1, replica: 4
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1322.007645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.007645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.102442 (E_RNA)
where:
Base-Base interactions energy: -891.426
where: short stacking energy: -361.173
Base-Backbone interact. energy: -0.751
local terms energy: -433.925932
where:
bonds (distance) C4'-P energy: -80.804
bonds (distance) P-C4' energy: -80.027
flat angles C4'-P-C4' energy: -93.158
flat angles P-C4'-P energy: -54.648
tors. eta vs tors. theta energy: -125.289
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1293.622552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.622552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.760013 (E_RNA)
where:
Base-Base interactions energy: -869.359
where: short stacking energy: -355.273
Base-Backbone interact. energy: -1.590
local terms energy: -426.810571
where:
bonds (distance) C4'-P energy: -80.798
bonds (distance) P-C4' energy: -75.529
flat angles C4'-P-C4' energy: -87.030
flat angles P-C4'-P energy: -63.522
tors. eta vs tors. theta energy: -119.931
Dist. restrs. and SS energy: 4.137 (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: 3
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1141.838033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.838033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.780942 (E_RNA)
where:
Base-Base interactions energy: -771.355
where: short stacking energy: -303.846
Base-Backbone interact. energy: -0.309
local terms energy: -374.116979
where:
bonds (distance) C4'-P energy: -67.513
bonds (distance) P-C4' energy: -68.911
flat angles C4'-P-C4' energy: -73.107
flat angles P-C4'-P energy: -61.590
tors. eta vs tors. theta energy: -102.996
Dist. restrs. and SS energy: 3.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1131.159104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.159104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.635518 (E_RNA)
where:
Base-Base interactions energy: -743.392
where: short stacking energy: -299.211
Base-Backbone interact. energy: -0.976
local terms energy: -391.267312
where:
bonds (distance) C4'-P energy: -77.421
bonds (distance) P-C4' energy: -81.607
flat angles C4'-P-C4' energy: -81.581
flat angles P-C4'-P energy: -47.294
tors. eta vs tors. theta energy: -103.364
Dist. restrs. and SS energy: 4.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1016.705228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.705228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.534472 (E_RNA)
where:
Base-Base interactions energy: -683.582
where: short stacking energy: -268.741
Base-Backbone interact. energy: 0.428
local terms energy: -338.380051
where:
bonds (distance) C4'-P energy: -66.050
bonds (distance) P-C4' energy: -67.870
flat angles C4'-P-C4' energy: -71.451
flat angles P-C4'-P energy: -52.519
tors. eta vs tors. theta energy: -80.490
Dist. restrs. and SS energy: 4.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -873.313884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.313884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.168008 (E_RNA)
where:
Base-Base interactions energy: -581.675
where: short stacking energy: -247.660
Base-Backbone interact. energy: -1.512
local terms energy: -293.981200
where:
bonds (distance) C4'-P energy: -67.164
bonds (distance) P-C4' energy: -54.153
flat angles C4'-P-C4' energy: -62.307
flat angles P-C4'-P energy: -40.942
tors. eta vs tors. theta energy: -69.415
Dist. restrs. and SS energy: 3.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -834.561696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.561696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.907174 (E_RNA)
where:
Base-Base interactions energy: -542.943
where: short stacking energy: -213.231
Base-Backbone interact. energy: 0.437
local terms energy: -296.401619
where:
bonds (distance) C4'-P energy: -65.221
bonds (distance) P-C4' energy: -62.656
flat angles C4'-P-C4' energy: -61.316
flat angles P-C4'-P energy: -37.544
tors. eta vs tors. theta energy: -69.664
Dist. restrs. and SS energy: 4.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -808.774755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.774755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.131651 (E_RNA)
where:
Base-Base interactions energy: -543.240
where: short stacking energy: -209.381
Base-Backbone interact. energy: -0.015
local terms energy: -266.876399
where:
bonds (distance) C4'-P energy: -61.656
bonds (distance) P-C4' energy: -55.690
flat angles C4'-P-C4' energy: -57.916
flat angles P-C4'-P energy: -41.024
tors. eta vs tors. theta energy: -50.590
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -732.399812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.399812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.469477 (E_RNA)
where:
Base-Base interactions energy: -481.397
where: short stacking energy: -195.412
Base-Backbone interact. energy: -0.407
local terms energy: -258.664918
where:
bonds (distance) C4'-P energy: -59.124
bonds (distance) P-C4' energy: -52.766
flat angles C4'-P-C4' energy: -64.295
flat angles P-C4'-P energy: -45.599
tors. eta vs tors. theta energy: -36.881
Dist. restrs. and SS energy: 8.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -753.189726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.189726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.842674 (E_RNA)
where:
Base-Base interactions energy: -462.107
where: short stacking energy: -184.064
Base-Backbone interact. energy: -0.850
local terms energy: -295.885118
where:
bonds (distance) C4'-P energy: -80.685
bonds (distance) P-C4' energy: -67.245
flat angles C4'-P-C4' energy: -70.999
flat angles P-C4'-P energy: -28.278
tors. eta vs tors. theta energy: -48.678
Dist. restrs. and SS energy: 5.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1323.455665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.455665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.014874 (E_RNA)
where:
Base-Base interactions energy: -887.813
where: short stacking energy: -378.513
Base-Backbone interact. energy: -0.501
local terms energy: -439.701134
where:
bonds (distance) C4'-P energy: -81.620
bonds (distance) P-C4' energy: -81.524
flat angles C4'-P-C4' energy: -91.824
flat angles P-C4'-P energy: -55.000
tors. eta vs tors. theta energy: -129.732
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: 2, replica: 6
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1325.025662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.025662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.813430 (E_RNA)
where:
Base-Base interactions energy: -882.981
where: short stacking energy: -370.287
Base-Backbone interact. energy: -0.604
local terms energy: -445.227785
where:
bonds (distance) C4'-P energy: -82.787
bonds (distance) P-C4' energy: -84.200
flat angles C4'-P-C4' energy: -88.621
flat angles P-C4'-P energy: -60.585
tors. eta vs tors. theta energy: -129.035
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: 3, replica: 3
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1155.564328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.564328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.161832 (E_RNA)
where:
Base-Base interactions energy: -773.440
where: short stacking energy: -300.549
Base-Backbone interact. energy: 0.334
local terms energy: -387.056747
where:
bonds (distance) C4'-P energy: -68.583
bonds (distance) P-C4' energy: -75.071
flat angles C4'-P-C4' energy: -94.542
flat angles P-C4'-P energy: -51.727
tors. eta vs tors. theta energy: -97.134
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: 4, replica: 2
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1151.254912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.254912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.834255 (E_RNA)
where:
Base-Base interactions energy: -766.550
where: short stacking energy: -313.445
Base-Backbone interact. energy: -1.660
local terms energy: -387.624737
where:
bonds (distance) C4'-P energy: -77.819
bonds (distance) P-C4' energy: -74.690
flat angles C4'-P-C4' energy: -82.159
flat angles P-C4'-P energy: -50.590
tors. eta vs tors. theta energy: -102.366
Dist. restrs. and SS energy: 4.579 (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: 8
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1026.038738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.038738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.457136 (E_RNA)
where:
Base-Base interactions energy: -668.547
where: short stacking energy: -264.011
Base-Backbone interact. energy: -2.060
local terms energy: -359.850607
where:
bonds (distance) C4'-P energy: -59.691
bonds (distance) P-C4' energy: -80.007
flat angles C4'-P-C4' energy: -86.616
flat angles P-C4'-P energy: -60.061
tors. eta vs tors. theta energy: -73.476
Dist. restrs. and SS energy: 4.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -881.296139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.296139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.718417 (E_RNA)
where:
Base-Base interactions energy: -568.916
where: short stacking energy: -225.162
Base-Backbone interact. energy: 1.007
local terms energy: -316.809625
where:
bonds (distance) C4'-P energy: -66.485
bonds (distance) P-C4' energy: -70.694
flat angles C4'-P-C4' energy: -64.289
flat angles P-C4'-P energy: -45.023
tors. eta vs tors. theta energy: -70.319
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: 1
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -853.440079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.440079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.072387 (E_RNA)
where:
Base-Base interactions energy: -527.769
where: short stacking energy: -226.440
Base-Backbone interact. energy: -0.708
local terms energy: -329.595403
where:
bonds (distance) C4'-P energy: -67.721
bonds (distance) P-C4' energy: -65.663
flat angles C4'-P-C4' energy: -81.216
flat angles P-C4'-P energy: -44.835
tors. eta vs tors. theta energy: -70.161
Dist. restrs. and SS energy: 4.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -823.939081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.939081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.663213 (E_RNA)
where:
Base-Base interactions energy: -533.907
where: short stacking energy: -212.848
Base-Backbone interact. energy: -1.492
local terms energy: -291.264144
where:
bonds (distance) C4'-P energy: -72.022
bonds (distance) P-C4' energy: -71.015
flat angles C4'-P-C4' energy: -69.619
flat angles P-C4'-P energy: -23.938
tors. eta vs tors. theta energy: -54.671
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -815.726490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.726490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.571153 (E_RNA)
where:
Base-Base interactions energy: -539.583
where: short stacking energy: -215.734
Base-Backbone interact. energy: 1.815
local terms energy: -283.803262
where:
bonds (distance) C4'-P energy: -72.520
bonds (distance) P-C4' energy: -53.302
flat angles C4'-P-C4' energy: -58.026
flat angles P-C4'-P energy: -49.703
tors. eta vs tors. theta energy: -50.253
Dist. restrs. and SS energy: 5.845 (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: 10
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -739.687075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.687075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.201968 (E_RNA)
where:
Base-Base interactions energy: -448.126
where: short stacking energy: -167.933
Base-Backbone interact. energy: -3.008
local terms energy: -291.067911
where:
bonds (distance) C4'-P energy: -64.866
bonds (distance) P-C4' energy: -75.424
flat angles C4'-P-C4' energy: -63.487
flat angles P-C4'-P energy: -38.806
tors. eta vs tors. theta energy: -48.486
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: 1, replica: 6
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1337.007838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.007838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.243634 (E_RNA)
where:
Base-Base interactions energy: -900.883
where: short stacking energy: -387.367
Base-Backbone interact. energy: -0.787
local terms energy: -439.573338
where:
bonds (distance) C4'-P energy: -83.872
bonds (distance) P-C4' energy: -74.688
flat angles C4'-P-C4' energy: -94.424
flat angles P-C4'-P energy: -54.941
tors. eta vs tors. theta energy: -131.649
Dist. restrs. and SS energy: 4.236 (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: 4
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1281.574341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.574341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.968058 (E_RNA)
where:
Base-Base interactions energy: -865.779
where: short stacking energy: -359.183
Base-Backbone interact. energy: -1.772
local terms energy: -418.417061
where:
bonds (distance) C4'-P energy: -71.242
bonds (distance) P-C4' energy: -77.911
flat angles C4'-P-C4' energy: -90.245
flat angles P-C4'-P energy: -55.917
tors. eta vs tors. theta energy: -123.102
Dist. restrs. and SS energy: 4.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1160.915208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.915208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.388704 (E_RNA)
where:
Base-Base interactions energy: -789.964
where: short stacking energy: -284.566
Base-Backbone interact. energy: -2.052
local terms energy: -372.372473
where:
bonds (distance) C4'-P energy: -69.109
bonds (distance) P-C4' energy: -66.671
flat angles C4'-P-C4' energy: -80.770
flat angles P-C4'-P energy: -57.972
tors. eta vs tors. theta energy: -97.850
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: 4, replica: 2
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1119.180630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.180630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.099316 (E_RNA)
where:
Base-Base interactions energy: -759.794
where: short stacking energy: -304.328
Base-Backbone interact. energy: -0.560
local terms energy: -363.745544
where:
bonds (distance) C4'-P energy: -62.929
bonds (distance) P-C4' energy: -77.187
flat angles C4'-P-C4' energy: -69.743
flat angles P-C4'-P energy: -57.348
tors. eta vs tors. theta energy: -96.539
Dist. restrs. and SS energy: 4.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1028.069957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.069957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.037240 (E_RNA)
where:
Base-Base interactions energy: -687.658
where: short stacking energy: -274.584
Base-Backbone interact. energy: -2.091
local terms energy: -342.288556
where:
bonds (distance) C4'-P energy: -71.090
bonds (distance) P-C4' energy: -78.886
flat angles C4'-P-C4' energy: -65.588
flat angles P-C4'-P energy: -52.417
tors. eta vs tors. theta energy: -74.308
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: 6, replica: 5
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -859.512405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.512405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.519409 (E_RNA)
where:
Base-Base interactions energy: -538.858
where: short stacking energy: -221.058
Base-Backbone interact. energy: -1.837
local terms energy: -324.824198
where:
bonds (distance) C4'-P energy: -66.371
bonds (distance) P-C4' energy: -78.417
flat angles C4'-P-C4' energy: -67.299
flat angles P-C4'-P energy: -58.173
tors. eta vs tors. theta energy: -54.564
Dist. restrs. and SS energy: 6.007 (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: 7
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -912.683524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.683524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.604426 (E_RNA)
where:
Base-Base interactions energy: -584.042
where: short stacking energy: -239.307
Base-Backbone interact. energy: -0.304
local terms energy: -334.258585
where:
bonds (distance) C4'-P energy: -59.045
bonds (distance) P-C4' energy: -75.663
flat angles C4'-P-C4' energy: -84.337
flat angles P-C4'-P energy: -43.844
tors. eta vs tors. theta energy: -71.369
Dist. restrs. and SS energy: 5.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -874.850615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.850615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.991524 (E_RNA)
where:
Base-Base interactions energy: -592.766
where: short stacking energy: -233.340
Base-Backbone interact. energy: -1.318
local terms energy: -287.908353
where:
bonds (distance) C4'-P energy: -56.836
bonds (distance) P-C4' energy: -62.202
flat angles C4'-P-C4' energy: -63.375
flat angles P-C4'-P energy: -42.151
tors. eta vs tors. theta energy: -63.345
Dist. restrs. and SS energy: 7.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -775.843358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.843358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.227313 (E_RNA)
where:
Base-Base interactions energy: -491.590
where: short stacking energy: -195.837
Base-Backbone interact. energy: -2.094
local terms energy: -290.542839
where:
bonds (distance) C4'-P energy: -66.950
bonds (distance) P-C4' energy: -64.509
flat angles C4'-P-C4' energy: -65.040
flat angles P-C4'-P energy: -52.675
tors. eta vs tors. theta energy: -41.369
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: 10, replica: 10
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -752.404526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.404526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.137681 (E_RNA)
where:
Base-Base interactions energy: -472.089
where: short stacking energy: -178.209
Base-Backbone interact. energy: 1.050
local terms energy: -288.098055
where:
bonds (distance) C4'-P energy: -51.156
bonds (distance) P-C4' energy: -71.589
flat angles C4'-P-C4' energy: -61.621
flat angles P-C4'-P energy: -45.442
tors. eta vs tors. theta energy: -58.291
Dist. restrs. and SS energy: 6.733 (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: 6
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1338.541279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.541279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.897487 (E_RNA)
where:
Base-Base interactions energy: -899.728
where: short stacking energy: -375.220
Base-Backbone interact. energy: 1.517
local terms energy: -444.686628
where:
bonds (distance) C4'-P energy: -86.031
bonds (distance) P-C4' energy: -82.800
flat angles C4'-P-C4' energy: -89.391
flat angles P-C4'-P energy: -58.710
tors. eta vs tors. theta energy: -127.755
Dist. restrs. and SS energy: 4.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1304.097472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.097472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.333894 (E_RNA)
where:
Base-Base interactions energy: -881.879
where: short stacking energy: -372.468
Base-Backbone interact. energy: -0.942
local terms energy: -425.513601
where:
bonds (distance) C4'-P energy: -77.085
bonds (distance) P-C4' energy: -75.276
flat angles C4'-P-C4' energy: -88.574
flat angles P-C4'-P energy: -60.393
tors. eta vs tors. theta energy: -124.186
Dist. restrs. and SS energy: 4.236 (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: 455
Temperature: 1.000000
Total energy: -1174.195612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.481373 (E_RNA)
where:
Base-Base interactions energy: -805.723
where: short stacking energy: -307.114
Base-Backbone interact. energy: 3.668
local terms energy: -376.426147
where:
bonds (distance) C4'-P energy: -64.109
bonds (distance) P-C4' energy: -73.316
flat angles C4'-P-C4' energy: -90.943
flat angles P-C4'-P energy: -54.231
tors. eta vs tors. theta energy: -93.827
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: 4, replica: 2
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1121.365774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.365774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.768002 (E_RNA)
where:
Base-Base interactions energy: -754.466
where: short stacking energy: -321.834
Base-Backbone interact. energy: -0.938
local terms energy: -371.363309
where:
bonds (distance) C4'-P energy: -69.980
bonds (distance) P-C4' energy: -64.056
flat angles C4'-P-C4' energy: -83.681
flat angles P-C4'-P energy: -52.546
tors. eta vs tors. theta energy: -101.100
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: 5, replica: 8
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1039.788525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.788525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.923011 (E_RNA)
where:
Base-Base interactions energy: -696.219
where: short stacking energy: -264.000
Base-Backbone interact. energy: 0.778
local terms energy: -348.482051
where:
bonds (distance) C4'-P energy: -75.145
bonds (distance) P-C4' energy: -71.270
flat angles C4'-P-C4' energy: -68.154
flat angles P-C4'-P energy: -49.389
tors. eta vs tors. theta energy: -84.524
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: 6, replica: 7
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -1010.358641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.358641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.570910 (E_RNA)
where:
Base-Base interactions energy: -693.183
where: short stacking energy: -274.163
Base-Backbone interact. energy: -0.323
local terms energy: -321.064095
where:
bonds (distance) C4'-P energy: -66.534
bonds (distance) P-C4' energy: -75.601
flat angles C4'-P-C4' energy: -61.332
flat angles P-C4'-P energy: -38.584
tors. eta vs tors. theta energy: -79.014
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: 7, replica: 5
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -859.084595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.084595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.849550 (E_RNA)
where:
Base-Base interactions energy: -551.900
where: short stacking energy: -221.732
Base-Backbone interact. energy: -3.008
local terms energy: -313.942070
where:
bonds (distance) C4'-P energy: -65.484
bonds (distance) P-C4' energy: -58.714
flat angles C4'-P-C4' energy: -72.363
flat angles P-C4'-P energy: -50.518
tors. eta vs tors. theta energy: -66.863
Dist. restrs. and SS energy: 9.765 (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: 1
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -834.833191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.833191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.185041 (E_RNA)
where:
Base-Base interactions energy: -542.039
where: short stacking energy: -213.840
Base-Backbone interact. energy: -0.579
local terms energy: -296.567291
where:
bonds (distance) C4'-P energy: -65.763
bonds (distance) P-C4' energy: -73.169
flat angles C4'-P-C4' energy: -54.182
flat angles P-C4'-P energy: -47.757
tors. eta vs tors. theta energy: -55.695
Dist. restrs. and SS energy: 4.352 (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: 9
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -763.068591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.068591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.451556 (E_RNA)
where:
Base-Base interactions energy: -467.756
where: short stacking energy: -191.762
Base-Backbone interact. energy: -1.601
local terms energy: -299.093942
where:
bonds (distance) C4'-P energy: -60.215
bonds (distance) P-C4' energy: -57.771
flat angles C4'-P-C4' energy: -76.158
flat angles P-C4'-P energy: -50.460
tors. eta vs tors. theta energy: -54.489
Dist. restrs. and SS energy: 5.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -752.582328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.582328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.181873 (E_RNA)
where:
Base-Base interactions energy: -472.221
where: short stacking energy: -193.472
Base-Backbone interact. energy: -1.794
local terms energy: -283.166765
where:
bonds (distance) C4'-P energy: -63.291
bonds (distance) P-C4' energy: -68.775
flat angles C4'-P-C4' energy: -60.356
flat angles P-C4'-P energy: -42.302
tors. eta vs tors. theta energy: -48.443
Dist. restrs. and SS energy: 4.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1325.747434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.747434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.746887 (E_RNA)
where:
Base-Base interactions energy: -907.505
where: short stacking energy: -370.924
Base-Backbone interact. energy: 1.386
local terms energy: -423.628108
where:
bonds (distance) C4'-P energy: -70.432
bonds (distance) P-C4' energy: -75.191
flat angles C4'-P-C4' energy: -90.768
flat angles P-C4'-P energy: -64.564
tors. eta vs tors. theta energy: -122.674
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: 4
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1275.040311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.040311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.857553 (E_RNA)
where:
Base-Base interactions energy: -855.792
where: short stacking energy: -344.488
Base-Backbone interact. energy: -1.648
local terms energy: -421.417971
where:
bonds (distance) C4'-P energy: -74.251
bonds (distance) P-C4' energy: -84.877
flat angles C4'-P-C4' energy: -86.580
flat angles P-C4'-P energy: -58.979
tors. eta vs tors. theta energy: -116.731
Dist. restrs. and SS energy: 3.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1163.440601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.440601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.504538 (E_RNA)
where:
Base-Base interactions energy: -787.281
where: short stacking energy: -289.596
Base-Backbone interact. energy: -4.903
local terms energy: -375.319763
where:
bonds (distance) C4'-P energy: -71.937
bonds (distance) P-C4' energy: -73.516
flat angles C4'-P-C4' energy: -82.113
flat angles P-C4'-P energy: -55.088
tors. eta vs tors. theta energy: -92.665
Dist. restrs. and SS energy: 4.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1105.364667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.364667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.651801 (E_RNA)
where:
Base-Base interactions energy: -720.237
where: short stacking energy: -292.056
Base-Backbone interact. energy: -1.191
local terms energy: -389.224512
where:
bonds (distance) C4'-P energy: -69.022
bonds (distance) P-C4' energy: -77.795
flat angles C4'-P-C4' energy: -87.543
flat angles P-C4'-P energy: -50.850
tors. eta vs tors. theta energy: -104.015
Dist. restrs. and SS energy: 5.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1053.840785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.840785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.024635 (E_RNA)
where:
Base-Base interactions energy: -706.476
where: short stacking energy: -263.373
Base-Backbone interact. energy: -2.935
local terms energy: -348.613958
where:
bonds (distance) C4'-P energy: -69.821
bonds (distance) P-C4' energy: -72.270
flat angles C4'-P-C4' energy: -78.721
flat angles P-C4'-P energy: -53.379
tors. eta vs tors. theta energy: -74.424
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: 6, replica: 7
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -1042.047483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.047483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.338126 (E_RNA)
where:
Base-Base interactions energy: -694.306
where: short stacking energy: -274.502
Base-Backbone interact. energy: 3.956
local terms energy: -355.988888
where:
bonds (distance) C4'-P energy: -78.813
bonds (distance) P-C4' energy: -66.296
flat angles C4'-P-C4' energy: -75.063
flat angles P-C4'-P energy: -52.868
tors. eta vs tors. theta energy: -82.949
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -831.969586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.969586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.720617 (E_RNA)
where:
Base-Base interactions energy: -542.226
where: short stacking energy: -223.355
Base-Backbone interact. energy: -0.815
local terms energy: -295.679944
where:
bonds (distance) C4'-P energy: -61.020
bonds (distance) P-C4' energy: -69.807
flat angles C4'-P-C4' energy: -54.763
flat angles P-C4'-P energy: -47.947
tors. eta vs tors. theta energy: -62.143
Dist. restrs. and SS energy: 6.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -816.253117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.253117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.529527 (E_RNA)
where:
Base-Base interactions energy: -507.572
where: short stacking energy: -187.593
Base-Backbone interact. energy: -0.424
local terms energy: -314.533883
where:
bonds (distance) C4'-P energy: -78.873
bonds (distance) P-C4' energy: -73.460
flat angles C4'-P-C4' energy: -69.882
flat angles P-C4'-P energy: -34.258
tors. eta vs tors. theta energy: -58.061
Dist. restrs. and SS energy: 6.276 (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: 9
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -789.774236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.774236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.978118 (E_RNA)
where:
Base-Base interactions energy: -508.613
where: short stacking energy: -220.171
Base-Backbone interact. energy: -0.678
local terms energy: -284.686959
where:
bonds (distance) C4'-P energy: -65.885
bonds (distance) P-C4' energy: -68.073
flat angles C4'-P-C4' energy: -53.223
flat angles P-C4'-P energy: -42.187
tors. eta vs tors. theta energy: -55.319
Dist. restrs. and SS energy: 4.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -727.085025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.085025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.904335 (E_RNA)
where:
Base-Base interactions energy: -479.315
where: short stacking energy: -185.126
Base-Backbone interact. energy: -1.090
local terms energy: -253.499362
where:
bonds (distance) C4'-P energy: -61.587
bonds (distance) P-C4' energy: -50.135
flat angles C4'-P-C4' energy: -55.685
flat angles P-C4'-P energy: -38.779
tors. eta vs tors. theta energy: -47.314
Dist. restrs. and SS energy: 6.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1327.001307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.001307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.687643 (E_RNA)
where:
Base-Base interactions energy: -893.679
where: short stacking energy: -376.972
Base-Backbone interact. energy: -0.903
local terms energy: -436.105110
where:
bonds (distance) C4'-P energy: -76.394
bonds (distance) P-C4' energy: -77.552
flat angles C4'-P-C4' energy: -93.476
flat angles P-C4'-P energy: -60.882
tors. eta vs tors. theta energy: -127.801
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: 2, replica: 4
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1274.260850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.260850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.272200 (E_RNA)
where:
Base-Base interactions energy: -850.444
where: short stacking energy: -333.081
Base-Backbone interact. energy: 0.587
local terms energy: -428.415673
where:
bonds (distance) C4'-P energy: -77.363
bonds (distance) P-C4' energy: -83.614
flat angles C4'-P-C4' energy: -92.875
flat angles P-C4'-P energy: -55.828
tors. eta vs tors. theta energy: -118.736
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: 3, replica: 3
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1215.459348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.459348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.039862 (E_RNA)
where:
Base-Base interactions energy: -833.155
where: short stacking energy: -324.707
Base-Backbone interact. energy: -0.579
local terms energy: -386.305615
where:
bonds (distance) C4'-P energy: -81.883
bonds (distance) P-C4' energy: -79.890
flat angles C4'-P-C4' energy: -72.971
flat angles P-C4'-P energy: -52.556
tors. eta vs tors. theta energy: -99.005
Dist. restrs. and SS energy: 4.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1115.256652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.256652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.611966 (E_RNA)
where:
Base-Base interactions energy: -747.462
where: short stacking energy: -303.721
Base-Backbone interact. energy: -0.876
local terms energy: -371.274055
where:
bonds (distance) C4'-P energy: -76.755
bonds (distance) P-C4' energy: -80.856
flat angles C4'-P-C4' energy: -81.273
flat angles P-C4'-P energy: -48.161
tors. eta vs tors. theta energy: -84.229
Dist. restrs. and SS energy: 4.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1065.508551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.871764 (E_RNA)
where:
Base-Base interactions energy: -708.614
where: short stacking energy: -271.539
Base-Backbone interact. energy: 0.296
local terms energy: -361.553793
where:
bonds (distance) C4'-P energy: -68.277
bonds (distance) P-C4' energy: -63.741
flat angles C4'-P-C4' energy: -85.209
flat angles P-C4'-P energy: -50.795
tors. eta vs tors. theta energy: -93.531
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -1001.309321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.309321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.754207 (E_RNA)
where:
Base-Base interactions energy: -686.036
where: short stacking energy: -269.681
Base-Backbone interact. energy: -1.891
local terms energy: -317.827721
where:
bonds (distance) C4'-P energy: -64.756
bonds (distance) P-C4' energy: -60.167
flat angles C4'-P-C4' energy: -79.913
flat angles P-C4'-P energy: -41.392
tors. eta vs tors. theta energy: -71.600
Dist. restrs. and SS energy: 4.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -889.498291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.498291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.054946 (E_RNA)
where:
Base-Base interactions energy: -583.314
where: short stacking energy: -229.558
Base-Backbone interact. energy: -1.230
local terms energy: -310.511156
where:
bonds (distance) C4'-P energy: -69.818
bonds (distance) P-C4' energy: -71.549
flat angles C4'-P-C4' energy: -59.627
flat angles P-C4'-P energy: -42.342
tors. eta vs tors. theta energy: -67.175
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: 8, replica: 1
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -804.955160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.955160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.601933 (E_RNA)
where:
Base-Base interactions energy: -507.740
where: short stacking energy: -193.568
Base-Backbone interact. energy: -0.683
local terms energy: -301.178723
where:
bonds (distance) C4'-P energy: -69.775
bonds (distance) P-C4' energy: -71.694
flat angles C4'-P-C4' energy: -60.834
flat angles P-C4'-P energy: -49.393
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 4.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -787.487148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.487148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.293587 (E_RNA)
where:
Base-Base interactions energy: -485.280
where: short stacking energy: -190.666
Base-Backbone interact. energy: -0.638
local terms energy: -306.376263
where:
bonds (distance) C4'-P energy: -61.480
bonds (distance) P-C4' energy: -71.272
flat angles C4'-P-C4' energy: -63.839
flat angles P-C4'-P energy: -52.724
tors. eta vs tors. theta energy: -57.061
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: 10, replica: 10
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -739.856323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.856323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.108060 (E_RNA)
where:
Base-Base interactions energy: -483.302
where: short stacking energy: -199.240
Base-Backbone interact. energy: 8.062
local terms energy: -266.868500
where:
bonds (distance) C4'-P energy: -73.326
bonds (distance) P-C4' energy: -57.574
flat angles C4'-P-C4' energy: -46.079
flat angles P-C4'-P energy: -41.925
tors. eta vs tors. theta energy: -47.965
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1346.747319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.747319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.791592 (E_RNA)
where:
Base-Base interactions energy: -910.094
where: short stacking energy: -380.016
Base-Backbone interact. energy: -0.639
local terms energy: -440.058427
where:
bonds (distance) C4'-P energy: -72.966
bonds (distance) P-C4' energy: -85.569
flat angles C4'-P-C4' energy: -93.255
flat angles P-C4'-P energy: -56.277
tors. eta vs tors. theta energy: -131.990
Dist. restrs. and SS energy: 4.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1287.118122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.118122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.927213 (E_RNA)
where:
Base-Base interactions energy: -873.238
where: short stacking energy: -356.188
Base-Backbone interact. energy: -1.787
local terms energy: -415.902490
where:
bonds (distance) C4'-P energy: -63.957
bonds (distance) P-C4' energy: -83.862
flat angles C4'-P-C4' energy: -88.613
flat angles P-C4'-P energy: -53.885
tors. eta vs tors. theta energy: -125.585
Dist. restrs. and SS energy: 3.809 (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: 3
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1191.588790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.588790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.183389 (E_RNA)
where:
Base-Base interactions energy: -831.752
where: short stacking energy: -308.705
Base-Backbone interact. energy: -0.017
local terms energy: -363.414315
where:
bonds (distance) C4'-P energy: -67.963
bonds (distance) P-C4' energy: -68.237
flat angles C4'-P-C4' energy: -69.973
flat angles P-C4'-P energy: -61.636
tors. eta vs tors. theta energy: -95.605
Dist. restrs. and SS energy: 3.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1103.854404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.854404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.840510 (E_RNA)
where:
Base-Base interactions energy: -727.165
where: short stacking energy: -291.080
Base-Backbone interact. energy: -2.113
local terms energy: -379.562144
where:
bonds (distance) C4'-P energy: -76.416
bonds (distance) P-C4' energy: -82.596
flat angles C4'-P-C4' energy: -80.508
flat angles P-C4'-P energy: -48.097
tors. eta vs tors. theta energy: -91.945
Dist. restrs. and SS energy: 4.986 (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: 2
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1054.498323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.498323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.812900 (E_RNA)
where:
Base-Base interactions energy: -692.317
where: short stacking energy: -263.532
Base-Backbone interact. energy: -0.733
local terms energy: -365.762512
where:
bonds (distance) C4'-P energy: -68.461
bonds (distance) P-C4' energy: -77.477
flat angles C4'-P-C4' energy: -85.846
flat angles P-C4'-P energy: -40.653
tors. eta vs tors. theta energy: -93.326
Dist. restrs. and SS energy: 4.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -945.113379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.113379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.725471 (E_RNA)
where:
Base-Base interactions energy: -615.882
where: short stacking energy: -248.701
Base-Backbone interact. energy: -1.789
local terms energy: -334.054824
where:
bonds (distance) C4'-P energy: -71.787
bonds (distance) P-C4' energy: -73.308
flat angles C4'-P-C4' energy: -61.096
flat angles P-C4'-P energy: -49.583
tors. eta vs tors. theta energy: -78.281
Dist. restrs. and SS energy: 6.612 (S_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: 458
Temperature: 1.200000
Total energy: -852.159355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.159355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.611773 (E_RNA)
where:
Base-Base interactions energy: -564.446
where: short stacking energy: -215.630
Base-Backbone interact. energy: 1.147
local terms energy: -293.312122
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -69.686
flat angles C4'-P-C4' energy: -70.619
flat angles P-C4'-P energy: -37.227
tors. eta vs tors. theta energy: -62.336
Dist. restrs. and SS energy: 4.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -844.473866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.473866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.448447 (E_RNA)
where:
Base-Base interactions energy: -538.993
where: short stacking energy: -225.673
Base-Backbone interact. energy: 1.149
local terms energy: -311.604588
where:
bonds (distance) C4'-P energy: -57.340
bonds (distance) P-C4' energy: -61.967
flat angles C4'-P-C4' energy: -76.333
flat angles P-C4'-P energy: -42.126
tors. eta vs tors. theta energy: -73.839
Dist. restrs. and SS energy: 4.975 (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: 9
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -797.815708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.815708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.077041 (E_RNA)
where:
Base-Base interactions energy: -523.201
where: short stacking energy: -188.855
Base-Backbone interact. energy: 0.189
local terms energy: -279.065038
where:
bonds (distance) C4'-P energy: -62.487
bonds (distance) P-C4' energy: -60.788
flat angles C4'-P-C4' energy: -53.557
flat angles P-C4'-P energy: -42.931
tors. eta vs tors. theta energy: -59.302
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -722.200529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.200529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.892354 (E_RNA)
where:
Base-Base interactions energy: -460.414
where: short stacking energy: -181.234
Base-Backbone interact. energy: 0.007
local terms energy: -265.485595
where:
bonds (distance) C4'-P energy: -67.209
bonds (distance) P-C4' energy: -60.100
flat angles C4'-P-C4' energy: -61.166
flat angles P-C4'-P energy: -34.507
tors. eta vs tors. theta energy: -42.504
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: 1, replica: 6
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1316.788526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.788526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.187259 (E_RNA)
where:
Base-Base interactions energy: -886.975
where: short stacking energy: -373.337
Base-Backbone interact. energy: 0.140
local terms energy: -434.351668
where:
bonds (distance) C4'-P energy: -76.419
bonds (distance) P-C4' energy: -70.350
flat angles C4'-P-C4' energy: -90.881
flat angles P-C4'-P energy: -67.613
tors. eta vs tors. theta energy: -129.089
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: 4
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1299.455717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.455717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.482507 (E_RNA)
where:
Base-Base interactions energy: -875.758
where: short stacking energy: -355.903
Base-Backbone interact. energy: -1.091
local terms energy: -426.632873
where:
bonds (distance) C4'-P energy: -73.925
bonds (distance) P-C4' energy: -79.724
flat angles C4'-P-C4' energy: -84.491
flat angles P-C4'-P energy: -63.357
tors. eta vs tors. theta energy: -125.136
Dist. restrs. and SS energy: 4.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1200.582197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.582197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.546014 (E_RNA)
where:
Base-Base interactions energy: -823.052
where: short stacking energy: -298.589
Base-Backbone interact. energy: 1.322
local terms energy: -382.816165
where:
bonds (distance) C4'-P energy: -77.648
bonds (distance) P-C4' energy: -83.148
flat angles C4'-P-C4' energy: -67.231
flat angles P-C4'-P energy: -58.504
tors. eta vs tors. theta energy: -96.286
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: 4, replica: 8
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1086.461229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.461229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.399239 (E_RNA)
where:
Base-Base interactions energy: -715.531
where: short stacking energy: -297.174
Base-Backbone interact. energy: -2.963
local terms energy: -371.904875
where:
bonds (distance) C4'-P energy: -78.328
bonds (distance) P-C4' energy: -68.680
flat angles C4'-P-C4' energy: -74.594
flat angles P-C4'-P energy: -57.642
tors. eta vs tors. theta energy: -92.662
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1050.163919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.163919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.900256 (E_RNA)
where:
Base-Base interactions energy: -689.475
where: short stacking energy: -270.599
Base-Backbone interact. energy: -1.128
local terms energy: -364.297880
where:
bonds (distance) C4'-P energy: -73.899
bonds (distance) P-C4' energy: -67.115
flat angles C4'-P-C4' energy: -80.445
flat angles P-C4'-P energy: -53.897
tors. eta vs tors. theta energy: -88.942
Dist. restrs. and SS energy: 4.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -956.303396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.303396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.212826 (E_RNA)
where:
Base-Base interactions energy: -631.715
where: short stacking energy: -258.423
Base-Backbone interact. energy: -1.228
local terms energy: -328.269600
where:
bonds (distance) C4'-P energy: -63.183
bonds (distance) P-C4' energy: -72.840
flat angles C4'-P-C4' energy: -66.443
flat angles P-C4'-P energy: -50.649
tors. eta vs tors. theta energy: -75.154
Dist. restrs. and SS energy: 4.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -820.211345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.211345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.084982 (E_RNA)
where:
Base-Base interactions energy: -533.195
where: short stacking energy: -216.652
Base-Backbone interact. energy: -1.308
local terms energy: -289.582198
where:
bonds (distance) C4'-P energy: -66.818
bonds (distance) P-C4' energy: -59.103
flat angles C4'-P-C4' energy: -66.548
flat angles P-C4'-P energy: -33.123
tors. eta vs tors. theta energy: -63.991
Dist. restrs. and SS energy: 3.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -837.223988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.223988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.066465 (E_RNA)
where:
Base-Base interactions energy: -545.797
where: short stacking energy: -221.689
Base-Backbone interact. energy: -2.913
local terms energy: -294.357215
where:
bonds (distance) C4'-P energy: -66.789
bonds (distance) P-C4' energy: -66.388
flat angles C4'-P-C4' energy: -71.221
flat angles P-C4'-P energy: -28.014
tors. eta vs tors. theta energy: -61.946
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: 9, replica: 1
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -791.034866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.034866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.068753 (E_RNA)
where:
Base-Base interactions energy: -504.356
where: short stacking energy: -197.304
Base-Backbone interact. energy: -2.508
local terms energy: -288.204906
where:
bonds (distance) C4'-P energy: -66.968
bonds (distance) P-C4' energy: -71.158
flat angles C4'-P-C4' energy: -57.093
flat angles P-C4'-P energy: -43.518
tors. eta vs tors. theta energy: -49.468
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: 10, replica: 10
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -763.814219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.814219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.357554 (E_RNA)
where:
Base-Base interactions energy: -476.944
where: short stacking energy: -193.243
Base-Backbone interact. energy: -2.352
local terms energy: -290.061975
where:
bonds (distance) C4'-P energy: -67.615
bonds (distance) P-C4' energy: -64.167
flat angles C4'-P-C4' energy: -73.250
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -45.157
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: 1, replica: 4
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1333.406951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.406951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.091983 (E_RNA)
where:
Base-Base interactions energy: -895.105
where: short stacking energy: -382.732
Base-Backbone interact. energy: -0.215
local terms energy: -441.771703
where:
bonds (distance) C4'-P energy: -84.092
bonds (distance) P-C4' energy: -75.393
flat angles C4'-P-C4' energy: -97.177
flat angles P-C4'-P energy: -65.778
tors. eta vs tors. theta energy: -119.333
Dist. restrs. and SS energy: 3.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1291.952588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.952588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.524485 (E_RNA)
where:
Base-Base interactions energy: -870.687
where: short stacking energy: -360.467
Base-Backbone interact. energy: 0.231
local terms energy: -426.069321
where:
bonds (distance) C4'-P energy: -78.089
bonds (distance) P-C4' energy: -73.850
flat angles C4'-P-C4' energy: -92.522
flat angles P-C4'-P energy: -55.193
tors. eta vs tors. theta energy: -126.416
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: 3, replica: 3
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1216.631918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.631918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.347526 (E_RNA)
where:
Base-Base interactions energy: -835.864
where: short stacking energy: -301.414
Base-Backbone interact. energy: -0.965
local terms energy: -384.518320
where:
bonds (distance) C4'-P energy: -77.574
bonds (distance) P-C4' energy: -77.325
flat angles C4'-P-C4' energy: -80.953
flat angles P-C4'-P energy: -49.386
tors. eta vs tors. theta energy: -99.281
Dist. restrs. and SS energy: 4.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1080.202387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.202387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.086470 (E_RNA)
where:
Base-Base interactions energy: -731.112
where: short stacking energy: -274.980
Base-Backbone interact. energy: 1.666
local terms energy: -354.639907
where:
bonds (distance) C4'-P energy: -65.528
bonds (distance) P-C4' energy: -63.425
flat angles C4'-P-C4' energy: -80.473
flat angles P-C4'-P energy: -63.114
tors. eta vs tors. theta energy: -82.099
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: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1014.061114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.061114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.502157 (E_RNA)
where:
Base-Base interactions energy: -689.713
where: short stacking energy: -262.827
Base-Backbone interact. energy: -0.353
local terms energy: -331.435828
where:
bonds (distance) C4'-P energy: -66.744
bonds (distance) P-C4' energy: -64.286
flat angles C4'-P-C4' energy: -85.194
flat angles P-C4'-P energy: -39.737
tors. eta vs tors. theta energy: -75.476
Dist. restrs. and SS energy: 7.441 (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: 2
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -996.948139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.948139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.267371 (E_RNA)
where:
Base-Base interactions energy: -635.197
where: short stacking energy: -260.593
Base-Backbone interact. energy: 0.391
local terms energy: -367.460601
where:
bonds (distance) C4'-P energy: -74.590
bonds (distance) P-C4' energy: -83.152
flat angles C4'-P-C4' energy: -77.238
flat angles P-C4'-P energy: -56.796
tors. eta vs tors. theta energy: -75.685
Dist. restrs. and SS energy: 5.319 (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: 9
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -894.301964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.301964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.787680 (E_RNA)
where:
Base-Base interactions energy: -581.852
where: short stacking energy: -246.559
Base-Backbone interact. energy: 5.288
local terms energy: -324.223698
where:
bonds (distance) C4'-P energy: -55.801
bonds (distance) P-C4' energy: -78.631
flat angles C4'-P-C4' energy: -77.818
flat angles P-C4'-P energy: -47.717
tors. eta vs tors. theta energy: -64.258
Dist. restrs. and SS energy: 6.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -791.448769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.448769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.408350 (E_RNA)
where:
Base-Base interactions energy: -493.585
where: short stacking energy: -207.207
Base-Backbone interact. energy: -3.356
local terms energy: -306.466542
where:
bonds (distance) C4'-P energy: -54.828
bonds (distance) P-C4' energy: -76.101
flat angles C4'-P-C4' energy: -75.820
flat angles P-C4'-P energy: -40.040
tors. eta vs tors. theta energy: -59.678
Dist. restrs. and SS energy: 11.960 (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: 10
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -776.906451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.906451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.329907 (E_RNA)
where:
Base-Base interactions energy: -491.656
where: short stacking energy: -188.663
Base-Backbone interact. energy: -0.863
local terms energy: -289.810421
where:
bonds (distance) C4'-P energy: -59.660
bonds (distance) P-C4' energy: -65.510
flat angles C4'-P-C4' energy: -69.720
flat angles P-C4'-P energy: -44.948
tors. eta vs tors. theta energy: -49.973
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: 10, replica: 1
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -766.023968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.023968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.409478 (E_RNA)
where:
Base-Base interactions energy: -467.366
where: short stacking energy: -178.443
Base-Backbone interact. energy: -2.571
local terms energy: -306.471846
where:
bonds (distance) C4'-P energy: -65.997
bonds (distance) P-C4' energy: -74.780
flat angles C4'-P-C4' energy: -69.734
flat angles P-C4'-P energy: -42.539
tors. eta vs tors. theta energy: -53.423
Dist. restrs. and SS energy: 10.386 (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: 4
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1337.992800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.992800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.704820 (E_RNA)
where:
Base-Base interactions energy: -903.027
where: short stacking energy: -381.088
Base-Backbone interact. energy: -2.705
local terms energy: -435.972240
where:
bonds (distance) C4'-P energy: -76.160
bonds (distance) P-C4' energy: -81.026
flat angles C4'-P-C4' energy: -95.569
flat angles P-C4'-P energy: -60.261
tors. eta vs tors. theta energy: -122.956
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: 2, replica: 6
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1315.633557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.633557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.894349 (E_RNA)
where:
Base-Base interactions energy: -869.539
where: short stacking energy: -363.173
Base-Backbone interact. energy: -1.002
local terms energy: -449.352737
where:
bonds (distance) C4'-P energy: -75.219
bonds (distance) P-C4' energy: -79.468
flat angles C4'-P-C4' energy: -96.469
flat angles P-C4'-P energy: -70.085
tors. eta vs tors. theta energy: -128.111
Dist. restrs. and SS energy: 4.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1173.201852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.201852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.396492 (E_RNA)
where:
Base-Base interactions energy: -805.485
where: short stacking energy: -300.035
Base-Backbone interact. energy: 0.257
local terms energy: -373.168677
where:
bonds (distance) C4'-P energy: -87.825
bonds (distance) P-C4' energy: -64.311
flat angles C4'-P-C4' energy: -85.575
flat angles P-C4'-P energy: -48.263
tors. eta vs tors. theta energy: -87.195
Dist. restrs. and SS energy: 5.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1088.197137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.197137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.398037 (E_RNA)
where:
Base-Base interactions energy: -732.190
where: short stacking energy: -276.434
Base-Backbone interact. energy: -1.293
local terms energy: -357.915157
where:
bonds (distance) C4'-P energy: -67.762
bonds (distance) P-C4' energy: -70.183
flat angles C4'-P-C4' energy: -74.551
flat angles P-C4'-P energy: -56.336
tors. eta vs tors. theta energy: -89.084
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1028.694302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.694302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.727332 (E_RNA)
where:
Base-Base interactions energy: -684.506
where: short stacking energy: -274.811
Base-Backbone interact. energy: -1.181
local terms energy: -351.040606
where:
bonds (distance) C4'-P energy: -66.020
bonds (distance) P-C4' energy: -80.000
flat angles C4'-P-C4' energy: -80.408
flat angles P-C4'-P energy: -31.564
tors. eta vs tors. theta energy: -93.049
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: 6, replica: 2
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -971.183924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.183924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.803184 (E_RNA)
where:
Base-Base interactions energy: -619.156
where: short stacking energy: -254.407
Base-Backbone interact. energy: -0.007
local terms energy: -357.640463
where:
bonds (distance) C4'-P energy: -77.540
bonds (distance) P-C4' energy: -66.183
flat angles C4'-P-C4' energy: -76.838
flat angles P-C4'-P energy: -51.041
tors. eta vs tors. theta energy: -86.038
Dist. restrs. and SS energy: 5.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -864.380386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.380386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.381105 (E_RNA)
where:
Base-Base interactions energy: -563.764
where: short stacking energy: -234.531
Base-Backbone interact. energy: 1.940
local terms energy: -306.556795
where:
bonds (distance) C4'-P energy: -61.121
bonds (distance) P-C4' energy: -62.100
flat angles C4'-P-C4' energy: -78.591
flat angles P-C4'-P energy: -37.422
tors. eta vs tors. theta energy: -67.321
Dist. restrs. and SS energy: 4.001 (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: 5
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -815.714287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.714287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.488093 (E_RNA)
where:
Base-Base interactions energy: -527.750
where: short stacking energy: -195.340
Base-Backbone interact. energy: 4.325
local terms energy: -297.063377
where:
bonds (distance) C4'-P energy: -67.026
bonds (distance) P-C4' energy: -63.797
flat angles C4'-P-C4' energy: -60.706
flat angles P-C4'-P energy: -39.193
tors. eta vs tors. theta energy: -66.341
Dist. restrs. and SS energy: 4.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -742.610024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.610024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.909344 (E_RNA)
where:
Base-Base interactions energy: -456.916
where: short stacking energy: -181.624
Base-Backbone interact. energy: -0.948
local terms energy: -292.044748
where:
bonds (distance) C4'-P energy: -62.540
bonds (distance) P-C4' energy: -68.513
flat angles C4'-P-C4' energy: -73.754
flat angles P-C4'-P energy: -33.939
tors. eta vs tors. theta energy: -53.299
Dist. restrs. and SS energy: 7.299 (S_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: 461
Temperature: 1.350000
Total energy: -778.477350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.477350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.181947 (E_RNA)
where:
Base-Base interactions energy: -505.394
where: short stacking energy: -205.166
Base-Backbone interact. energy: -0.170
local terms energy: -279.618660
where:
bonds (distance) C4'-P energy: -58.701
bonds (distance) P-C4' energy: -71.694
flat angles C4'-P-C4' energy: -62.356
flat angles P-C4'-P energy: -39.913
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 6.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1330.849871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.849871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.203132 (E_RNA)
where:
Base-Base interactions energy: -890.734
where: short stacking energy: -369.271
Base-Backbone interact. energy: -1.336
local terms energy: -444.132740
where:
bonds (distance) C4'-P energy: -83.208
bonds (distance) P-C4' energy: -79.425
flat angles C4'-P-C4' energy: -97.103
flat angles P-C4'-P energy: -58.954
tors. eta vs tors. theta energy: -125.444
Dist. restrs. and SS energy: 5.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1307.311848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.311848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.048663 (E_RNA)
where:
Base-Base interactions energy: -904.807
where: short stacking energy: -373.554
Base-Backbone interact. energy: -0.320
local terms energy: -405.921244
where:
bonds (distance) C4'-P energy: -72.968
bonds (distance) P-C4' energy: -73.334
flat angles C4'-P-C4' energy: -89.237
flat angles P-C4'-P energy: -56.905
tors. eta vs tors. theta energy: -113.478
Dist. restrs. and SS energy: 3.737 (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: 462
Temperature: 1.000000
Total energy: -1201.767524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.767524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.002091 (E_RNA)
where:
Base-Base interactions energy: -828.632
where: short stacking energy: -292.879
Base-Backbone interact. energy: -0.343
local terms energy: -380.027201
where:
bonds (distance) C4'-P energy: -75.078
bonds (distance) P-C4' energy: -72.555
flat angles C4'-P-C4' energy: -83.062
flat angles P-C4'-P energy: -51.930
tors. eta vs tors. theta energy: -97.403
Dist. restrs. and SS energy: 7.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1108.204885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.204885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.538510 (E_RNA)
where:
Base-Base interactions energy: -764.094
where: short stacking energy: -285.194
Base-Backbone interact. energy: 0.244
local terms energy: -348.687974
where:
bonds (distance) C4'-P energy: -70.445
bonds (distance) P-C4' energy: -67.481
flat angles C4'-P-C4' energy: -70.987
flat angles P-C4'-P energy: -40.488
tors. eta vs tors. theta energy: -99.288
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: 5, replica: 2
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -986.874805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.874805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.069120 (E_RNA)
where:
Base-Base interactions energy: -609.899
where: short stacking energy: -265.742
Base-Backbone interact. energy: -0.296
local terms energy: -381.874298
where:
bonds (distance) C4'-P energy: -75.536
bonds (distance) P-C4' energy: -77.361
flat angles C4'-P-C4' energy: -84.289
flat angles P-C4'-P energy: -62.344
tors. eta vs tors. theta energy: -82.344
Dist. restrs. and SS energy: 5.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -953.104550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.104550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.827540 (E_RNA)
where:
Base-Base interactions energy: -636.274
where: short stacking energy: -263.892
Base-Backbone interact. energy: 0.659
local terms energy: -326.212952
where:
bonds (distance) C4'-P energy: -68.980
bonds (distance) P-C4' energy: -75.686
flat angles C4'-P-C4' energy: -75.623
flat angles P-C4'-P energy: -29.261
tors. eta vs tors. theta energy: -76.663
Dist. restrs. and SS energy: 8.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -869.126193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.126193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.604883 (E_RNA)
where:
Base-Base interactions energy: -580.882
where: short stacking energy: -225.727
Base-Backbone interact. energy: 1.159
local terms energy: -293.881785
where:
bonds (distance) C4'-P energy: -61.596
bonds (distance) P-C4' energy: -64.039
flat angles C4'-P-C4' energy: -62.374
flat angles P-C4'-P energy: -35.334
tors. eta vs tors. theta energy: -70.539
Dist. restrs. and SS energy: 4.479 (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: 9
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -830.650910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.924237 (E_RNA)
where:
Base-Base interactions energy: -513.726
where: short stacking energy: -203.102
Base-Backbone interact. energy: -0.661
local terms energy: -321.537672
where:
bonds (distance) C4'-P energy: -62.991
bonds (distance) P-C4' energy: -67.979
flat angles C4'-P-C4' energy: -80.497
flat angles P-C4'-P energy: -50.648
tors. eta vs tors. theta energy: -59.423
Dist. restrs. and SS energy: 5.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -804.420222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.420222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.477637 (E_RNA)
where:
Base-Base interactions energy: -515.286
where: short stacking energy: -204.436
Base-Backbone interact. energy: -0.399
local terms energy: -294.792573
where:
bonds (distance) C4'-P energy: -69.381
bonds (distance) P-C4' energy: -55.543
flat angles C4'-P-C4' energy: -63.435
flat angles P-C4'-P energy: -48.998
tors. eta vs tors. theta energy: -57.436
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -728.119615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.119615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.230584 (E_RNA)
where:
Base-Base interactions energy: -463.003
where: short stacking energy: -181.712
Base-Backbone interact. energy: 1.042
local terms energy: -272.270388
where:
bonds (distance) C4'-P energy: -58.098
bonds (distance) P-C4' energy: -68.028
flat angles C4'-P-C4' energy: -62.632
flat angles P-C4'-P energy: -35.497
tors. eta vs tors. theta energy: -48.014
Dist. restrs. and SS energy: 6.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1336.648437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.648437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.878415 (E_RNA)
where:
Base-Base interactions energy: -895.694
where: short stacking energy: -397.176
Base-Backbone interact. energy: -1.150
local terms energy: -445.034188
where:
bonds (distance) C4'-P energy: -84.009
bonds (distance) P-C4' energy: -75.788
flat angles C4'-P-C4' energy: -91.226
flat angles P-C4'-P energy: -65.315
tors. eta vs tors. theta energy: -128.697
Dist. restrs. and SS energy: 5.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1275.239655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.239655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.271843 (E_RNA)
where:
Base-Base interactions energy: -854.083
where: short stacking energy: -377.564
Base-Backbone interact. energy: 0.933
local terms energy: -427.121595
where:
bonds (distance) C4'-P energy: -79.474
bonds (distance) P-C4' energy: -74.783
flat angles C4'-P-C4' energy: -84.719
flat angles P-C4'-P energy: -63.328
tors. eta vs tors. theta energy: -124.818
Dist. restrs. and SS energy: 5.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1211.194680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.194680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.794951 (E_RNA)
where:
Base-Base interactions energy: -823.655
where: short stacking energy: -314.422
Base-Backbone interact. energy: -0.905
local terms energy: -391.234231
where:
bonds (distance) C4'-P energy: -62.738
bonds (distance) P-C4' energy: -84.064
flat angles C4'-P-C4' energy: -82.491
flat angles P-C4'-P energy: -62.658
tors. eta vs tors. theta energy: -99.282
Dist. restrs. and SS energy: 4.600 (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: 8
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1119.510080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.510080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.954814 (E_RNA)
where:
Base-Base interactions energy: -745.126
where: short stacking energy: -287.744
Base-Backbone interact. energy: 1.011
local terms energy: -380.840171
where:
bonds (distance) C4'-P energy: -81.024
bonds (distance) P-C4' energy: -80.779
flat angles C4'-P-C4' energy: -70.875
flat angles P-C4'-P energy: -58.668
tors. eta vs tors. theta energy: -89.493
Dist. restrs. and SS energy: 5.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -990.101430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.101430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.486117 (E_RNA)
where:
Base-Base interactions energy: -636.688
where: short stacking energy: -276.127
Base-Backbone interact. energy: -1.525
local terms energy: -357.273272
where:
bonds (distance) C4'-P energy: -77.069
bonds (distance) P-C4' energy: -71.719
flat angles C4'-P-C4' energy: -82.698
flat angles P-C4'-P energy: -49.469
tors. eta vs tors. theta energy: -76.318
Dist. restrs. and SS energy: 5.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -1008.934303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.180150 (E_RNA)
where:
Base-Base interactions energy: -666.194
where: short stacking energy: -262.630
Base-Backbone interact. energy: -2.199
local terms energy: -345.786797
where:
bonds (distance) C4'-P energy: -65.077
bonds (distance) P-C4' energy: -75.636
flat angles C4'-P-C4' energy: -61.437
flat angles P-C4'-P energy: -53.890
tors. eta vs tors. theta energy: -89.746
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: 5
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -841.878684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.972509 (E_RNA)
where:
Base-Base interactions energy: -538.961
where: short stacking energy: -205.492
Base-Backbone interact. energy: 3.135
local terms energy: -310.147136
where:
bonds (distance) C4'-P energy: -59.148
bonds (distance) P-C4' energy: -74.593
flat angles C4'-P-C4' energy: -82.373
flat angles P-C4'-P energy: -36.631
tors. eta vs tors. theta energy: -57.401
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -809.303765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.303765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.868796 (E_RNA)
where:
Base-Base interactions energy: -511.169
where: short stacking energy: -209.825
Base-Backbone interact. energy: 0.926
local terms energy: -304.625600
where:
bonds (distance) C4'-P energy: -63.371
bonds (distance) P-C4' energy: -56.926
flat angles C4'-P-C4' energy: -65.105
flat angles P-C4'-P energy: -53.872
tors. eta vs tors. theta energy: -65.352
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: 9, replica: 1
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -784.130206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.130206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.090980 (E_RNA)
where:
Base-Base interactions energy: -482.111
where: short stacking energy: -198.327
Base-Backbone interact. energy: -1.106
local terms energy: -306.873767
where:
bonds (distance) C4'-P energy: -68.581
bonds (distance) P-C4' energy: -67.902
flat angles C4'-P-C4' energy: -65.405
flat angles P-C4'-P energy: -42.677
tors. eta vs tors. theta energy: -62.310
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -740.645306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.645306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.995687 (E_RNA)
where:
Base-Base interactions energy: -469.476
where: short stacking energy: -194.340
Base-Backbone interact. energy: -1.746
local terms energy: -275.774419
where:
bonds (distance) C4'-P energy: -51.926
bonds (distance) P-C4' energy: -66.738
flat angles C4'-P-C4' energy: -61.954
flat angles P-C4'-P energy: -44.882
tors. eta vs tors. theta energy: -50.274
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: 1, replica: 6
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1349.684901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.684901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.782963 (E_RNA)
where:
Base-Base interactions energy: -919.491
where: short stacking energy: -392.110
Base-Backbone interact. energy: 0.053
local terms energy: -434.344946
where:
bonds (distance) C4'-P energy: -78.008
bonds (distance) P-C4' energy: -66.718
flat angles C4'-P-C4' energy: -94.275
flat angles P-C4'-P energy: -62.042
tors. eta vs tors. theta energy: -133.301
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: 2, replica: 4
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1278.990907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.990907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.617465 (E_RNA)
where:
Base-Base interactions energy: -865.720
where: short stacking energy: -348.757
Base-Backbone interact. energy: -0.750
local terms energy: -416.147989
where:
bonds (distance) C4'-P energy: -69.337
bonds (distance) P-C4' energy: -79.622
flat angles C4'-P-C4' energy: -92.912
flat angles P-C4'-P energy: -52.577
tors. eta vs tors. theta energy: -121.700
Dist. restrs. and SS energy: 3.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1226.330692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.330692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.753578 (E_RNA)
where:
Base-Base interactions energy: -855.217
where: short stacking energy: -323.184
Base-Backbone interact. energy: -0.313
local terms energy: -375.223231
where:
bonds (distance) C4'-P energy: -75.408
bonds (distance) P-C4' energy: -61.149
flat angles C4'-P-C4' energy: -79.201
flat angles P-C4'-P energy: -58.234
tors. eta vs tors. theta energy: -101.232
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1106.938598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.938598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.955965 (E_RNA)
where:
Base-Base interactions energy: -746.762
where: short stacking energy: -289.777
Base-Backbone interact. energy: 0.278
local terms energy: -365.472183
where:
bonds (distance) C4'-P energy: -70.235
bonds (distance) P-C4' energy: -81.362
flat angles C4'-P-C4' energy: -74.106
flat angles P-C4'-P energy: -47.904
tors. eta vs tors. theta energy: -91.866
Dist. restrs. and SS energy: 5.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1043.489818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.489818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.197838 (E_RNA)
where:
Base-Base interactions energy: -692.967
where: short stacking energy: -285.453
Base-Backbone interact. energy: -0.889
local terms energy: -353.341731
where:
bonds (distance) C4'-P energy: -69.664
bonds (distance) P-C4' energy: -76.446
flat angles C4'-P-C4' energy: -66.549
flat angles P-C4'-P energy: -49.149
tors. eta vs tors. theta energy: -91.534
Dist. restrs. and SS energy: 3.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -967.849957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.849957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.211561 (E_RNA)
where:
Base-Base interactions energy: -642.010
where: short stacking energy: -252.395
Base-Backbone interact. energy: -3.111
local terms energy: -329.090747
where:
bonds (distance) C4'-P energy: -61.087
bonds (distance) P-C4' energy: -70.441
flat angles C4'-P-C4' energy: -80.543
flat angles P-C4'-P energy: -34.324
tors. eta vs tors. theta energy: -82.694
Dist. restrs. and SS energy: 6.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -866.593845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.593845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.091391 (E_RNA)
where:
Base-Base interactions energy: -562.869
where: short stacking energy: -234.361
Base-Backbone interact. energy: -1.289
local terms energy: -307.932925
where:
bonds (distance) C4'-P energy: -75.642
bonds (distance) P-C4' energy: -58.917
flat angles C4'-P-C4' energy: -69.429
flat angles P-C4'-P energy: -39.495
tors. eta vs tors. theta energy: -64.449
Dist. restrs. and SS energy: 5.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -825.587298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.587298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.842716 (E_RNA)
where:
Base-Base interactions energy: -523.074
where: short stacking energy: -209.796
Base-Backbone interact. energy: -0.235
local terms energy: -309.533702
where:
bonds (distance) C4'-P energy: -68.833
bonds (distance) P-C4' energy: -70.235
flat angles C4'-P-C4' energy: -68.391
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -58.876
Dist. restrs. and SS energy: 7.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -774.010387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.010387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.023160 (E_RNA)
where:
Base-Base interactions energy: -475.216
where: short stacking energy: -185.075
Base-Backbone interact. energy: 2.364
local terms energy: -307.171637
where:
bonds (distance) C4'-P energy: -58.221
bonds (distance) P-C4' energy: -81.148
flat angles C4'-P-C4' energy: -67.164
flat angles P-C4'-P energy: -44.031
tors. eta vs tors. theta energy: -56.607
Dist. restrs. and SS energy: 6.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -768.624407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.624407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.056785 (E_RNA)
where:
Base-Base interactions energy: -501.347
where: short stacking energy: -177.201
Base-Backbone interact. energy: -0.861
local terms energy: -270.848404
where:
bonds (distance) C4'-P energy: -56.098
bonds (distance) P-C4' energy: -64.271
flat angles C4'-P-C4' energy: -62.289
flat angles P-C4'-P energy: -38.475
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1331.946654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.946654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.041424 (E_RNA)
where:
Base-Base interactions energy: -893.404
where: short stacking energy: -386.354
Base-Backbone interact. energy: -0.136
local terms energy: -442.501466
where:
bonds (distance) C4'-P energy: -79.509
bonds (distance) P-C4' energy: -88.017
flat angles C4'-P-C4' energy: -92.036
flat angles P-C4'-P energy: -59.167
tors. eta vs tors. theta energy: -123.772
Dist. restrs. and SS energy: 4.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1263.342580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.342580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.524348 (E_RNA)
where:
Base-Base interactions energy: -854.352
where: short stacking energy: -366.186
Base-Backbone interact. energy: -1.424
local terms energy: -410.748096
where:
bonds (distance) C4'-P energy: -72.616
bonds (distance) P-C4' energy: -77.060
flat angles C4'-P-C4' energy: -85.762
flat angles P-C4'-P energy: -55.060
tors. eta vs tors. theta energy: -120.249
Dist. restrs. and SS energy: 3.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1180.960088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.960088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.166322 (E_RNA)
where:
Base-Base interactions energy: -800.246
where: short stacking energy: -282.162
Base-Backbone interact. energy: -1.328
local terms energy: -384.592743
where:
bonds (distance) C4'-P energy: -78.027
bonds (distance) P-C4' energy: -78.867
flat angles C4'-P-C4' energy: -85.809
flat angles P-C4'-P energy: -51.798
tors. eta vs tors. theta energy: -90.092
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: 4, replica: 8
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1068.968303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.507045 (E_RNA)
where:
Base-Base interactions energy: -708.719
where: short stacking energy: -267.314
Base-Backbone interact. energy: -1.936
local terms energy: -363.852383
where:
bonds (distance) C4'-P energy: -78.545
bonds (distance) P-C4' energy: -76.593
flat angles C4'-P-C4' energy: -74.986
flat angles P-C4'-P energy: -52.238
tors. eta vs tors. theta energy: -81.490
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: 5, replica: 7
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1068.756711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.756711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.703946 (E_RNA)
where:
Base-Base interactions energy: -721.462
where: short stacking energy: -280.890
Base-Backbone interact. energy: -2.525
local terms energy: -348.717463
where:
bonds (distance) C4'-P energy: -70.468
bonds (distance) P-C4' energy: -65.731
flat angles C4'-P-C4' energy: -73.019
flat angles P-C4'-P energy: -57.851
tors. eta vs tors. theta energy: -81.649
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: 6, replica: 2
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -961.705869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.705869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.144519 (E_RNA)
where:
Base-Base interactions energy: -629.862
where: short stacking energy: -246.844
Base-Backbone interact. energy: 0.132
local terms energy: -336.413774
where:
bonds (distance) C4'-P energy: -69.610
bonds (distance) P-C4' energy: -69.613
flat angles C4'-P-C4' energy: -73.117
flat angles P-C4'-P energy: -53.820
tors. eta vs tors. theta energy: -70.253
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: 7, replica: 5
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -855.048670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.048670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.529585 (E_RNA)
where:
Base-Base interactions energy: -555.584
where: short stacking energy: -207.025
Base-Backbone interact. energy: -0.449
local terms energy: -303.495835
where:
bonds (distance) C4'-P energy: -51.125
bonds (distance) P-C4' energy: -73.572
flat angles C4'-P-C4' energy: -67.080
flat angles P-C4'-P energy: -50.895
tors. eta vs tors. theta energy: -60.823
Dist. restrs. and SS energy: 4.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -820.539108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.539108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.939341 (E_RNA)
where:
Base-Base interactions energy: -520.255
where: short stacking energy: -213.711
Base-Backbone interact. energy: -1.439
local terms energy: -303.245309
where:
bonds (distance) C4'-P energy: -54.492
bonds (distance) P-C4' energy: -78.117
flat angles C4'-P-C4' energy: -73.504
flat angles P-C4'-P energy: -43.912
tors. eta vs tors. theta energy: -53.221
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -782.127015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.127015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.410796 (E_RNA)
where:
Base-Base interactions energy: -509.443
where: short stacking energy: -203.779
Base-Backbone interact. energy: -0.234
local terms energy: -273.733022
where:
bonds (distance) C4'-P energy: -58.087
bonds (distance) P-C4' energy: -47.015
flat angles C4'-P-C4' energy: -67.161
flat angles P-C4'-P energy: -46.848
tors. eta vs tors. theta energy: -54.623
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: 10, replica: 10
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -733.169537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.169537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.835188 (E_RNA)
where:
Base-Base interactions energy: -473.476
where: short stacking energy: -189.472
Base-Backbone interact. energy: 1.144
local terms energy: -268.503472
where:
bonds (distance) C4'-P energy: -63.855
bonds (distance) P-C4' energy: -61.211
flat angles C4'-P-C4' energy: -65.070
flat angles P-C4'-P energy: -27.787
tors. eta vs tors. theta energy: -50.579
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: 6
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1309.911999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.911999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.600761 (E_RNA)
where:
Base-Base interactions energy: -890.200
where: short stacking energy: -369.144
Base-Backbone interact. energy: -0.707
local terms energy: -422.693908
where:
bonds (distance) C4'-P energy: -87.418
bonds (distance) P-C4' energy: -68.570
flat angles C4'-P-C4' energy: -86.446
flat angles P-C4'-P energy: -60.619
tors. eta vs tors. theta energy: -119.641
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1280.576112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.576112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.238868 (E_RNA)
where:
Base-Base interactions energy: -854.061
where: short stacking energy: -351.994
Base-Backbone interact. energy: -1.490
local terms energy: -429.688498
where:
bonds (distance) C4'-P energy: -85.548
bonds (distance) P-C4' energy: -74.696
flat angles C4'-P-C4' energy: -86.471
flat angles P-C4'-P energy: -61.549
tors. eta vs tors. theta energy: -121.424
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1199.139319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.139319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.171193 (E_RNA)
where:
Base-Base interactions energy: -819.092
where: short stacking energy: -303.539
Base-Backbone interact. energy: -1.294
local terms energy: -383.784792
where:
bonds (distance) C4'-P energy: -80.485
bonds (distance) P-C4' energy: -73.345
flat angles C4'-P-C4' energy: -80.281
flat angles P-C4'-P energy: -47.754
tors. eta vs tors. theta energy: -101.919
Dist. restrs. and SS energy: 5.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1096.066521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.066521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.513715 (E_RNA)
where:
Base-Base interactions energy: -741.768
where: short stacking energy: -285.637
Base-Backbone interact. energy: -0.044
local terms energy: -360.702681
where:
bonds (distance) C4'-P energy: -82.391
bonds (distance) P-C4' energy: -58.200
flat angles C4'-P-C4' energy: -73.442
flat angles P-C4'-P energy: -53.178
tors. eta vs tors. theta energy: -93.493
Dist. restrs. and SS energy: 6.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1076.009824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.009824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.177959 (E_RNA)
where:
Base-Base interactions energy: -727.842
where: short stacking energy: -293.033
Base-Backbone interact. energy: 1.218
local terms energy: -353.553403
where:
bonds (distance) C4'-P energy: -67.304
bonds (distance) P-C4' energy: -66.586
flat angles C4'-P-C4' energy: -76.536
flat angles P-C4'-P energy: -51.001
tors. eta vs tors. theta energy: -92.126
Dist. restrs. and SS energy: 4.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -945.198770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.198770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.216426 (E_RNA)
where:
Base-Base interactions energy: -611.067
where: short stacking energy: -238.541
Base-Backbone interact. energy: -1.419
local terms energy: -339.730260
where:
bonds (distance) C4'-P energy: -75.145
bonds (distance) P-C4' energy: -73.036
flat angles C4'-P-C4' energy: -81.176
flat angles P-C4'-P energy: -45.461
tors. eta vs tors. theta energy: -64.911
Dist. restrs. and SS energy: 7.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -911.078701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.078701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.163485 (E_RNA)
where:
Base-Base interactions energy: -599.324
where: short stacking energy: -236.783
Base-Backbone interact. energy: 2.980
local terms energy: -316.819420
where:
bonds (distance) C4'-P energy: -73.565
bonds (distance) P-C4' energy: -67.583
flat angles C4'-P-C4' energy: -64.399
flat angles P-C4'-P energy: -47.216
tors. eta vs tors. theta energy: -64.057
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: 8, replica: 1
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -811.694298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.694298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.188339 (E_RNA)
where:
Base-Base interactions energy: -518.625
where: short stacking energy: -200.742
Base-Backbone interact. energy: 0.226
local terms energy: -297.789660
where:
bonds (distance) C4'-P energy: -52.112
bonds (distance) P-C4' energy: -67.273
flat angles C4'-P-C4' energy: -76.449
flat angles P-C4'-P energy: -46.729
tors. eta vs tors. theta energy: -55.226
Dist. restrs. and SS energy: 4.494 (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: 9
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -736.640937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.640937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.183556 (E_RNA)
where:
Base-Base interactions energy: -460.001
where: short stacking energy: -200.030
Base-Backbone interact. energy: 3.103
local terms energy: -282.285367
where:
bonds (distance) C4'-P energy: -63.815
bonds (distance) P-C4' energy: -66.880
flat angles C4'-P-C4' energy: -59.880
flat angles P-C4'-P energy: -39.564
tors. eta vs tors. theta energy: -52.147
Dist. restrs. and SS energy: 2.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -707.204424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.204424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.183913 (E_RNA)
where:
Base-Base interactions energy: -477.014
where: short stacking energy: -178.522
Base-Backbone interact. energy: -0.515
local terms energy: -235.655149
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -55.399
flat angles C4'-P-C4' energy: -47.144
flat angles P-C4'-P energy: -42.837
tors. eta vs tors. theta energy: -32.577
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: 6
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1325.053985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.053985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.024077 (E_RNA)
where:
Base-Base interactions energy: -902.686
where: short stacking energy: -364.916
Base-Backbone interact. energy: 1.835
local terms energy: -428.173140
where:
bonds (distance) C4'-P energy: -73.800
bonds (distance) P-C4' energy: -64.070
flat angles C4'-P-C4' energy: -94.171
flat angles P-C4'-P energy: -68.062
tors. eta vs tors. theta energy: -128.069
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1282.864268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.864268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.320799 (E_RNA)
where:
Base-Base interactions energy: -859.233
where: short stacking energy: -371.614
Base-Backbone interact. energy: -1.262
local terms energy: -425.825239
where:
bonds (distance) C4'-P energy: -79.234
bonds (distance) P-C4' energy: -84.914
flat angles C4'-P-C4' energy: -82.564
flat angles P-C4'-P energy: -58.019
tors. eta vs tors. theta energy: -121.094
Dist. restrs. and SS energy: 3.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1198.038054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.038054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.252947 (E_RNA)
where:
Base-Base interactions energy: -818.758
where: short stacking energy: -300.921
Base-Backbone interact. energy: -1.153
local terms energy: -383.342044
where:
bonds (distance) C4'-P energy: -67.897
bonds (distance) P-C4' energy: -78.125
flat angles C4'-P-C4' energy: -85.312
flat angles P-C4'-P energy: -47.716
tors. eta vs tors. theta energy: -104.292
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: 4, replica: 7
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1113.765467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.765467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.062996 (E_RNA)
where:
Base-Base interactions energy: -736.915
where: short stacking energy: -302.400
Base-Backbone interact. energy: -1.932
local terms energy: -379.215768
where:
bonds (distance) C4'-P energy: -70.701
bonds (distance) P-C4' energy: -71.069
flat angles C4'-P-C4' energy: -82.784
flat angles P-C4'-P energy: -58.797
tors. eta vs tors. theta energy: -95.864
Dist. restrs. and SS energy: 4.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1048.654727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.654727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.386692 (E_RNA)
where:
Base-Base interactions energy: -691.580
where: short stacking energy: -277.349
Base-Backbone interact. energy: -1.136
local terms energy: -361.670952
where:
bonds (distance) C4'-P energy: -64.235
bonds (distance) P-C4' energy: -75.395
flat angles C4'-P-C4' energy: -83.239
flat angles P-C4'-P energy: -58.045
tors. eta vs tors. theta energy: -80.756
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: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -968.998183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.998183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.248131 (E_RNA)
where:
Base-Base interactions energy: -647.515
where: short stacking energy: -262.755
Base-Backbone interact. energy: -1.219
local terms energy: -330.514711
where:
bonds (distance) C4'-P energy: -67.392
bonds (distance) P-C4' energy: -58.324
flat angles C4'-P-C4' energy: -78.950
flat angles P-C4'-P energy: -52.544
tors. eta vs tors. theta energy: -73.306
Dist. restrs. and SS energy: 10.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -873.882105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.882105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.235668 (E_RNA)
where:
Base-Base interactions energy: -567.205
where: short stacking energy: -232.924
Base-Backbone interact. energy: -1.267
local terms energy: -309.763759
where:
bonds (distance) C4'-P energy: -68.450
bonds (distance) P-C4' energy: -65.705
flat angles C4'-P-C4' energy: -63.652
flat angles P-C4'-P energy: -42.518
tors. eta vs tors. theta energy: -69.438
Dist. restrs. and SS energy: 4.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -813.200713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.200713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.557956 (E_RNA)
where:
Base-Base interactions energy: -502.123
where: short stacking energy: -207.001
Base-Backbone interact. energy: -0.893
local terms energy: -315.542083
where:
bonds (distance) C4'-P energy: -74.902
bonds (distance) P-C4' energy: -64.911
flat angles C4'-P-C4' energy: -76.744
flat angles P-C4'-P energy: -37.153
tors. eta vs tors. theta energy: -61.832
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: 9, replica: 9
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -776.039991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.039991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.323145 (E_RNA)
where:
Base-Base interactions energy: -487.093
where: short stacking energy: -205.753
Base-Backbone interact. energy: -0.313
local terms energy: -293.917179
where:
bonds (distance) C4'-P energy: -71.573
bonds (distance) P-C4' energy: -79.275
flat angles C4'-P-C4' energy: -58.431
flat angles P-C4'-P energy: -27.703
tors. eta vs tors. theta energy: -56.934
Dist. restrs. and SS energy: 5.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -771.539046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.539046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.147500 (E_RNA)
where:
Base-Base interactions energy: -506.043
where: short stacking energy: -214.821
Base-Backbone interact. energy: 1.118
local terms energy: -272.223061
where:
bonds (distance) C4'-P energy: -55.254
bonds (distance) P-C4' energy: -57.025
flat angles C4'-P-C4' energy: -57.099
flat angles P-C4'-P energy: -41.859
tors. eta vs tors. theta energy: -60.987
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: 1, replica: 6
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1310.263044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.263044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.112176 (E_RNA)
where:
Base-Base interactions energy: -864.418
where: short stacking energy: -378.190
Base-Backbone interact. energy: -0.624
local terms energy: -450.070544
where:
bonds (distance) C4'-P energy: -86.954
bonds (distance) P-C4' energy: -78.816
flat angles C4'-P-C4' energy: -86.888
flat angles P-C4'-P energy: -65.394
tors. eta vs tors. theta energy: -132.019
Dist. restrs. and SS energy: 4.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1262.559521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.559521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.608880 (E_RNA)
where:
Base-Base interactions energy: -839.017
where: short stacking energy: -353.535
Base-Backbone interact. energy: -2.189
local terms energy: -425.402428
where:
bonds (distance) C4'-P energy: -72.432
bonds (distance) P-C4' energy: -81.327
flat angles C4'-P-C4' energy: -87.528
flat angles P-C4'-P energy: -57.281
tors. eta vs tors. theta energy: -126.834
Dist. restrs. and SS energy: 4.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1196.087885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.087885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.840274 (E_RNA)
where:
Base-Base interactions energy: -813.468
where: short stacking energy: -312.926
Base-Backbone interact. energy: 3.574
local terms energy: -389.946920
where:
bonds (distance) C4'-P energy: -76.466
bonds (distance) P-C4' energy: -76.898
flat angles C4'-P-C4' energy: -80.878
flat angles P-C4'-P energy: -50.081
tors. eta vs tors. theta energy: -105.625
Dist. restrs. and SS energy: 3.752 (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: 468
Temperature: 1.050000
Total energy: -1080.403152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.403152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.618200 (E_RNA)
where:
Base-Base interactions energy: -715.662
where: short stacking energy: -276.919
Base-Backbone interact. energy: 2.455
local terms energy: -371.411250
where:
bonds (distance) C4'-P energy: -77.414
bonds (distance) P-C4' energy: -67.044
flat angles C4'-P-C4' energy: -80.704
flat angles P-C4'-P energy: -52.417
tors. eta vs tors. theta energy: -93.832
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1070.792993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.792993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.942461 (E_RNA)
where:
Base-Base interactions energy: -711.852
where: short stacking energy: -281.547
Base-Backbone interact. energy: -2.473
local terms energy: -363.617743
where:
bonds (distance) C4'-P energy: -74.563
bonds (distance) P-C4' energy: -75.881
flat angles C4'-P-C4' energy: -73.638
flat angles P-C4'-P energy: -44.125
tors. eta vs tors. theta energy: -95.410
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: 2
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -974.496292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.496292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.741753 (E_RNA)
where:
Base-Base interactions energy: -639.612
where: short stacking energy: -273.266
Base-Backbone interact. energy: -1.762
local terms energy: -346.367370
where:
bonds (distance) C4'-P energy: -70.873
bonds (distance) P-C4' energy: -71.680
flat angles C4'-P-C4' energy: -78.076
flat angles P-C4'-P energy: -53.417
tors. eta vs tors. theta energy: -72.322
Dist. restrs. and SS energy: 13.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -851.755184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.755184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.937526 (E_RNA)
where:
Base-Base interactions energy: -547.730
where: short stacking energy: -217.234
Base-Backbone interact. energy: -0.464
local terms energy: -308.743852
where:
bonds (distance) C4'-P energy: -49.874
bonds (distance) P-C4' energy: -78.238
flat angles C4'-P-C4' energy: -73.760
flat angles P-C4'-P energy: -40.820
tors. eta vs tors. theta energy: -66.052
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -807.560268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.560268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.706484 (E_RNA)
where:
Base-Base interactions energy: -519.984
where: short stacking energy: -208.795
Base-Backbone interact. energy: -0.082
local terms energy: -291.640962
where:
bonds (distance) C4'-P energy: -51.465
bonds (distance) P-C4' energy: -63.634
flat angles C4'-P-C4' energy: -77.827
flat angles P-C4'-P energy: -45.999
tors. eta vs tors. theta energy: -52.716
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: 9, replica: 9
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -797.534361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.534361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.935813 (E_RNA)
where:
Base-Base interactions energy: -512.287
where: short stacking energy: -203.745
Base-Backbone interact. energy: 1.531
local terms energy: -294.180256
where:
bonds (distance) C4'-P energy: -50.130
bonds (distance) P-C4' energy: -56.083
flat angles C4'-P-C4' energy: -67.902
flat angles P-C4'-P energy: -53.367
tors. eta vs tors. theta energy: -66.699
Dist. restrs. and SS energy: 7.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -711.924477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.924477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.331489 (E_RNA)
where:
Base-Base interactions energy: -434.760
where: short stacking energy: -174.137
Base-Backbone interact. energy: -0.411
local terms energy: -286.160490
where:
bonds (distance) C4'-P energy: -64.065
bonds (distance) P-C4' energy: -74.898
flat angles C4'-P-C4' energy: -61.382
flat angles P-C4'-P energy: -39.143
tors. eta vs tors. theta energy: -46.673
Dist. restrs. and SS energy: 9.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1341.574854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.574854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.131343 (E_RNA)
where:
Base-Base interactions energy: -906.997
where: short stacking energy: -387.337
Base-Backbone interact. energy: -0.573
local terms energy: -438.560825
where:
bonds (distance) C4'-P energy: -74.103
bonds (distance) P-C4' energy: -84.980
flat angles C4'-P-C4' energy: -93.953
flat angles P-C4'-P energy: -59.847
tors. eta vs tors. theta energy: -125.677
Dist. restrs. and SS energy: 4.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1262.831369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.831369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.231872 (E_RNA)
where:
Base-Base interactions energy: -850.857
where: short stacking energy: -355.724
Base-Backbone interact. energy: -1.507
local terms energy: -414.867771
where:
bonds (distance) C4'-P energy: -77.510
bonds (distance) P-C4' energy: -69.371
flat angles C4'-P-C4' energy: -90.063
flat angles P-C4'-P energy: -54.111
tors. eta vs tors. theta energy: -123.812
Dist. restrs. and SS energy: 4.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1212.336801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.336801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.679425 (E_RNA)
where:
Base-Base interactions energy: -819.766
where: short stacking energy: -324.456
Base-Backbone interact. energy: -2.412
local terms energy: -394.501499
where:
bonds (distance) C4'-P energy: -73.830
bonds (distance) P-C4' energy: -64.661
flat angles C4'-P-C4' energy: -84.205
flat angles P-C4'-P energy: -61.900
tors. eta vs tors. theta energy: -109.905
Dist. restrs. and SS energy: 4.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1105.197660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.197660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.304393 (E_RNA)
where:
Base-Base interactions energy: -769.707
where: short stacking energy: -277.601
Base-Backbone interact. energy: -2.478
local terms energy: -338.119182
where:
bonds (distance) C4'-P energy: -64.805
bonds (distance) P-C4' energy: -57.959
flat angles C4'-P-C4' energy: -77.386
flat angles P-C4'-P energy: -51.904
tors. eta vs tors. theta energy: -86.065
Dist. restrs. and SS energy: 5.107 (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: 7
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1062.246513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.246513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.589889 (E_RNA)
where:
Base-Base interactions energy: -708.292
where: short stacking energy: -254.718
Base-Backbone interact. energy: 0.343
local terms energy: -358.640591
where:
bonds (distance) C4'-P energy: -70.962
bonds (distance) P-C4' energy: -68.460
flat angles C4'-P-C4' energy: -81.646
flat angles P-C4'-P energy: -54.435
tors. eta vs tors. theta energy: -83.138
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: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -1023.657601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.657601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.932214 (E_RNA)
where:
Base-Base interactions energy: -682.925
where: short stacking energy: -272.631
Base-Backbone interact. energy: 0.846
local terms energy: -350.852562
where:
bonds (distance) C4'-P energy: -66.980
bonds (distance) P-C4' energy: -70.638
flat angles C4'-P-C4' energy: -80.036
flat angles P-C4'-P energy: -55.599
tors. eta vs tors. theta energy: -77.600
Dist. restrs. and SS energy: 9.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -869.291263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.291263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.486235 (E_RNA)
where:
Base-Base interactions energy: -561.213
where: short stacking energy: -204.099
Base-Backbone interact. energy: 0.175
local terms energy: -313.448590
where:
bonds (distance) C4'-P energy: -57.361
bonds (distance) P-C4' energy: -71.957
flat angles C4'-P-C4' energy: -78.691
flat angles P-C4'-P energy: -47.852
tors. eta vs tors. theta energy: -57.588
Dist. restrs. and SS energy: 5.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -830.557739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.557739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.921816 (E_RNA)
where:
Base-Base interactions energy: -519.956
where: short stacking energy: -217.749
Base-Backbone interact. energy: -0.940
local terms energy: -316.026369
where:
bonds (distance) C4'-P energy: -67.636
bonds (distance) P-C4' energy: -65.699
flat angles C4'-P-C4' energy: -70.646
flat angles P-C4'-P energy: -44.977
tors. eta vs tors. theta energy: -67.069
Dist. restrs. and SS energy: 6.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -781.267953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.267953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.763900 (E_RNA)
where:
Base-Base interactions energy: -493.483
where: short stacking energy: -193.513
Base-Backbone interact. energy: -1.567
local terms energy: -292.713645
where:
bonds (distance) C4'-P energy: -59.699
bonds (distance) P-C4' energy: -74.393
flat angles C4'-P-C4' energy: -72.008
flat angles P-C4'-P energy: -40.403
tors. eta vs tors. theta energy: -46.210
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -700.655400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.655400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.470354 (E_RNA)
where:
Base-Base interactions energy: -454.780
where: short stacking energy: -194.686
Base-Backbone interact. energy: 0.084
local terms energy: -251.774154
where:
bonds (distance) C4'-P energy: -58.803
bonds (distance) P-C4' energy: -66.467
flat angles C4'-P-C4' energy: -64.877
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: -49.908
Dist. restrs. and SS energy: 5.815 (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: 6
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1332.408585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.408585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.186034 (E_RNA)
where:
Base-Base interactions energy: -899.573
where: short stacking energy: -368.233
Base-Backbone interact. energy: -2.235
local terms energy: -434.377915
where:
bonds (distance) C4'-P energy: -89.932
bonds (distance) P-C4' energy: -74.862
flat angles C4'-P-C4' energy: -84.775
flat angles P-C4'-P energy: -59.122
tors. eta vs tors. theta energy: -125.687
Dist. restrs. and SS energy: 3.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1281.221555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.221555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.044523 (E_RNA)
where:
Base-Base interactions energy: -862.086
where: short stacking energy: -350.003
Base-Backbone interact. energy: 4.935
local terms energy: -427.892995
where:
bonds (distance) C4'-P energy: -78.805
bonds (distance) P-C4' energy: -75.692
flat angles C4'-P-C4' energy: -86.004
flat angles P-C4'-P energy: -62.668
tors. eta vs tors. theta energy: -124.725
Dist. restrs. and SS energy: 3.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1188.111454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.111454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.100160 (E_RNA)
where:
Base-Base interactions energy: -815.845
where: short stacking energy: -312.581
Base-Backbone interact. energy: -0.275
local terms energy: -376.979992
where:
bonds (distance) C4'-P energy: -80.271
bonds (distance) P-C4' energy: -66.383
flat angles C4'-P-C4' energy: -80.598
flat angles P-C4'-P energy: -44.449
tors. eta vs tors. theta energy: -105.279
Dist. restrs. and SS energy: 4.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1137.046533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.046533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.685096 (E_RNA)
where:
Base-Base interactions energy: -758.568
where: short stacking energy: -291.922
Base-Backbone interact. energy: -1.318
local terms energy: -382.798752
where:
bonds (distance) C4'-P energy: -75.359
bonds (distance) P-C4' energy: -80.154
flat angles C4'-P-C4' energy: -83.149
flat angles P-C4'-P energy: -48.838
tors. eta vs tors. theta energy: -95.299
Dist. restrs. and SS energy: 5.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1081.456421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.456421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.102763 (E_RNA)
where:
Base-Base interactions energy: -729.323
where: short stacking energy: -277.161
Base-Backbone interact. energy: -0.545
local terms energy: -356.234474
where:
bonds (distance) C4'-P energy: -62.579
bonds (distance) P-C4' energy: -71.827
flat angles C4'-P-C4' energy: -76.988
flat angles P-C4'-P energy: -54.536
tors. eta vs tors. theta energy: -90.305
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -950.126452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.126452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.912647 (E_RNA)
where:
Base-Base interactions energy: -632.000
where: short stacking energy: -261.309
Base-Backbone interact. energy: -0.612
local terms energy: -326.301306
where:
bonds (distance) C4'-P energy: -72.215
bonds (distance) P-C4' energy: -67.012
flat angles C4'-P-C4' energy: -64.058
flat angles P-C4'-P energy: -46.403
tors. eta vs tors. theta energy: -76.613
Dist. restrs. and SS energy: 8.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -859.359068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.359068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.340973 (E_RNA)
where:
Base-Base interactions energy: -546.230
where: short stacking energy: -217.862
Base-Backbone interact. energy: -1.737
local terms energy: -317.373754
where:
bonds (distance) C4'-P energy: -69.524
bonds (distance) P-C4' energy: -72.433
flat angles C4'-P-C4' energy: -62.770
flat angles P-C4'-P energy: -55.371
tors. eta vs tors. theta energy: -57.276
Dist. restrs. and SS energy: 5.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -830.739668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.739668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.679514 (E_RNA)
where:
Base-Base interactions energy: -537.958
where: short stacking energy: -214.690
Base-Backbone interact. energy: 0.057
local terms energy: -295.778259
where:
bonds (distance) C4'-P energy: -75.237
bonds (distance) P-C4' energy: -57.568
flat angles C4'-P-C4' energy: -62.795
flat angles P-C4'-P energy: -39.281
tors. eta vs tors. theta energy: -60.897
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: 9, replica: 9
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -777.375701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.375701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.685604 (E_RNA)
where:
Base-Base interactions energy: -508.371
where: short stacking energy: -209.467
Base-Backbone interact. energy: -2.278
local terms energy: -279.037011
where:
bonds (distance) C4'-P energy: -64.897
bonds (distance) P-C4' energy: -75.187
flat angles C4'-P-C4' energy: -54.335
flat angles P-C4'-P energy: -27.702
tors. eta vs tors. theta energy: -56.915
Dist. restrs. and SS energy: 12.310 (S_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: 470
Temperature: 1.350000
Total energy: -704.875172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.875172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.208652 (E_RNA)
where:
Base-Base interactions energy: -464.019
where: short stacking energy: -179.096
Base-Backbone interact. energy: 1.179
local terms energy: -252.368173
where:
bonds (distance) C4'-P energy: -67.426
bonds (distance) P-C4' energy: -47.440
flat angles C4'-P-C4' energy: -62.191
flat angles P-C4'-P energy: -27.569
tors. eta vs tors. theta energy: -47.742
Dist. restrs. and SS energy: 10.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1325.131104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.131104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.898246 (E_RNA)
where:
Base-Base interactions energy: -892.038
where: short stacking energy: -386.814
Base-Backbone interact. energy: -1.384
local terms energy: -435.476901
where:
bonds (distance) C4'-P energy: -75.441
bonds (distance) P-C4' energy: -82.993
flat angles C4'-P-C4' energy: -89.687
flat angles P-C4'-P energy: -59.297
tors. eta vs tors. theta energy: -128.058
Dist. restrs. and SS energy: 3.767 (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: 4
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1293.598820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.598820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.622243 (E_RNA)
where:
Base-Base interactions energy: -875.371
where: short stacking energy: -355.678
Base-Backbone interact. energy: 0.432
local terms energy: -422.682592
where:
bonds (distance) C4'-P energy: -75.912
bonds (distance) P-C4' energy: -78.269
flat angles C4'-P-C4' energy: -80.201
flat angles P-C4'-P energy: -63.084
tors. eta vs tors. theta energy: -125.217
Dist. restrs. and SS energy: 4.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1217.597985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.935006 (E_RNA)
where:
Base-Base interactions energy: -828.491
where: short stacking energy: -317.761
Base-Backbone interact. energy: 0.870
local terms energy: -394.313352
where:
bonds (distance) C4'-P energy: -75.163
bonds (distance) P-C4' energy: -72.719
flat angles C4'-P-C4' energy: -84.413
flat angles P-C4'-P energy: -57.015
tors. eta vs tors. theta energy: -105.004
Dist. restrs. and SS energy: 4.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1134.683485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.683485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.513303 (E_RNA)
where:
Base-Base interactions energy: -749.354
where: short stacking energy: -291.742
Base-Backbone interact. energy: -1.498
local terms energy: -387.661886
where:
bonds (distance) C4'-P energy: -75.067
bonds (distance) P-C4' energy: -78.657
flat angles C4'-P-C4' energy: -85.422
flat angles P-C4'-P energy: -52.970
tors. eta vs tors. theta energy: -95.545
Dist. restrs. and SS energy: 3.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1055.654963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.654963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.429076 (E_RNA)
where:
Base-Base interactions energy: -690.886
where: short stacking energy: -265.033
Base-Backbone interact. energy: -1.271
local terms energy: -371.271763
where:
bonds (distance) C4'-P energy: -70.735
bonds (distance) P-C4' energy: -81.237
flat angles C4'-P-C4' energy: -79.399
flat angles P-C4'-P energy: -50.400
tors. eta vs tors. theta energy: -89.501
Dist. restrs. and SS energy: 7.774 (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: 2
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -963.197209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.197209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.837009 (E_RNA)
where:
Base-Base interactions energy: -626.868
where: short stacking energy: -244.614
Base-Backbone interact. energy: -0.386
local terms energy: -339.582767
where:
bonds (distance) C4'-P energy: -66.941
bonds (distance) P-C4' energy: -78.798
flat angles C4'-P-C4' energy: -76.907
flat angles P-C4'-P energy: -50.659
tors. eta vs tors. theta energy: -66.278
Dist. restrs. and SS energy: 3.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -853.436689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.436689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.600312 (E_RNA)
where:
Base-Base interactions energy: -571.218
where: short stacking energy: -223.007
Base-Backbone interact. energy: -0.900
local terms energy: -286.482529
where:
bonds (distance) C4'-P energy: -69.831
bonds (distance) P-C4' energy: -62.290
flat angles C4'-P-C4' energy: -53.796
flat angles P-C4'-P energy: -38.305
tors. eta vs tors. theta energy: -62.261
Dist. restrs. and SS energy: 5.164 (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: 9
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -830.320580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.320580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.123351 (E_RNA)
where:
Base-Base interactions energy: -518.041
where: short stacking energy: -211.566
Base-Backbone interact. energy: -0.059
local terms energy: -319.023536
where:
bonds (distance) C4'-P energy: -62.456
bonds (distance) P-C4' energy: -76.823
flat angles C4'-P-C4' energy: -68.651
flat angles P-C4'-P energy: -40.184
tors. eta vs tors. theta energy: -70.909
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: 9, replica: 5
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -796.498241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.498241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.846661 (E_RNA)
where:
Base-Base interactions energy: -515.055
where: short stacking energy: -217.559
Base-Backbone interact. energy: 0.746
local terms energy: -286.537865
where:
bonds (distance) C4'-P energy: -63.356
bonds (distance) P-C4' energy: -60.613
flat angles C4'-P-C4' energy: -67.823
flat angles P-C4'-P energy: -43.149
tors. eta vs tors. theta energy: -51.597
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -711.861962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.861962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.866866 (E_RNA)
where:
Base-Base interactions energy: -449.024
where: short stacking energy: -173.427
Base-Backbone interact. energy: -0.648
local terms energy: -267.195366
where:
bonds (distance) C4'-P energy: -65.911
bonds (distance) P-C4' energy: -56.170
flat angles C4'-P-C4' energy: -68.040
flat angles P-C4'-P energy: -32.716
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1323.253759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.089575 (E_RNA)
where:
Base-Base interactions energy: -911.379
where: short stacking energy: -377.240
Base-Backbone interact. energy: 0.077
local terms energy: -415.787294
where:
bonds (distance) C4'-P energy: -70.273
bonds (distance) P-C4' energy: -70.026
flat angles C4'-P-C4' energy: -85.459
flat angles P-C4'-P energy: -60.225
tors. eta vs tors. theta energy: -129.803
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1273.713736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.713736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.192245 (E_RNA)
where:
Base-Base interactions energy: -836.915
where: short stacking energy: -364.445
Base-Backbone interact. energy: -0.261
local terms energy: -440.016347
where:
bonds (distance) C4'-P energy: -86.247
bonds (distance) P-C4' energy: -83.028
flat angles C4'-P-C4' energy: -92.265
flat angles P-C4'-P energy: -57.400
tors. eta vs tors. theta energy: -121.077
Dist. restrs. and SS energy: 3.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1180.681604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.681604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.241754 (E_RNA)
where:
Base-Base interactions energy: -800.168
where: short stacking energy: -300.621
Base-Backbone interact. energy: 3.708
local terms energy: -390.781618
where:
bonds (distance) C4'-P energy: -73.987
bonds (distance) P-C4' energy: -68.595
flat angles C4'-P-C4' energy: -84.962
flat angles P-C4'-P energy: -59.400
tors. eta vs tors. theta energy: -103.837
Dist. restrs. and SS energy: 6.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1110.759408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.759408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.189736 (E_RNA)
where:
Base-Base interactions energy: -742.893
where: short stacking energy: -286.653
Base-Backbone interact. energy: -1.235
local terms energy: -371.061206
where:
bonds (distance) C4'-P energy: -79.278
bonds (distance) P-C4' energy: -64.384
flat angles C4'-P-C4' energy: -83.873
flat angles P-C4'-P energy: -54.158
tors. eta vs tors. theta energy: -89.368
Dist. restrs. and SS energy: 4.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1092.507611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.507611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.956252 (E_RNA)
where:
Base-Base interactions energy: -742.798
where: short stacking energy: -258.740
Base-Backbone interact. energy: -1.432
local terms energy: -352.725937
where:
bonds (distance) C4'-P energy: -73.113
bonds (distance) P-C4' energy: -69.804
flat angles C4'-P-C4' energy: -73.037
flat angles P-C4'-P energy: -50.773
tors. eta vs tors. theta energy: -85.998
Dist. restrs. and SS energy: 4.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -957.704979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.704979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.914671 (E_RNA)
where:
Base-Base interactions energy: -630.238
where: short stacking energy: -243.320
Base-Backbone interact. energy: -0.930
local terms energy: -330.746804
where:
bonds (distance) C4'-P energy: -60.566
bonds (distance) P-C4' energy: -72.277
flat angles C4'-P-C4' energy: -71.346
flat angles P-C4'-P energy: -47.054
tors. eta vs tors. theta energy: -79.504
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -883.917021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.917021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.475106 (E_RNA)
where:
Base-Base interactions energy: -575.395
where: short stacking energy: -223.361
Base-Backbone interact. energy: -1.165
local terms energy: -312.915776
where:
bonds (distance) C4'-P energy: -68.786
bonds (distance) P-C4' energy: -73.605
flat angles C4'-P-C4' energy: -59.838
flat angles P-C4'-P energy: -41.056
tors. eta vs tors. theta energy: -69.631
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: 8, replica: 9
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -852.704127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.704127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.615731 (E_RNA)
where:
Base-Base interactions energy: -543.222
where: short stacking energy: -225.089
Base-Backbone interact. energy: -1.571
local terms energy: -308.823207
where:
bonds (distance) C4'-P energy: -66.369
bonds (distance) P-C4' energy: -64.792
flat angles C4'-P-C4' energy: -66.635
flat angles P-C4'-P energy: -50.739
tors. eta vs tors. theta energy: -60.288
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -811.174042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.174042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.858172 (E_RNA)
where:
Base-Base interactions energy: -512.120
where: short stacking energy: -208.377
Base-Backbone interact. energy: 2.529
local terms energy: -306.267841
where:
bonds (distance) C4'-P energy: -49.691
bonds (distance) P-C4' energy: -77.586
flat angles C4'-P-C4' energy: -71.904
flat angles P-C4'-P energy: -41.801
tors. eta vs tors. theta energy: -65.286
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -747.900682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.900682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.722221 (E_RNA)
where:
Base-Base interactions energy: -475.488
where: short stacking energy: -200.691
Base-Backbone interact. energy: 0.495
local terms energy: -285.728620
where:
bonds (distance) C4'-P energy: -67.013
bonds (distance) P-C4' energy: -61.259
flat angles C4'-P-C4' energy: -63.782
flat angles P-C4'-P energy: -31.635
tors. eta vs tors. theta energy: -62.040
Dist. restrs. and SS energy: 12.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1317.669060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.669060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.529144 (E_RNA)
where:
Base-Base interactions energy: -871.448
where: short stacking energy: -376.518
Base-Backbone interact. energy: -0.770
local terms energy: -450.310712
where:
bonds (distance) C4'-P energy: -83.976
bonds (distance) P-C4' energy: -82.988
flat angles C4'-P-C4' energy: -97.573
flat angles P-C4'-P energy: -58.464
tors. eta vs tors. theta energy: -127.310
Dist. restrs. and SS energy: 4.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1273.912506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.912506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.001503 (E_RNA)
where:
Base-Base interactions energy: -866.000
where: short stacking energy: -366.330
Base-Backbone interact. energy: 0.543
local terms energy: -412.544259
where:
bonds (distance) C4'-P energy: -76.627
bonds (distance) P-C4' energy: -74.978
flat angles C4'-P-C4' energy: -81.850
flat angles P-C4'-P energy: -57.867
tors. eta vs tors. theta energy: -121.223
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1224.431037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.431037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.312968 (E_RNA)
where:
Base-Base interactions energy: -839.329
where: short stacking energy: -304.838
Base-Backbone interact. energy: -2.835
local terms energy: -386.148782
where:
bonds (distance) C4'-P energy: -72.379
bonds (distance) P-C4' energy: -79.939
flat angles C4'-P-C4' energy: -85.055
flat angles P-C4'-P energy: -50.220
tors. eta vs tors. theta energy: -98.555
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: 4, replica: 7
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1054.342751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.342751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.563291 (E_RNA)
where:
Base-Base interactions energy: -686.628
where: short stacking energy: -273.128
Base-Backbone interact. energy: 3.514
local terms energy: -377.450001
where:
bonds (distance) C4'-P energy: -77.487
bonds (distance) P-C4' energy: -77.869
flat angles C4'-P-C4' energy: -76.561
flat angles P-C4'-P energy: -58.255
tors. eta vs tors. theta energy: -87.277
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: 5, replica: 8
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1069.561985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.561985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.427347 (E_RNA)
where:
Base-Base interactions energy: -708.875
where: short stacking energy: -282.398
Base-Backbone interact. energy: -0.915
local terms energy: -363.638187
where:
bonds (distance) C4'-P energy: -77.233
bonds (distance) P-C4' energy: -70.661
flat angles C4'-P-C4' energy: -76.803
flat angles P-C4'-P energy: -48.974
tors. eta vs tors. theta energy: -89.967
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -996.045288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.045288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.756672 (E_RNA)
where:
Base-Base interactions energy: -663.495
where: short stacking energy: -259.476
Base-Backbone interact. energy: 2.018
local terms energy: -340.279346
where:
bonds (distance) C4'-P energy: -68.102
bonds (distance) P-C4' energy: -76.465
flat angles C4'-P-C4' energy: -79.367
flat angles P-C4'-P energy: -34.607
tors. eta vs tors. theta energy: -81.739
Dist. restrs. and SS energy: 5.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -874.812234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.812234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.971011 (E_RNA)
where:
Base-Base interactions energy: -566.870
where: short stacking energy: -216.305
Base-Backbone interact. energy: -2.020
local terms energy: -312.080631
where:
bonds (distance) C4'-P energy: -68.918
bonds (distance) P-C4' energy: -68.692
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -44.548
tors. eta vs tors. theta energy: -60.891
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: 8, replica: 5
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -860.325209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.325209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.022245 (E_RNA)
where:
Base-Base interactions energy: -543.480
where: short stacking energy: -220.390
Base-Backbone interact. energy: -2.093
local terms energy: -321.449781
where:
bonds (distance) C4'-P energy: -75.479
bonds (distance) P-C4' energy: -68.850
flat angles C4'-P-C4' energy: -62.914
flat angles P-C4'-P energy: -42.213
tors. eta vs tors. theta energy: -71.994
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: 9, replica: 9
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -770.878678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.878678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.978669 (E_RNA)
where:
Base-Base interactions energy: -507.687
where: short stacking energy: -217.320
Base-Backbone interact. energy: -1.091
local terms energy: -265.200539
where:
bonds (distance) C4'-P energy: -45.524
bonds (distance) P-C4' energy: -71.722
flat angles C4'-P-C4' energy: -59.414
flat angles P-C4'-P energy: -36.155
tors. eta vs tors. theta energy: -52.386
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: 10, replica: 10
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -714.360983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.360983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.255144 (E_RNA)
where:
Base-Base interactions energy: -452.485
where: short stacking energy: -183.594
Base-Backbone interact. energy: 1.135
local terms energy: -268.904867
where:
bonds (distance) C4'-P energy: -64.821
bonds (distance) P-C4' energy: -68.553
flat angles C4'-P-C4' energy: -58.167
flat angles P-C4'-P energy: -33.472
tors. eta vs tors. theta energy: -43.892
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: 1, replica: 6
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1337.253066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.253066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.598416 (E_RNA)
where:
Base-Base interactions energy: -907.085
where: short stacking energy: -391.230
Base-Backbone interact. energy: -1.319
local terms energy: -434.193973
where:
bonds (distance) C4'-P energy: -74.565
bonds (distance) P-C4' energy: -77.557
flat angles C4'-P-C4' energy: -88.043
flat angles P-C4'-P energy: -60.291
tors. eta vs tors. theta energy: -133.736
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: 2, replica: 4
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1262.582845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.582845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.925892 (E_RNA)
where:
Base-Base interactions energy: -855.872
where: short stacking energy: -368.169
Base-Backbone interact. energy: -0.314
local terms energy: -411.739406
where:
bonds (distance) C4'-P energy: -75.919
bonds (distance) P-C4' energy: -87.464
flat angles C4'-P-C4' energy: -77.885
flat angles P-C4'-P energy: -53.793
tors. eta vs tors. theta energy: -116.678
Dist. restrs. and SS energy: 5.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1248.014247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.014247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.215368 (E_RNA)
where:
Base-Base interactions energy: -860.939
where: short stacking energy: -336.395
Base-Backbone interact. energy: -1.900
local terms energy: -390.376329
where:
bonds (distance) C4'-P energy: -80.649
bonds (distance) P-C4' energy: -78.149
flat angles C4'-P-C4' energy: -68.087
flat angles P-C4'-P energy: -56.810
tors. eta vs tors. theta energy: -106.682
Dist. restrs. and SS energy: 5.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1092.978619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.978619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.057050 (E_RNA)
where:
Base-Base interactions energy: -737.551
where: short stacking energy: -281.497
Base-Backbone interact. energy: -2.007
local terms energy: -357.499274
where:
bonds (distance) C4'-P energy: -69.756
bonds (distance) P-C4' energy: -78.424
flat angles C4'-P-C4' energy: -78.893
flat angles P-C4'-P energy: -41.877
tors. eta vs tors. theta energy: -88.550
Dist. restrs. and SS energy: 4.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -1104.677544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.677544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.873795 (E_RNA)
where:
Base-Base interactions energy: -729.365
where: short stacking energy: -277.505
Base-Backbone interact. energy: -2.129
local terms energy: -376.380277
where:
bonds (distance) C4'-P energy: -75.234
bonds (distance) P-C4' energy: -71.816
flat angles C4'-P-C4' energy: -84.111
flat angles P-C4'-P energy: -57.994
tors. eta vs tors. theta energy: -87.225
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -965.797814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.797814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.512512 (E_RNA)
where:
Base-Base interactions energy: -616.730
where: short stacking energy: -248.378
Base-Backbone interact. energy: -1.782
local terms energy: -351.000183
where:
bonds (distance) C4'-P energy: -73.370
bonds (distance) P-C4' energy: -70.861
flat angles C4'-P-C4' energy: -76.005
flat angles P-C4'-P energy: -56.029
tors. eta vs tors. theta energy: -74.735
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -906.545115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.545115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.397382 (E_RNA)
where:
Base-Base interactions energy: -587.935
where: short stacking energy: -251.364
Base-Backbone interact. energy: -1.045
local terms energy: -322.417320
where:
bonds (distance) C4'-P energy: -71.089
bonds (distance) P-C4' energy: -63.928
flat angles C4'-P-C4' energy: -82.527
flat angles P-C4'-P energy: -35.659
tors. eta vs tors. theta energy: -69.215
Dist. restrs. and SS energy: 4.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -813.836544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.836544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.775523 (E_RNA)
where:
Base-Base interactions energy: -517.326
where: short stacking energy: -219.816
Base-Backbone interact. energy: 0.676
local terms energy: -303.125592
where:
bonds (distance) C4'-P energy: -68.194
bonds (distance) P-C4' energy: -63.441
flat angles C4'-P-C4' energy: -55.885
flat angles P-C4'-P energy: -50.232
tors. eta vs tors. theta energy: -65.375
Dist. restrs. and SS energy: 5.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -732.221464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.221464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.723621 (E_RNA)
where:
Base-Base interactions energy: -435.519
where: short stacking energy: -180.659
Base-Backbone interact. energy: -1.996
local terms energy: -305.208659
where:
bonds (distance) C4'-P energy: -60.803
bonds (distance) P-C4' energy: -86.586
flat angles C4'-P-C4' energy: -59.757
flat angles P-C4'-P energy: -43.646
tors. eta vs tors. theta energy: -54.416
Dist. restrs. and SS energy: 10.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -735.451823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.451823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.830410 (E_RNA)
where:
Base-Base interactions energy: -484.466
where: short stacking energy: -173.469
Base-Backbone interact. energy: 5.937
local terms energy: -260.301127
where:
bonds (distance) C4'-P energy: -72.338
bonds (distance) P-C4' energy: -53.787
flat angles C4'-P-C4' energy: -71.289
flat angles P-C4'-P energy: -26.343
tors. eta vs tors. theta energy: -36.543
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1342.691292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.691292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.171851 (E_RNA)
where:
Base-Base interactions energy: -910.131
where: short stacking energy: -374.444
Base-Backbone interact. energy: 0.054
local terms energy: -436.095409
where:
bonds (distance) C4'-P energy: -72.936
bonds (distance) P-C4' energy: -83.570
flat angles C4'-P-C4' energy: -89.598
flat angles P-C4'-P energy: -56.138
tors. eta vs tors. theta energy: -133.853
Dist. restrs. and SS energy: 3.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1269.913920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.913920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.081629 (E_RNA)
where:
Base-Base interactions energy: -850.613
where: short stacking energy: -363.280
Base-Backbone interact. energy: 1.722
local terms energy: -426.190261
where:
bonds (distance) C4'-P energy: -68.108
bonds (distance) P-C4' energy: -84.218
flat angles C4'-P-C4' energy: -86.339
flat angles P-C4'-P energy: -64.473
tors. eta vs tors. theta energy: -123.052
Dist. restrs. and SS energy: 5.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1215.087613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.087613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.095347 (E_RNA)
where:
Base-Base interactions energy: -824.703
where: short stacking energy: -299.005
Base-Backbone interact. energy: -2.317
local terms energy: -394.075121
where:
bonds (distance) C4'-P energy: -74.333
bonds (distance) P-C4' energy: -77.816
flat angles C4'-P-C4' energy: -88.719
flat angles P-C4'-P energy: -49.813
tors. eta vs tors. theta energy: -103.394
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: 4, replica: 8
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1109.939049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.939049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.067458 (E_RNA)
where:
Base-Base interactions energy: -751.627
where: short stacking energy: -299.628
Base-Backbone interact. energy: -2.746
local terms energy: -360.693991
where:
bonds (distance) C4'-P energy: -75.633
bonds (distance) P-C4' energy: -69.761
flat angles C4'-P-C4' energy: -83.929
flat angles P-C4'-P energy: -38.220
tors. eta vs tors. theta energy: -93.151
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: 5, replica: 7
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1060.857267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.857267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.893753 (E_RNA)
where:
Base-Base interactions energy: -707.214
where: short stacking energy: -272.856
Base-Backbone interact. energy: -3.133
local terms energy: -354.547559
where:
bonds (distance) C4'-P energy: -60.921
bonds (distance) P-C4' energy: -67.038
flat angles C4'-P-C4' energy: -89.068
flat angles P-C4'-P energy: -54.640
tors. eta vs tors. theta energy: -82.880
Dist. restrs. and SS energy: 4.036 (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: 5
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -935.303731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.303731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.582053 (E_RNA)
where:
Base-Base interactions energy: -588.573
where: short stacking energy: -240.126
Base-Backbone interact. energy: -1.519
local terms energy: -351.490492
where:
bonds (distance) C4'-P energy: -60.380
bonds (distance) P-C4' energy: -73.800
flat angles C4'-P-C4' energy: -86.243
flat angles P-C4'-P energy: -59.560
tors. eta vs tors. theta energy: -71.507
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: 7, replica: 2
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -938.376395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.376395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.754392 (E_RNA)
where:
Base-Base interactions energy: -602.280
where: short stacking energy: -233.384
Base-Backbone interact. energy: -0.760
local terms energy: -340.714533
where:
bonds (distance) C4'-P energy: -65.949
bonds (distance) P-C4' energy: -76.105
flat angles C4'-P-C4' energy: -74.159
flat angles P-C4'-P energy: -42.793
tors. eta vs tors. theta energy: -81.709
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: 8, replica: 1
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -836.200880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.200880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.883176 (E_RNA)
where:
Base-Base interactions energy: -531.725
where: short stacking energy: -231.084
Base-Backbone interact. energy: -0.334
local terms energy: -308.823856
where:
bonds (distance) C4'-P energy: -71.709
bonds (distance) P-C4' energy: -58.156
flat angles C4'-P-C4' energy: -78.569
flat angles P-C4'-P energy: -35.992
tors. eta vs tors. theta energy: -64.398
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: 9, replica: 10
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -764.476250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.476250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.978854 (E_RNA)
where:
Base-Base interactions energy: -478.002
where: short stacking energy: -193.301
Base-Backbone interact. energy: -1.190
local terms energy: -291.786784
where:
bonds (distance) C4'-P energy: -70.680
bonds (distance) P-C4' energy: -63.040
flat angles C4'-P-C4' energy: -74.208
flat angles P-C4'-P energy: -31.395
tors. eta vs tors. theta energy: -52.465
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: 10, replica: 9
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -728.641864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.641864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.740011 (E_RNA)
where:
Base-Base interactions energy: -443.164
where: short stacking energy: -186.918
Base-Backbone interact. energy: -0.752
local terms energy: -291.824024
where:
bonds (distance) C4'-P energy: -66.747
bonds (distance) P-C4' energy: -63.201
flat angles C4'-P-C4' energy: -72.871
flat angles P-C4'-P energy: -35.659
tors. eta vs tors. theta energy: -53.345
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: 1, replica: 6
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1342.180780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.180780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.086987 (E_RNA)
where:
Base-Base interactions energy: -902.657
where: short stacking energy: -396.067
Base-Backbone interact. energy: -1.566
local terms energy: -441.863913
where:
bonds (distance) C4'-P energy: -66.609
bonds (distance) P-C4' energy: -87.210
flat angles C4'-P-C4' energy: -84.924
flat angles P-C4'-P energy: -67.415
tors. eta vs tors. theta energy: -135.707
Dist. restrs. and SS energy: 3.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1265.273429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.273429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.999762 (E_RNA)
where:
Base-Base interactions energy: -877.680
where: short stacking energy: -363.948
Base-Backbone interact. energy: 0.412
local terms energy: -392.731491
where:
bonds (distance) C4'-P energy: -69.029
bonds (distance) P-C4' energy: -64.152
flat angles C4'-P-C4' energy: -80.431
flat angles P-C4'-P energy: -56.553
tors. eta vs tors. theta energy: -122.567
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: 3, replica: 3
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1207.333262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.333262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.503853 (E_RNA)
where:
Base-Base interactions energy: -811.954
where: short stacking energy: -325.794
Base-Backbone interact. energy: -3.320
local terms energy: -396.229673
where:
bonds (distance) C4'-P energy: -76.011
bonds (distance) P-C4' energy: -74.034
flat angles C4'-P-C4' energy: -78.234
flat angles P-C4'-P energy: -57.196
tors. eta vs tors. theta energy: -110.756
Dist. restrs. and SS energy: 4.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1083.076320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.076320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.901866 (E_RNA)
where:
Base-Base interactions energy: -708.269
where: short stacking energy: -283.336
Base-Backbone interact. energy: -0.981
local terms energy: -378.651633
where:
bonds (distance) C4'-P energy: -74.129
bonds (distance) P-C4' energy: -70.372
flat angles C4'-P-C4' energy: -86.855
flat angles P-C4'-P energy: -54.117
tors. eta vs tors. theta energy: -93.178
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: 5, replica: 7
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1049.221360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.221360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.465503 (E_RNA)
where:
Base-Base interactions energy: -698.922
where: short stacking energy: -287.651
Base-Backbone interact. energy: -0.830
local terms energy: -353.713508
where:
bonds (distance) C4'-P energy: -67.602
bonds (distance) P-C4' energy: -60.748
flat angles C4'-P-C4' energy: -84.960
flat angles P-C4'-P energy: -45.687
tors. eta vs tors. theta energy: -94.717
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: 5
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -979.045080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.045080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.921195 (E_RNA)
where:
Base-Base interactions energy: -631.255
where: short stacking energy: -249.055
Base-Backbone interact. energy: -2.640
local terms energy: -350.026119
where:
bonds (distance) C4'-P energy: -65.682
bonds (distance) P-C4' energy: -73.615
flat angles C4'-P-C4' energy: -79.488
flat angles P-C4'-P energy: -49.893
tors. eta vs tors. theta energy: -81.348
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -930.107210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.107210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.872215 (E_RNA)
where:
Base-Base interactions energy: -604.237
where: short stacking energy: -241.969
Base-Backbone interact. energy: -1.034
local terms energy: -330.601368
where:
bonds (distance) C4'-P energy: -68.640
bonds (distance) P-C4' energy: -59.304
flat angles C4'-P-C4' energy: -72.336
flat angles P-C4'-P energy: -50.310
tors. eta vs tors. theta energy: -80.010
Dist. restrs. and SS energy: 5.765 (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: 1
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -834.428728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.221719 (E_RNA)
where:
Base-Base interactions energy: -530.414
where: short stacking energy: -230.016
Base-Backbone interact. energy: -1.562
local terms energy: -308.246049
where:
bonds (distance) C4'-P energy: -55.155
bonds (distance) P-C4' energy: -85.500
flat angles C4'-P-C4' energy: -64.094
flat angles P-C4'-P energy: -47.822
tors. eta vs tors. theta energy: -55.676
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: 9, replica: 10
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -736.637413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.637413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.045299 (E_RNA)
where:
Base-Base interactions energy: -457.226
where: short stacking energy: -178.500
Base-Backbone interact. energy: 0.089
local terms energy: -286.908225
where:
bonds (distance) C4'-P energy: -58.167
bonds (distance) P-C4' energy: -76.128
flat angles C4'-P-C4' energy: -62.376
flat angles P-C4'-P energy: -40.606
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 7.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -731.625833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.625833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.201419 (E_RNA)
where:
Base-Base interactions energy: -474.536
where: short stacking energy: -195.162
Base-Backbone interact. energy: 1.291
local terms energy: -263.956794
where:
bonds (distance) C4'-P energy: -58.823
bonds (distance) P-C4' energy: -60.919
flat angles C4'-P-C4' energy: -63.189
flat angles P-C4'-P energy: -34.276
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 5.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1324.129673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.129673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.541244 (E_RNA)
where:
Base-Base interactions energy: -893.026
where: short stacking energy: -376.186
Base-Backbone interact. energy: 0.530
local terms energy: -435.045429
where:
bonds (distance) C4'-P energy: -83.495
bonds (distance) P-C4' energy: -76.064
flat angles C4'-P-C4' energy: -81.394
flat angles P-C4'-P energy: -65.826
tors. eta vs tors. theta energy: -128.266
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: 2, replica: 4
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1281.310639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.310639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.371646 (E_RNA)
where:
Base-Base interactions energy: -873.922
where: short stacking energy: -356.440
Base-Backbone interact. energy: -1.105
local terms energy: -411.344596
where:
bonds (distance) C4'-P energy: -74.374
bonds (distance) P-C4' energy: -77.097
flat angles C4'-P-C4' energy: -79.081
flat angles P-C4'-P energy: -59.748
tors. eta vs tors. theta energy: -121.045
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: 3, replica: 3
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1258.841421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.841421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.223550 (E_RNA)
where:
Base-Base interactions energy: -863.721
where: short stacking energy: -319.779
Base-Backbone interact. energy: -1.756
local terms energy: -397.746270
where:
bonds (distance) C4'-P energy: -70.977
bonds (distance) P-C4' energy: -78.021
flat angles C4'-P-C4' energy: -88.848
flat angles P-C4'-P energy: -53.775
tors. eta vs tors. theta energy: -106.125
Dist. restrs. and SS energy: 4.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1119.106279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.106279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.164351 (E_RNA)
where:
Base-Base interactions energy: -752.726
where: short stacking energy: -304.888
Base-Backbone interact. energy: -1.572
local terms energy: -369.865791
where:
bonds (distance) C4'-P energy: -59.088
bonds (distance) P-C4' energy: -74.944
flat angles C4'-P-C4' energy: -81.860
flat angles P-C4'-P energy: -50.579
tors. eta vs tors. theta energy: -103.394
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: 5, replica: 7
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1083.740338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.740338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.502895 (E_RNA)
where:
Base-Base interactions energy: -740.411
where: short stacking energy: -283.473
Base-Backbone interact. energy: -0.540
local terms energy: -347.551383
where:
bonds (distance) C4'-P energy: -75.428
bonds (distance) P-C4' energy: -76.898
flat angles C4'-P-C4' energy: -69.385
flat angles P-C4'-P energy: -35.363
tors. eta vs tors. theta energy: -90.478
Dist. restrs. and SS energy: 4.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -977.781927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.781927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.494177 (E_RNA)
where:
Base-Base interactions energy: -644.363
where: short stacking energy: -257.146
Base-Backbone interact. energy: -0.812
local terms energy: -337.318684
where:
bonds (distance) C4'-P energy: -74.845
bonds (distance) P-C4' energy: -79.569
flat angles C4'-P-C4' energy: -67.235
flat angles P-C4'-P energy: -40.829
tors. eta vs tors. theta energy: -74.840
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: 7, replica: 5
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -910.162080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.162080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.816365 (E_RNA)
where:
Base-Base interactions energy: -593.132
where: short stacking energy: -233.106
Base-Backbone interact. energy: 2.484
local terms energy: -324.168183
where:
bonds (distance) C4'-P energy: -72.173
bonds (distance) P-C4' energy: -68.256
flat angles C4'-P-C4' energy: -80.973
flat angles P-C4'-P energy: -36.556
tors. eta vs tors. theta energy: -66.210
Dist. restrs. and SS energy: 4.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -793.127320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.127320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.514070 (E_RNA)
where:
Base-Base interactions energy: -502.937
where: short stacking energy: -207.214
Base-Backbone interact. energy: 0.740
local terms energy: -297.317111
where:
bonds (distance) C4'-P energy: -77.073
bonds (distance) P-C4' energy: -62.492
flat angles C4'-P-C4' energy: -62.645
flat angles P-C4'-P energy: -41.683
tors. eta vs tors. theta energy: -53.424
Dist. restrs. and SS energy: 6.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -805.427746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.427746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.180083 (E_RNA)
where:
Base-Base interactions energy: -520.922
where: short stacking energy: -225.259
Base-Backbone interact. energy: -1.344
local terms energy: -289.913743
where:
bonds (distance) C4'-P energy: -78.319
bonds (distance) P-C4' energy: -59.751
flat angles C4'-P-C4' energy: -58.292
flat angles P-C4'-P energy: -39.708
tors. eta vs tors. theta energy: -53.844
Dist. restrs. and SS energy: 6.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -738.136047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.136047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.245029 (E_RNA)
where:
Base-Base interactions energy: -503.410
where: short stacking energy: -184.212
Base-Backbone interact. energy: -1.818
local terms energy: -239.017316
where:
bonds (distance) C4'-P energy: -53.416
bonds (distance) P-C4' energy: -50.974
flat angles C4'-P-C4' energy: -49.796
flat angles P-C4'-P energy: -47.537
tors. eta vs tors. theta energy: -37.294
Dist. restrs. and SS energy: 6.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1334.365058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.365058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.627999 (E_RNA)
where:
Base-Base interactions energy: -896.372
where: short stacking energy: -395.553
Base-Backbone interact. energy: -1.132
local terms energy: -441.124688
where:
bonds (distance) C4'-P energy: -70.486
bonds (distance) P-C4' energy: -80.999
flat angles C4'-P-C4' energy: -89.701
flat angles P-C4'-P energy: -62.975
tors. eta vs tors. theta energy: -136.963
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: 2, replica: 4
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1281.071446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.071446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.954724 (E_RNA)
where:
Base-Base interactions energy: -875.439
where: short stacking energy: -360.200
Base-Backbone interact. energy: -1.172
local terms energy: -408.344018
where:
bonds (distance) C4'-P energy: -76.211
bonds (distance) P-C4' energy: -78.465
flat angles C4'-P-C4' energy: -81.194
flat angles P-C4'-P energy: -50.781
tors. eta vs tors. theta energy: -121.694
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1234.192209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.192209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.228746 (E_RNA)
where:
Base-Base interactions energy: -848.393
where: short stacking energy: -326.915
Base-Backbone interact. energy: 1.099
local terms energy: -390.935137
where:
bonds (distance) C4'-P energy: -71.489
bonds (distance) P-C4' energy: -84.335
flat angles C4'-P-C4' energy: -85.355
flat angles P-C4'-P energy: -38.694
tors. eta vs tors. theta energy: -111.062
Dist. restrs. and SS energy: 4.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1065.905544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.905544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.514539 (E_RNA)
where:
Base-Base interactions energy: -729.968
where: short stacking energy: -288.980
Base-Backbone interact. energy: -0.427
local terms energy: -339.119817
where:
bonds (distance) C4'-P energy: -69.323
bonds (distance) P-C4' energy: -69.845
flat angles C4'-P-C4' energy: -65.459
flat angles P-C4'-P energy: -41.792
tors. eta vs tors. theta energy: -92.701
Dist. restrs. and SS energy: 3.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1101.260244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.260244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.319484 (E_RNA)
where:
Base-Base interactions energy: -755.717
where: short stacking energy: -284.033
Base-Backbone interact. energy: 0.253
local terms energy: -349.854659
where:
bonds (distance) C4'-P energy: -71.154
bonds (distance) P-C4' energy: -77.488
flat angles C4'-P-C4' energy: -70.400
flat angles P-C4'-P energy: -50.609
tors. eta vs tors. theta energy: -80.203
Dist. restrs. and SS energy: 4.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -965.902307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.902307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.927773 (E_RNA)
where:
Base-Base interactions energy: -653.609
where: short stacking energy: -275.941
Base-Backbone interact. energy: 0.925
local terms energy: -319.244315
where:
bonds (distance) C4'-P energy: -68.957
bonds (distance) P-C4' energy: -66.854
flat angles C4'-P-C4' energy: -58.897
flat angles P-C4'-P energy: -50.015
tors. eta vs tors. theta energy: -74.521
Dist. restrs. and SS energy: 6.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -913.818785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.846856 (E_RNA)
where:
Base-Base interactions energy: -595.317
where: short stacking energy: -238.452
Base-Backbone interact. energy: 2.430
local terms energy: -324.959803
where:
bonds (distance) C4'-P energy: -60.332
bonds (distance) P-C4' energy: -72.675
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -47.121
tors. eta vs tors. theta energy: -74.240
Dist. restrs. and SS energy: 4.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -806.406321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.406321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.852975 (E_RNA)
where:
Base-Base interactions energy: -524.116
where: short stacking energy: -208.461
Base-Backbone interact. energy: -0.966
local terms energy: -286.770935
where:
bonds (distance) C4'-P energy: -58.158
bonds (distance) P-C4' energy: -62.909
flat angles C4'-P-C4' energy: -64.019
flat angles P-C4'-P energy: -37.642
tors. eta vs tors. theta energy: -64.042
Dist. restrs. and SS energy: 5.447 (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: 9
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -809.345588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.345588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.798463 (E_RNA)
where:
Base-Base interactions energy: -525.001
where: short stacking energy: -200.927
Base-Backbone interact. energy: 5.038
local terms energy: -293.835520
where:
bonds (distance) C4'-P energy: -59.573
bonds (distance) P-C4' energy: -81.244
flat angles C4'-P-C4' energy: -62.329
flat angles P-C4'-P energy: -38.424
tors. eta vs tors. theta energy: -52.267
Dist. restrs. and SS energy: 4.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -708.572947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.572947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.680899 (E_RNA)
where:
Base-Base interactions energy: -457.953
where: short stacking energy: -177.196
Base-Backbone interact. energy: 0.690
local terms energy: -265.417501
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -66.552
flat angles C4'-P-C4' energy: -57.628
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -40.188
Dist. restrs. and SS energy: 14.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1330.646422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.646422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.329306 (E_RNA)
where:
Base-Base interactions energy: -891.449
where: short stacking energy: -393.299
Base-Backbone interact. energy: -1.609
local terms energy: -442.271013
where:
bonds (distance) C4'-P energy: -66.529
bonds (distance) P-C4' energy: -78.549
flat angles C4'-P-C4' energy: -92.199
flat angles P-C4'-P energy: -68.285
tors. eta vs tors. theta energy: -136.709
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: 2, replica: 4
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1297.805152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.805152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.377564 (E_RNA)
where:
Base-Base interactions energy: -901.602
where: short stacking energy: -343.202
Base-Backbone interact. energy: 1.164
local terms energy: -401.939938
where:
bonds (distance) C4'-P energy: -75.989
bonds (distance) P-C4' energy: -75.519
flat angles C4'-P-C4' energy: -82.951
flat angles P-C4'-P energy: -51.849
tors. eta vs tors. theta energy: -115.633
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: 3, replica: 3
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1236.298004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.298004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.448551 (E_RNA)
where:
Base-Base interactions energy: -844.823
where: short stacking energy: -312.989
Base-Backbone interact. energy: 0.817
local terms energy: -396.442444
where:
bonds (distance) C4'-P energy: -83.374
bonds (distance) P-C4' energy: -68.280
flat angles C4'-P-C4' energy: -86.418
flat angles P-C4'-P energy: -49.482
tors. eta vs tors. theta energy: -108.890
Dist. restrs. and SS energy: 4.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1121.740052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.740052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.743933 (E_RNA)
where:
Base-Base interactions energy: -757.762
where: short stacking energy: -325.357
Base-Backbone interact. energy: -2.959
local terms energy: -365.023153
where:
bonds (distance) C4'-P energy: -60.345
bonds (distance) P-C4' energy: -75.979
flat angles C4'-P-C4' energy: -78.622
flat angles P-C4'-P energy: -50.372
tors. eta vs tors. theta energy: -99.705
Dist. restrs. and SS energy: 4.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -1052.232954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.232954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.561952 (E_RNA)
where:
Base-Base interactions energy: -683.125
where: short stacking energy: -281.181
Base-Backbone interact. energy: -3.808
local terms energy: -370.628871
where:
bonds (distance) C4'-P energy: -64.029
bonds (distance) P-C4' energy: -64.058
flat angles C4'-P-C4' energy: -88.658
flat angles P-C4'-P energy: -62.534
tors. eta vs tors. theta energy: -91.350
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: 6, replica: 2
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -935.121456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.121456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.720115 (E_RNA)
where:
Base-Base interactions energy: -628.404
where: short stacking energy: -253.460
Base-Backbone interact. energy: 1.940
local terms energy: -312.256473
where:
bonds (distance) C4'-P energy: -54.885
bonds (distance) P-C4' energy: -74.433
flat angles C4'-P-C4' energy: -69.036
flat angles P-C4'-P energy: -54.755
tors. eta vs tors. theta energy: -59.146
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -864.021806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.021806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.818428 (E_RNA)
where:
Base-Base interactions energy: -556.218
where: short stacking energy: -235.532
Base-Backbone interact. energy: 2.564
local terms energy: -314.164818
where:
bonds (distance) C4'-P energy: -78.126
bonds (distance) P-C4' energy: -67.405
flat angles C4'-P-C4' energy: -63.955
flat angles P-C4'-P energy: -30.525
tors. eta vs tors. theta energy: -74.154
Dist. restrs. and SS energy: 3.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -764.998992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.998992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.573141 (E_RNA)
where:
Base-Base interactions energy: -475.093
where: short stacking energy: -198.288
Base-Backbone interact. energy: 0.358
local terms energy: -304.837701
where:
bonds (distance) C4'-P energy: -72.240
bonds (distance) P-C4' energy: -67.189
flat angles C4'-P-C4' energy: -71.558
flat angles P-C4'-P energy: -33.589
tors. eta vs tors. theta energy: -60.262
Dist. restrs. and SS energy: 14.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -775.670956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.670956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.760417 (E_RNA)
where:
Base-Base interactions energy: -476.380
where: short stacking energy: -177.788
Base-Backbone interact. energy: -2.174
local terms energy: -301.205625
where:
bonds (distance) C4'-P energy: -64.606
bonds (distance) P-C4' energy: -65.407
flat angles C4'-P-C4' energy: -74.477
flat angles P-C4'-P energy: -48.614
tors. eta vs tors. theta energy: -48.101
Dist. restrs. and SS energy: 4.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -756.467207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.467207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.521433 (E_RNA)
where:
Base-Base interactions energy: -466.576
where: short stacking energy: -178.092
Base-Backbone interact. energy: -2.425
local terms energy: -295.520644
where:
bonds (distance) C4'-P energy: -68.962
bonds (distance) P-C4' energy: -59.996
flat angles C4'-P-C4' energy: -74.377
flat angles P-C4'-P energy: -36.968
tors. eta vs tors. theta energy: -55.218
Dist. restrs. and SS energy: 8.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1339.520194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.520194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.993106 (E_RNA)
where:
Base-Base interactions energy: -905.493
where: short stacking energy: -394.118
Base-Backbone interact. energy: -0.174
local terms energy: -438.326151
where:
bonds (distance) C4'-P energy: -76.264
bonds (distance) P-C4' energy: -67.973
flat angles C4'-P-C4' energy: -96.257
flat angles P-C4'-P energy: -66.346
tors. eta vs tors. theta energy: -131.487
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1285.599627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.599627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.314916 (E_RNA)
where:
Base-Base interactions energy: -870.694
where: short stacking energy: -351.368
Base-Backbone interact. energy: -3.740
local terms energy: -414.881532
where:
bonds (distance) C4'-P energy: -74.645
bonds (distance) P-C4' energy: -75.310
flat angles C4'-P-C4' energy: -92.708
flat angles P-C4'-P energy: -60.196
tors. eta vs tors. theta energy: -112.023
Dist. restrs. and SS energy: 3.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1205.657049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.314491 (E_RNA)
where:
Base-Base interactions energy: -840.105
where: short stacking energy: -327.423
Base-Backbone interact. energy: -2.392
local terms energy: -366.816996
where:
bonds (distance) C4'-P energy: -65.143
bonds (distance) P-C4' energy: -64.830
flat angles C4'-P-C4' energy: -84.904
flat angles P-C4'-P energy: -45.609
tors. eta vs tors. theta energy: -106.330
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: 4, replica: 7
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1142.025729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.655618 (E_RNA)
where:
Base-Base interactions energy: -763.108
where: short stacking energy: -300.911
Base-Backbone interact. energy: 1.340
local terms energy: -384.887427
where:
bonds (distance) C4'-P energy: -71.468
bonds (distance) P-C4' energy: -80.856
flat angles C4'-P-C4' energy: -83.197
flat angles P-C4'-P energy: -51.096
tors. eta vs tors. theta energy: -98.270
Dist. restrs. and SS energy: 4.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -1030.695074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.695074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.631496 (E_RNA)
where:
Base-Base interactions energy: -677.916
where: short stacking energy: -255.465
Base-Backbone interact. energy: -0.630
local terms energy: -357.085622
where:
bonds (distance) C4'-P energy: -78.369
bonds (distance) P-C4' energy: -70.489
flat angles C4'-P-C4' energy: -80.844
flat angles P-C4'-P energy: -44.763
tors. eta vs tors. theta energy: -82.620
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: 6, replica: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -933.937716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.937716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.439098 (E_RNA)
where:
Base-Base interactions energy: -617.572
where: short stacking energy: -238.976
Base-Backbone interact. energy: -0.962
local terms energy: -319.905423
where:
bonds (distance) C4'-P energy: -68.080
bonds (distance) P-C4' energy: -65.179
flat angles C4'-P-C4' energy: -70.010
flat angles P-C4'-P energy: -50.471
tors. eta vs tors. theta energy: -66.166
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: 7, replica: 5
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -854.165651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.165651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.238204 (E_RNA)
where:
Base-Base interactions energy: -542.490
where: short stacking energy: -224.847
Base-Backbone interact. energy: -1.707
local terms energy: -315.040736
where:
bonds (distance) C4'-P energy: -62.026
bonds (distance) P-C4' energy: -65.889
flat angles C4'-P-C4' energy: -69.724
flat angles P-C4'-P energy: -43.777
tors. eta vs tors. theta energy: -73.625
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: 8, replica: 10
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -755.209679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.209679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.567510 (E_RNA)
where:
Base-Base interactions energy: -466.888
where: short stacking energy: -183.103
Base-Backbone interact. energy: -1.379
local terms energy: -296.299960
where:
bonds (distance) C4'-P energy: -64.981
bonds (distance) P-C4' energy: -65.751
flat angles C4'-P-C4' energy: -75.794
flat angles P-C4'-P energy: -45.680
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 9.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -799.347910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.347910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.042422 (E_RNA)
where:
Base-Base interactions energy: -512.120
where: short stacking energy: -195.510
Base-Backbone interact. energy: -2.058
local terms energy: -288.864229
where:
bonds (distance) C4'-P energy: -48.444
bonds (distance) P-C4' energy: -68.039
flat angles C4'-P-C4' energy: -70.712
flat angles P-C4'-P energy: -48.785
tors. eta vs tors. theta energy: -52.885
Dist. restrs. and SS energy: 3.695 (S_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: 480
Temperature: 1.350000
Total energy: -743.382756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.382756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.109816 (E_RNA)
where:
Base-Base interactions energy: -465.450
where: short stacking energy: -180.269
Base-Backbone interact. energy: 0.451
local terms energy: -283.110077
where:
bonds (distance) C4'-P energy: -60.427
bonds (distance) P-C4' energy: -69.466
flat angles C4'-P-C4' energy: -67.173
flat angles P-C4'-P energy: -35.124
tors. eta vs tors. theta energy: -50.920
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: 1, replica: 6
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1361.540569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.540569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.943569 (E_RNA)
where:
Base-Base interactions energy: -920.732
where: short stacking energy: -405.233
Base-Backbone interact. energy: 1.635
local terms energy: -446.846866
where:
bonds (distance) C4'-P energy: -77.095
bonds (distance) P-C4' energy: -75.594
flat angles C4'-P-C4' energy: -92.836
flat angles P-C4'-P energy: -67.160
tors. eta vs tors. theta energy: -134.162
Dist. restrs. and SS energy: 4.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1315.705819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.705819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.489299 (E_RNA)
where:
Base-Base interactions energy: -891.729
where: short stacking energy: -329.560
Base-Backbone interact. energy: -2.302
local terms energy: -426.458750
where:
bonds (distance) C4'-P energy: -83.657
bonds (distance) P-C4' energy: -71.585
flat angles C4'-P-C4' energy: -87.263
flat angles P-C4'-P energy: -62.494
tors. eta vs tors. theta energy: -121.460
Dist. restrs. and SS energy: 4.783 (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: 3
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1201.577832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.577832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.706590 (E_RNA)
where:
Base-Base interactions energy: -821.150
where: short stacking energy: -331.217
Base-Backbone interact. energy: -2.993
local terms energy: -380.563299
where:
bonds (distance) C4'-P energy: -71.745
bonds (distance) P-C4' energy: -74.228
flat angles C4'-P-C4' energy: -80.016
flat angles P-C4'-P energy: -53.009
tors. eta vs tors. theta energy: -101.566
Dist. restrs. and SS energy: 3.129 (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: 7
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1113.506709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.506709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.154081 (E_RNA)
where:
Base-Base interactions energy: -740.110
where: short stacking energy: -308.338
Base-Backbone interact. energy: 2.252
local terms energy: -379.295897
where:
bonds (distance) C4'-P energy: -65.909
bonds (distance) P-C4' energy: -80.869
flat angles C4'-P-C4' energy: -87.850
flat angles P-C4'-P energy: -57.292
tors. eta vs tors. theta energy: -87.377
Dist. restrs. and SS energy: 3.647 (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: 8
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1040.026315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.026315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.154632 (E_RNA)
where:
Base-Base interactions energy: -686.286
where: short stacking energy: -279.453
Base-Backbone interact. energy: 1.286
local terms energy: -358.155352
where:
bonds (distance) C4'-P energy: -70.092
bonds (distance) P-C4' energy: -67.566
flat angles C4'-P-C4' energy: -79.509
flat angles P-C4'-P energy: -46.966
tors. eta vs tors. theta energy: -94.023
Dist. restrs. and SS energy: 3.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -942.719089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.719089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.509725 (E_RNA)
where:
Base-Base interactions energy: -620.765
where: short stacking energy: -254.631
Base-Backbone interact. energy: -1.623
local terms energy: -325.121849
where:
bonds (distance) C4'-P energy: -60.587
bonds (distance) P-C4' energy: -71.013
flat angles C4'-P-C4' energy: -77.174
flat angles P-C4'-P energy: -39.719
tors. eta vs tors. theta energy: -76.628
Dist. restrs. and SS energy: 4.791 (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: 5
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -860.251638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.251638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.728653 (E_RNA)
where:
Base-Base interactions energy: -555.390
where: short stacking energy: -231.435
Base-Backbone interact. energy: -0.138
local terms energy: -310.200437
where:
bonds (distance) C4'-P energy: -63.419
bonds (distance) P-C4' energy: -71.659
flat angles C4'-P-C4' energy: -71.959
flat angles P-C4'-P energy: -36.034
tors. eta vs tors. theta energy: -67.129
Dist. restrs. and SS energy: 5.477 (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: 9
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -809.751136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.751136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.788419 (E_RNA)
where:
Base-Base interactions energy: -532.529
where: short stacking energy: -202.785
Base-Backbone interact. energy: -0.773
local terms energy: -280.486394
where:
bonds (distance) C4'-P energy: -62.057
bonds (distance) P-C4' energy: -58.717
flat angles C4'-P-C4' energy: -58.534
flat angles P-C4'-P energy: -45.614
tors. eta vs tors. theta energy: -55.564
Dist. restrs. and SS energy: 4.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -738.655128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.655128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.220623 (E_RNA)
where:
Base-Base interactions energy: -448.914
where: short stacking energy: -192.646
Base-Backbone interact. energy: 0.091
local terms energy: -300.396874
where:
bonds (distance) C4'-P energy: -65.694
bonds (distance) P-C4' energy: -64.243
flat angles C4'-P-C4' energy: -69.144
flat angles P-C4'-P energy: -41.040
tors. eta vs tors. theta energy: -60.276
Dist. restrs. and SS energy: 10.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -728.136087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.136087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.620634 (E_RNA)
where:
Base-Base interactions energy: -478.747
where: short stacking energy: -190.601
Base-Backbone interact. energy: 1.890
local terms energy: -265.763765
where:
bonds (distance) C4'-P energy: -59.447
bonds (distance) P-C4' energy: -60.651
flat angles C4'-P-C4' energy: -63.377
flat angles P-C4'-P energy: -32.672
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 14.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1336.000318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.000318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.351909 (E_RNA)
where:
Base-Base interactions energy: -890.714
where: short stacking energy: -405.247
Base-Backbone interact. energy: -1.059
local terms energy: -448.578818
where:
bonds (distance) C4'-P energy: -76.284
bonds (distance) P-C4' energy: -84.228
flat angles C4'-P-C4' energy: -91.533
flat angles P-C4'-P energy: -60.461
tors. eta vs tors. theta energy: -136.073
Dist. restrs. and SS energy: 4.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1263.144055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.144055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.257950 (E_RNA)
where:
Base-Base interactions energy: -843.128
where: short stacking energy: -342.699
Base-Backbone interact. energy: -1.325
local terms energy: -422.805082
where:
bonds (distance) C4'-P energy: -81.469
bonds (distance) P-C4' energy: -81.626
flat angles C4'-P-C4' energy: -86.735
flat angles P-C4'-P energy: -55.092
tors. eta vs tors. theta energy: -117.884
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: 3, replica: 3
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1208.967256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.967256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.170181 (E_RNA)
where:
Base-Base interactions energy: -822.657
where: short stacking energy: -324.484
Base-Backbone interact. energy: -2.195
local terms energy: -388.318129
where:
bonds (distance) C4'-P energy: -71.071
bonds (distance) P-C4' energy: -66.209
flat angles C4'-P-C4' energy: -85.269
flat angles P-C4'-P energy: -64.036
tors. eta vs tors. theta energy: -101.732
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: 4, replica: 7
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1149.828278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.828278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.801265 (E_RNA)
where:
Base-Base interactions energy: -785.289
where: short stacking energy: -293.898
Base-Backbone interact. energy: -2.476
local terms energy: -366.036493
where:
bonds (distance) C4'-P energy: -72.032
bonds (distance) P-C4' energy: -62.748
flat angles C4'-P-C4' energy: -77.794
flat angles P-C4'-P energy: -54.303
tors. eta vs tors. theta energy: -99.158
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: 5, replica: 8
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1050.772021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.772021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.593408 (E_RNA)
where:
Base-Base interactions energy: -684.055
where: short stacking energy: -257.299
Base-Backbone interact. energy: 1.342
local terms energy: -372.881190
where:
bonds (distance) C4'-P energy: -77.609
bonds (distance) P-C4' energy: -74.713
flat angles C4'-P-C4' energy: -76.716
flat angles P-C4'-P energy: -61.189
tors. eta vs tors. theta energy: -82.654
Dist. restrs. and SS energy: 4.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -966.431562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.431562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.627730 (E_RNA)
where:
Base-Base interactions energy: -612.858
where: short stacking energy: -272.087
Base-Backbone interact. energy: -1.158
local terms energy: -358.611592
where:
bonds (distance) C4'-P energy: -73.802
bonds (distance) P-C4' energy: -74.079
flat angles C4'-P-C4' energy: -84.856
flat angles P-C4'-P energy: -49.944
tors. eta vs tors. theta energy: -75.931
Dist. restrs. and SS energy: 6.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -846.004759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.004759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.389886 (E_RNA)
where:
Base-Base interactions energy: -553.077
where: short stacking energy: -212.547
Base-Backbone interact. energy: 0.204
local terms energy: -297.516635
where:
bonds (distance) C4'-P energy: -49.613
bonds (distance) P-C4' energy: -73.302
flat angles C4'-P-C4' energy: -67.642
flat angles P-C4'-P energy: -49.004
tors. eta vs tors. theta energy: -57.954
Dist. restrs. and SS energy: 4.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -814.308853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.308853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.069456 (E_RNA)
where:
Base-Base interactions energy: -530.846
where: short stacking energy: -227.477
Base-Backbone interact. energy: 0.561
local terms energy: -288.784177
where:
bonds (distance) C4'-P energy: -59.876
bonds (distance) P-C4' energy: -71.515
flat angles C4'-P-C4' energy: -59.487
flat angles P-C4'-P energy: -38.313
tors. eta vs tors. theta energy: -59.594
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: 9, replica: 10
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -741.553996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.553996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.060593 (E_RNA)
where:
Base-Base interactions energy: -469.151
where: short stacking energy: -199.418
Base-Backbone interact. energy: 3.753
local terms energy: -282.662583
where:
bonds (distance) C4'-P energy: -59.819
bonds (distance) P-C4' energy: -61.560
flat angles C4'-P-C4' energy: -67.666
flat angles P-C4'-P energy: -36.747
tors. eta vs tors. theta energy: -56.871
Dist. restrs. and SS energy: 6.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -754.343189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.343189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.783307 (E_RNA)
where:
Base-Base interactions energy: -461.374
where: short stacking energy: -180.915
Base-Backbone interact. energy: 0.649
local terms energy: -300.058612
where:
bonds (distance) C4'-P energy: -74.136
bonds (distance) P-C4' energy: -56.274
flat angles C4'-P-C4' energy: -71.507
flat angles P-C4'-P energy: -39.166
tors. eta vs tors. theta energy: -58.976
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: 1, replica: 6
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1336.195532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.195532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.670588 (E_RNA)
where:
Base-Base interactions energy: -893.222
where: short stacking energy: -396.126
Base-Backbone interact. energy: -1.545
local terms energy: -444.903623
where:
bonds (distance) C4'-P energy: -80.575
bonds (distance) P-C4' energy: -78.221
flat angles C4'-P-C4' energy: -84.586
flat angles P-C4'-P energy: -70.155
tors. eta vs tors. theta energy: -131.366
Dist. restrs. and SS energy: 3.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1278.579821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.579821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.283787 (E_RNA)
where:
Base-Base interactions energy: -884.546
where: short stacking energy: -343.481
Base-Backbone interact. energy: -1.679
local terms energy: -396.058829
where:
bonds (distance) C4'-P energy: -69.005
bonds (distance) P-C4' energy: -73.185
flat angles C4'-P-C4' energy: -85.727
flat angles P-C4'-P energy: -53.109
tors. eta vs tors. theta energy: -115.033
Dist. restrs. and SS energy: 3.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1181.499730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.499730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.304782 (E_RNA)
where:
Base-Base interactions energy: -793.263
where: short stacking energy: -287.751
Base-Backbone interact. energy: -2.042
local terms energy: -389.999653
where:
bonds (distance) C4'-P energy: -70.374
bonds (distance) P-C4' energy: -72.309
flat angles C4'-P-C4' energy: -88.061
flat angles P-C4'-P energy: -57.303
tors. eta vs tors. theta energy: -101.953
Dist. restrs. and SS energy: 3.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1156.667685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.667685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.462550 (E_RNA)
where:
Base-Base interactions energy: -776.075
where: short stacking energy: -293.881
Base-Backbone interact. energy: -2.257
local terms energy: -382.131189
where:
bonds (distance) C4'-P energy: -67.734
bonds (distance) P-C4' energy: -72.916
flat angles C4'-P-C4' energy: -77.917
flat angles P-C4'-P energy: -60.154
tors. eta vs tors. theta energy: -103.409
Dist. restrs. and SS energy: 3.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1064.258092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.258092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.012940 (E_RNA)
where:
Base-Base interactions energy: -700.585
where: short stacking energy: -281.049
Base-Backbone interact. energy: -0.933
local terms energy: -366.494655
where:
bonds (distance) C4'-P energy: -70.796
bonds (distance) P-C4' energy: -79.891
flat angles C4'-P-C4' energy: -83.881
flat angles P-C4'-P energy: -48.261
tors. eta vs tors. theta energy: -83.666
Dist. restrs. and SS energy: 3.755 (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: 2
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -958.571179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.571179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.000099 (E_RNA)
where:
Base-Base interactions energy: -610.984
where: short stacking energy: -257.547
Base-Backbone interact. energy: -1.232
local terms energy: -350.783576
where:
bonds (distance) C4'-P energy: -71.700
bonds (distance) P-C4' energy: -72.146
flat angles C4'-P-C4' energy: -81.303
flat angles P-C4'-P energy: -50.145
tors. eta vs tors. theta energy: -75.490
Dist. restrs. and SS energy: 4.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -870.529356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.529356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.098260 (E_RNA)
where:
Base-Base interactions energy: -560.241
where: short stacking energy: -227.874
Base-Backbone interact. energy: -2.045
local terms energy: -316.811548
where:
bonds (distance) C4'-P energy: -58.685
bonds (distance) P-C4' energy: -73.384
flat angles C4'-P-C4' energy: -75.247
flat angles P-C4'-P energy: -38.207
tors. eta vs tors. theta energy: -71.288
Dist. restrs. and SS energy: 8.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -819.489779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.489779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.599487 (E_RNA)
where:
Base-Base interactions energy: -522.367
where: short stacking energy: -208.370
Base-Backbone interact. energy: -1.603
local terms energy: -299.629256
where:
bonds (distance) C4'-P energy: -69.326
bonds (distance) P-C4' energy: -57.048
flat angles C4'-P-C4' energy: -74.370
flat angles P-C4'-P energy: -44.206
tors. eta vs tors. theta energy: -54.680
Dist. restrs. and SS energy: 4.110 (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: 10
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -778.700362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.700362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.070527 (E_RNA)
where:
Base-Base interactions energy: -488.138
where: short stacking energy: -201.509
Base-Backbone interact. energy: -1.600
local terms energy: -302.332786
where:
bonds (distance) C4'-P energy: -69.229
bonds (distance) P-C4' energy: -60.591
flat angles C4'-P-C4' energy: -74.832
flat angles P-C4'-P energy: -38.350
tors. eta vs tors. theta energy: -59.331
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: 10, replica: 1
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -786.397026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.397026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.099192 (E_RNA)
where:
Base-Base interactions energy: -511.876
where: short stacking energy: -210.008
Base-Backbone interact. energy: 2.320
local terms energy: -283.543256
where:
bonds (distance) C4'-P energy: -55.112
bonds (distance) P-C4' energy: -69.501
flat angles C4'-P-C4' energy: -59.851
flat angles P-C4'-P energy: -38.023
tors. eta vs tors. theta energy: -61.057
Dist. restrs. and SS energy: 6.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1324.389207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.389207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.778649 (E_RNA)
where:
Base-Base interactions energy: -889.657
where: short stacking energy: -391.688
Base-Backbone interact. energy: -1.049
local terms energy: -438.072772
where:
bonds (distance) C4'-P energy: -68.282
bonds (distance) P-C4' energy: -84.418
flat angles C4'-P-C4' energy: -92.562
flat angles P-C4'-P energy: -60.244
tors. eta vs tors. theta energy: -132.567
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1282.845331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.845331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.928512 (E_RNA)
where:
Base-Base interactions energy: -874.378
where: short stacking energy: -352.685
Base-Backbone interact. energy: -1.877
local terms energy: -410.673050
where:
bonds (distance) C4'-P energy: -73.579
bonds (distance) P-C4' energy: -75.042
flat angles C4'-P-C4' energy: -85.486
flat angles P-C4'-P energy: -60.282
tors. eta vs tors. theta energy: -116.284
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1199.569351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.569351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.729273 (E_RNA)
where:
Base-Base interactions energy: -826.039
where: short stacking energy: -318.150
Base-Backbone interact. energy: -1.508
local terms energy: -376.182275
where:
bonds (distance) C4'-P energy: -60.023
bonds (distance) P-C4' energy: -80.768
flat angles C4'-P-C4' energy: -87.358
flat angles P-C4'-P energy: -47.491
tors. eta vs tors. theta energy: -100.543
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: 4, replica: 7
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1141.668351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.668351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.414478 (E_RNA)
where:
Base-Base interactions energy: -753.366
where: short stacking energy: -293.434
Base-Backbone interact. energy: -1.099
local terms energy: -391.949442
where:
bonds (distance) C4'-P energy: -87.731
bonds (distance) P-C4' energy: -63.093
flat angles C4'-P-C4' energy: -85.185
flat angles P-C4'-P energy: -52.783
tors. eta vs tors. theta energy: -103.158
Dist. restrs. and SS energy: 4.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1045.135852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.135852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.300128 (E_RNA)
where:
Base-Base interactions energy: -675.863
where: short stacking energy: -279.772
Base-Backbone interact. energy: -1.744
local terms energy: -372.693920
where:
bonds (distance) C4'-P energy: -82.544
bonds (distance) P-C4' energy: -76.468
flat angles C4'-P-C4' energy: -86.001
flat angles P-C4'-P energy: -34.341
tors. eta vs tors. theta energy: -93.341
Dist. restrs. and SS energy: 5.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -962.712307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.712307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.190488 (E_RNA)
where:
Base-Base interactions energy: -636.758
where: short stacking energy: -261.046
Base-Backbone interact. energy: 1.467
local terms energy: -331.898932
where:
bonds (distance) C4'-P energy: -61.293
bonds (distance) P-C4' energy: -74.825
flat angles C4'-P-C4' energy: -71.473
flat angles P-C4'-P energy: -51.352
tors. eta vs tors. theta energy: -72.955
Dist. restrs. and SS energy: 4.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -868.123554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.123554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.390724 (E_RNA)
where:
Base-Base interactions energy: -530.622
where: short stacking energy: -229.639
Base-Backbone interact. energy: 2.452
local terms energy: -345.220135
where:
bonds (distance) C4'-P energy: -73.760
bonds (distance) P-C4' energy: -77.754
flat angles C4'-P-C4' energy: -75.812
flat angles P-C4'-P energy: -46.689
tors. eta vs tors. theta energy: -71.205
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: 9
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -811.525206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.525206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.000054 (E_RNA)
where:
Base-Base interactions energy: -549.371
where: short stacking energy: -209.246
Base-Backbone interact. energy: 1.141
local terms energy: -268.769531
where:
bonds (distance) C4'-P energy: -62.345
bonds (distance) P-C4' energy: -49.321
flat angles C4'-P-C4' energy: -70.149
flat angles P-C4'-P energy: -33.297
tors. eta vs tors. theta energy: -53.657
Dist. restrs. and SS energy: 5.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -784.931327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.931327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.029783 (E_RNA)
where:
Base-Base interactions energy: -520.890
where: short stacking energy: -204.759
Base-Backbone interact. energy: 1.275
local terms energy: -270.415281
where:
bonds (distance) C4'-P energy: -68.483
bonds (distance) P-C4' energy: -53.743
flat angles C4'-P-C4' energy: -58.423
flat angles P-C4'-P energy: -35.161
tors. eta vs tors. theta energy: -54.605
Dist. restrs. and SS energy: 5.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -704.822312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.822312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.464066 (E_RNA)
where:
Base-Base interactions energy: -434.219
where: short stacking energy: -171.002
Base-Backbone interact. energy: -0.360
local terms energy: -278.885006
where:
bonds (distance) C4'-P energy: -52.330
bonds (distance) P-C4' energy: -69.000
flat angles C4'-P-C4' energy: -65.683
flat angles P-C4'-P energy: -48.204
tors. eta vs tors. theta energy: -43.668
Dist. restrs. and SS energy: 8.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1326.810668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.810668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.977915 (E_RNA)
where:
Base-Base interactions energy: -889.692
where: short stacking energy: -377.431
Base-Backbone interact. energy: -2.746
local terms energy: -438.540445
where:
bonds (distance) C4'-P energy: -77.014
bonds (distance) P-C4' energy: -81.215
flat angles C4'-P-C4' energy: -87.263
flat angles P-C4'-P energy: -66.122
tors. eta vs tors. theta energy: -126.927
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: 2, replica: 4
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1280.670926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.670926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.987476 (E_RNA)
where:
Base-Base interactions energy: -872.303
where: short stacking energy: -349.420
Base-Backbone interact. energy: 0.242
local terms energy: -412.926172
where:
bonds (distance) C4'-P energy: -66.150
bonds (distance) P-C4' energy: -77.936
flat angles C4'-P-C4' energy: -87.074
flat angles P-C4'-P energy: -64.417
tors. eta vs tors. theta energy: -117.350
Dist. restrs. and SS energy: 4.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1225.526966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.526966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.567571 (E_RNA)
where:
Base-Base interactions energy: -842.329
where: short stacking energy: -300.080
Base-Backbone interact. energy: -3.844
local terms energy: -383.395078
where:
bonds (distance) C4'-P energy: -76.562
bonds (distance) P-C4' energy: -73.424
flat angles C4'-P-C4' energy: -80.651
flat angles P-C4'-P energy: -55.975
tors. eta vs tors. theta energy: -96.782
Dist. restrs. and SS energy: 4.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1150.066460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.066460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.763442 (E_RNA)
where:
Base-Base interactions energy: -782.974
where: short stacking energy: -293.051
Base-Backbone interact. energy: 0.911
local terms energy: -372.701235
where:
bonds (distance) C4'-P energy: -65.143
bonds (distance) P-C4' energy: -66.819
flat angles C4'-P-C4' energy: -76.625
flat angles P-C4'-P energy: -59.267
tors. eta vs tors. theta energy: -104.846
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: 5, replica: 8
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1075.004190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.004190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.032152 (E_RNA)
where:
Base-Base interactions energy: -718.879
where: short stacking energy: -287.704
Base-Backbone interact. energy: -3.459
local terms energy: -357.693736
where:
bonds (distance) C4'-P energy: -63.331
bonds (distance) P-C4' energy: -68.823
flat angles C4'-P-C4' energy: -79.889
flat angles P-C4'-P energy: -52.386
tors. eta vs tors. theta energy: -93.264
Dist. restrs. and SS energy: 5.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -949.946894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.946894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.679358 (E_RNA)
where:
Base-Base interactions energy: -617.500
where: short stacking energy: -242.144
Base-Backbone interact. energy: 0.820
local terms energy: -336.999586
where:
bonds (distance) C4'-P energy: -79.402
bonds (distance) P-C4' energy: -76.855
flat angles C4'-P-C4' energy: -73.128
flat angles P-C4'-P energy: -37.805
tors. eta vs tors. theta energy: -69.809
Dist. restrs. and SS energy: 3.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -861.702858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.702858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.271317 (E_RNA)
where:
Base-Base interactions energy: -549.938
where: short stacking energy: -236.855
Base-Backbone interact. energy: -0.728
local terms energy: -315.606002
where:
bonds (distance) C4'-P energy: -76.582
bonds (distance) P-C4' energy: -50.191
flat angles C4'-P-C4' energy: -70.099
flat angles P-C4'-P energy: -50.811
tors. eta vs tors. theta energy: -67.924
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: 8, replica: 1
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -798.762123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.762123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.528567 (E_RNA)
where:
Base-Base interactions energy: -498.481
where: short stacking energy: -196.018
Base-Backbone interact. energy: -1.304
local terms energy: -305.743387
where:
bonds (distance) C4'-P energy: -72.624
bonds (distance) P-C4' energy: -59.495
flat angles C4'-P-C4' energy: -74.979
flat angles P-C4'-P energy: -47.072
tors. eta vs tors. theta energy: -51.572
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: 9, replica: 9
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -794.019063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.019063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.987777 (E_RNA)
where:
Base-Base interactions energy: -509.803
where: short stacking energy: -217.898
Base-Backbone interact. energy: 4.110
local terms energy: -294.294731
where:
bonds (distance) C4'-P energy: -55.885
bonds (distance) P-C4' energy: -65.500
flat angles C4'-P-C4' energy: -74.078
flat angles P-C4'-P energy: -39.147
tors. eta vs tors. theta energy: -59.685
Dist. restrs. and SS energy: 5.969 (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: 10
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -699.849381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.849381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.688317 (E_RNA)
where:
Base-Base interactions energy: -447.378
where: short stacking energy: -172.034
Base-Backbone interact. energy: -1.049
local terms energy: -259.260406
where:
bonds (distance) C4'-P energy: -62.474
bonds (distance) P-C4' energy: -54.111
flat angles C4'-P-C4' energy: -53.306
flat angles P-C4'-P energy: -34.407
tors. eta vs tors. theta energy: -54.962
Dist. restrs. and SS energy: 7.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1314.653582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.653582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.214953 (E_RNA)
where:
Base-Base interactions energy: -903.312
where: short stacking energy: -343.969
Base-Backbone interact. energy: -1.830
local terms energy: -414.073602
where:
bonds (distance) C4'-P energy: -82.149
bonds (distance) P-C4' energy: -74.998
flat angles C4'-P-C4' energy: -85.173
flat angles P-C4'-P energy: -52.058
tors. eta vs tors. theta energy: -119.696
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: 2, replica: 6
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1292.266829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.266829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.740081 (E_RNA)
where:
Base-Base interactions energy: -867.300
where: short stacking energy: -363.566
Base-Backbone interact. energy: 2.705
local terms energy: -432.145201
where:
bonds (distance) C4'-P energy: -83.949
bonds (distance) P-C4' energy: -66.659
flat angles C4'-P-C4' energy: -89.144
flat angles P-C4'-P energy: -61.433
tors. eta vs tors. theta energy: -130.961
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1196.204651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.204651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.759916 (E_RNA)
where:
Base-Base interactions energy: -828.648
where: short stacking energy: -320.499
Base-Backbone interact. energy: -1.748
local terms energy: -370.362966
where:
bonds (distance) C4'-P energy: -66.668
bonds (distance) P-C4' energy: -72.200
flat angles C4'-P-C4' energy: -80.442
flat angles P-C4'-P energy: -55.479
tors. eta vs tors. theta energy: -95.573
Dist. restrs. and SS energy: 4.555 (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: 7
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1152.484351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.484351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.558577 (E_RNA)
where:
Base-Base interactions energy: -790.146
where: short stacking energy: -326.155
Base-Backbone interact. energy: -1.724
local terms energy: -364.688823
where:
bonds (distance) C4'-P energy: -78.142
bonds (distance) P-C4' energy: -62.962
flat angles C4'-P-C4' energy: -83.274
flat angles P-C4'-P energy: -39.373
tors. eta vs tors. theta energy: -100.938
Dist. restrs. and SS energy: 4.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -1100.062537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.062537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.770056 (E_RNA)
where:
Base-Base interactions energy: -734.565
where: short stacking energy: -290.815
Base-Backbone interact. energy: 2.525
local terms energy: -372.730152
where:
bonds (distance) C4'-P energy: -78.262
bonds (distance) P-C4' energy: -55.040
flat angles C4'-P-C4' energy: -82.806
flat angles P-C4'-P energy: -56.793
tors. eta vs tors. theta energy: -99.829
Dist. restrs. and SS energy: 4.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -941.687034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.687034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.046646 (E_RNA)
where:
Base-Base interactions energy: -613.325
where: short stacking energy: -225.962
Base-Backbone interact. energy: 0.686
local terms energy: -333.407924
where:
bonds (distance) C4'-P energy: -71.667
bonds (distance) P-C4' energy: -84.017
flat angles C4'-P-C4' energy: -67.880
flat angles P-C4'-P energy: -48.488
tors. eta vs tors. theta energy: -61.356
Dist. restrs. and SS energy: 4.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -853.533160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.533160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.692308 (E_RNA)
where:
Base-Base interactions energy: -538.376
where: short stacking energy: -219.227
Base-Backbone interact. energy: -0.866
local terms energy: -318.450617
where:
bonds (distance) C4'-P energy: -61.255
bonds (distance) P-C4' energy: -71.115
flat angles C4'-P-C4' energy: -79.523
flat angles P-C4'-P energy: -46.540
tors. eta vs tors. theta energy: -60.018
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: 1
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -832.873348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.873348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.609042 (E_RNA)
where:
Base-Base interactions energy: -555.162
where: short stacking energy: -225.491
Base-Backbone interact. energy: -0.709
local terms energy: -280.737543
where:
bonds (distance) C4'-P energy: -56.793
bonds (distance) P-C4' energy: -55.864
flat angles C4'-P-C4' energy: -55.836
flat angles P-C4'-P energy: -41.981
tors. eta vs tors. theta energy: -70.264
Dist. restrs. and SS energy: 3.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -801.386562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.386562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.032420 (E_RNA)
where:
Base-Base interactions energy: -494.695
where: short stacking energy: -202.530
Base-Backbone interact. energy: 1.982
local terms energy: -313.319392
where:
bonds (distance) C4'-P energy: -55.708
bonds (distance) P-C4' energy: -68.685
flat angles C4'-P-C4' energy: -71.689
flat angles P-C4'-P energy: -49.231
tors. eta vs tors. theta energy: -68.007
Dist. restrs. and SS energy: 4.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -761.993911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.993911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.284765 (E_RNA)
where:
Base-Base interactions energy: -489.416
where: short stacking energy: -208.602
Base-Backbone interact. energy: -1.088
local terms energy: -277.781255
where:
bonds (distance) C4'-P energy: -61.781
bonds (distance) P-C4' energy: -52.606
flat angles C4'-P-C4' energy: -61.182
flat angles P-C4'-P energy: -36.099
tors. eta vs tors. theta energy: -66.113
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1290.565524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.565524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.648363 (E_RNA)
where:
Base-Base interactions energy: -869.465
where: short stacking energy: -351.789
Base-Backbone interact. energy: -0.961
local terms energy: -424.221535
where:
bonds (distance) C4'-P energy: -82.959
bonds (distance) P-C4' energy: -81.507
flat angles C4'-P-C4' energy: -89.964
flat angles P-C4'-P energy: -63.593
tors. eta vs tors. theta energy: -106.200
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1286.353268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.353268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.609772 (E_RNA)
where:
Base-Base interactions energy: -869.266
where: short stacking energy: -377.071
Base-Backbone interact. energy: -1.173
local terms energy: -420.171332
where:
bonds (distance) C4'-P energy: -72.082
bonds (distance) P-C4' energy: -72.283
flat angles C4'-P-C4' energy: -91.909
flat angles P-C4'-P energy: -55.616
tors. eta vs tors. theta energy: -128.280
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: 3, replica: 3
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1216.966098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.966098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.789351 (E_RNA)
where:
Base-Base interactions energy: -846.746
where: short stacking energy: -331.969
Base-Backbone interact. energy: -1.654
local terms energy: -373.390238
where:
bonds (distance) C4'-P energy: -55.952
bonds (distance) P-C4' energy: -63.162
flat angles C4'-P-C4' energy: -85.389
flat angles P-C4'-P energy: -58.555
tors. eta vs tors. theta energy: -110.332
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: 4, replica: 7
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1151.427070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.427070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.413491 (E_RNA)
where:
Base-Base interactions energy: -775.346
where: short stacking energy: -299.196
Base-Backbone interact. energy: -0.684
local terms energy: -380.383871
where:
bonds (distance) C4'-P energy: -60.722
bonds (distance) P-C4' energy: -76.276
flat angles C4'-P-C4' energy: -81.985
flat angles P-C4'-P energy: -57.301
tors. eta vs tors. theta energy: -104.101
Dist. restrs. and SS energy: 4.986 (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: 8
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -1073.248537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.248537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.022323 (E_RNA)
where:
Base-Base interactions energy: -708.413
where: short stacking energy: -274.743
Base-Backbone interact. energy: 0.029
local terms energy: -369.638983
where:
bonds (distance) C4'-P energy: -73.659
bonds (distance) P-C4' energy: -75.908
flat angles C4'-P-C4' energy: -69.750
flat angles P-C4'-P energy: -49.958
tors. eta vs tors. theta energy: -100.364
Dist. restrs. and SS energy: 4.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -968.729110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.729110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.853358 (E_RNA)
where:
Base-Base interactions energy: -645.938
where: short stacking energy: -270.922
Base-Backbone interact. energy: 0.204
local terms energy: -327.119473
where:
bonds (distance) C4'-P energy: -71.550
bonds (distance) P-C4' energy: -66.304
flat angles C4'-P-C4' energy: -64.224
flat angles P-C4'-P energy: -46.358
tors. eta vs tors. theta energy: -78.683
Dist. restrs. and SS energy: 4.124 (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: 5
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -861.307931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.307931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.085687 (E_RNA)
where:
Base-Base interactions energy: -557.178
where: short stacking energy: -222.188
Base-Backbone interact. energy: -1.070
local terms energy: -307.837684
where:
bonds (distance) C4'-P energy: -70.225
bonds (distance) P-C4' energy: -56.875
flat angles C4'-P-C4' energy: -64.972
flat angles P-C4'-P energy: -46.584
tors. eta vs tors. theta energy: -69.182
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -848.134519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.134519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.049113 (E_RNA)
where:
Base-Base interactions energy: -535.285
where: short stacking energy: -215.396
Base-Backbone interact. energy: -2.074
local terms energy: -316.690319
where:
bonds (distance) C4'-P energy: -75.800
bonds (distance) P-C4' energy: -67.153
flat angles C4'-P-C4' energy: -69.806
flat angles P-C4'-P energy: -45.156
tors. eta vs tors. theta energy: -58.774
Dist. restrs. and SS energy: 5.915 (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: 9
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -805.435454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.435454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.623138 (E_RNA)
where:
Base-Base interactions energy: -514.861
where: short stacking energy: -213.119
Base-Backbone interact. energy: 0.252
local terms energy: -296.013975
where:
bonds (distance) C4'-P energy: -54.648
bonds (distance) P-C4' energy: -64.792
flat angles C4'-P-C4' energy: -78.717
flat angles P-C4'-P energy: -32.964
tors. eta vs tors. theta energy: -64.893
Dist. restrs. and SS energy: 5.188 (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: 10
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -711.560561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.560561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.804807 (E_RNA)
where:
Base-Base interactions energy: -459.332
where: short stacking energy: -188.973
Base-Backbone interact. energy: 3.325
local terms energy: -264.797285
where:
bonds (distance) C4'-P energy: -67.268
bonds (distance) P-C4' energy: -58.336
flat angles C4'-P-C4' energy: -55.771
flat angles P-C4'-P energy: -30.871
tors. eta vs tors. theta energy: -52.551
Dist. restrs. and SS energy: 9.244 (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: 4
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1301.538348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.538348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.738435 (E_RNA)
where:
Base-Base interactions energy: -874.858
where: short stacking energy: -372.235
Base-Backbone interact. energy: -2.094
local terms energy: -429.786767
where:
bonds (distance) C4'-P energy: -82.556
bonds (distance) P-C4' energy: -70.112
flat angles C4'-P-C4' energy: -94.618
flat angles P-C4'-P energy: -64.853
tors. eta vs tors. theta energy: -117.647
Dist. restrs. and SS energy: 5.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1275.428358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.428358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.951160 (E_RNA)
where:
Base-Base interactions energy: -844.797
where: short stacking energy: -364.496
Base-Backbone interact. energy: -0.713
local terms energy: -434.441411
where:
bonds (distance) C4'-P energy: -74.982
bonds (distance) P-C4' energy: -76.543
flat angles C4'-P-C4' energy: -87.899
flat angles P-C4'-P energy: -59.532
tors. eta vs tors. theta energy: -135.485
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: 3, replica: 3
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1208.520481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.520481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.944644 (E_RNA)
where:
Base-Base interactions energy: -829.739
where: short stacking energy: -315.806
Base-Backbone interact. energy: -3.456
local terms energy: -380.749961
where:
bonds (distance) C4'-P energy: -77.675
bonds (distance) P-C4' energy: -76.997
flat angles C4'-P-C4' energy: -66.935
flat angles P-C4'-P energy: -53.014
tors. eta vs tors. theta energy: -106.129
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: 4, replica: 7
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1116.705474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.705474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.112896 (E_RNA)
where:
Base-Base interactions energy: -733.985
where: short stacking energy: -275.783
Base-Backbone interact. energy: -1.162
local terms energy: -385.965595
where:
bonds (distance) C4'-P energy: -81.330
bonds (distance) P-C4' energy: -82.322
flat angles C4'-P-C4' energy: -79.789
flat angles P-C4'-P energy: -48.984
tors. eta vs tors. theta energy: -93.541
Dist. restrs. and SS energy: 4.407 (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: 488
Temperature: 1.100000
Total energy: -1060.839438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.839438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.901466 (E_RNA)
where:
Base-Base interactions energy: -722.190
where: short stacking energy: -288.397
Base-Backbone interact. energy: -1.701
local terms energy: -343.009786
where:
bonds (distance) C4'-P energy: -58.996
bonds (distance) P-C4' energy: -70.632
flat angles C4'-P-C4' energy: -79.582
flat angles P-C4'-P energy: -46.867
tors. eta vs tors. theta energy: -86.933
Dist. restrs. and SS energy: 6.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -968.618970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.618970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.878418 (E_RNA)
where:
Base-Base interactions energy: -637.107
where: short stacking energy: -227.373
Base-Backbone interact. energy: 0.736
local terms energy: -336.507243
where:
bonds (distance) C4'-P energy: -56.882
bonds (distance) P-C4' energy: -66.285
flat angles C4'-P-C4' energy: -77.929
flat angles P-C4'-P energy: -56.077
tors. eta vs tors. theta energy: -79.335
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -865.550282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.550282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.209031 (E_RNA)
where:
Base-Base interactions energy: -560.465
where: short stacking energy: -243.705
Base-Backbone interact. energy: 1.576
local terms energy: -312.319618
where:
bonds (distance) C4'-P energy: -61.369
bonds (distance) P-C4' energy: -83.876
flat angles C4'-P-C4' energy: -73.666
flat angles P-C4'-P energy: -35.316
tors. eta vs tors. theta energy: -58.092
Dist. restrs. and SS energy: 5.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -788.335187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.335187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.745323 (E_RNA)
where:
Base-Base interactions energy: -513.386
where: short stacking energy: -214.599
Base-Backbone interact. energy: 3.179
local terms energy: -285.537877
where:
bonds (distance) C4'-P energy: -67.833
bonds (distance) P-C4' energy: -71.799
flat angles C4'-P-C4' energy: -61.021
flat angles P-C4'-P energy: -28.977
tors. eta vs tors. theta energy: -55.908
Dist. restrs. and SS energy: 7.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -811.796711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.796711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.883258 (E_RNA)
where:
Base-Base interactions energy: -513.343
where: short stacking energy: -201.500
Base-Backbone interact. energy: 4.726
local terms energy: -309.266643
where:
bonds (distance) C4'-P energy: -72.243
bonds (distance) P-C4' energy: -57.040
flat angles C4'-P-C4' energy: -69.212
flat angles P-C4'-P energy: -55.559
tors. eta vs tors. theta energy: -55.212
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -746.622847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.622847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.736626 (E_RNA)
where:
Base-Base interactions energy: -470.871
where: short stacking energy: -210.554
Base-Backbone interact. energy: -0.200
local terms energy: -285.666201
where:
bonds (distance) C4'-P energy: -64.485
bonds (distance) P-C4' energy: -66.200
flat angles C4'-P-C4' energy: -48.524
flat angles P-C4'-P energy: -49.564
tors. eta vs tors. theta energy: -56.893
Dist. restrs. and SS energy: 10.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1321.964385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.964385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.391404 (E_RNA)
where:
Base-Base interactions energy: -894.761
where: short stacking energy: -360.802
Base-Backbone interact. energy: -2.259
local terms energy: -429.371318
where:
bonds (distance) C4'-P energy: -77.450
bonds (distance) P-C4' energy: -89.716
flat angles C4'-P-C4' energy: -86.537
flat angles P-C4'-P energy: -56.184
tors. eta vs tors. theta energy: -119.485
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1287.627635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.627635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.123542 (E_RNA)
where:
Base-Base interactions energy: -861.321
where: short stacking energy: -372.553
Base-Backbone interact. energy: -1.077
local terms energy: -428.726154
where:
bonds (distance) C4'-P energy: -71.446
bonds (distance) P-C4' energy: -86.886
flat angles C4'-P-C4' energy: -88.093
flat angles P-C4'-P energy: -54.968
tors. eta vs tors. theta energy: -127.333
Dist. restrs. and SS energy: 3.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1186.534459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.534459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.371642 (E_RNA)
where:
Base-Base interactions energy: -822.055
where: short stacking energy: -303.637
Base-Backbone interact. energy: -0.423
local terms energy: -367.894057
where:
bonds (distance) C4'-P energy: -64.779
bonds (distance) P-C4' energy: -80.548
flat angles C4'-P-C4' energy: -71.902
flat angles P-C4'-P energy: -47.451
tors. eta vs tors. theta energy: -103.214
Dist. restrs. and SS energy: 3.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -1139.091431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.091431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.271298 (E_RNA)
where:
Base-Base interactions energy: -772.099
where: short stacking energy: -297.483
Base-Backbone interact. energy: 0.467
local terms energy: -371.639757
where:
bonds (distance) C4'-P energy: -73.498
bonds (distance) P-C4' energy: -66.696
flat angles C4'-P-C4' energy: -80.817
flat angles P-C4'-P energy: -54.448
tors. eta vs tors. theta energy: -96.181
Dist. restrs. and SS energy: 4.180 (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: 489
Temperature: 1.100000
Total energy: -1064.760399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.760399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.122893 (E_RNA)
where:
Base-Base interactions energy: -696.045
where: short stacking energy: -261.985
Base-Backbone interact. energy: -2.275
local terms energy: -370.802811
where:
bonds (distance) C4'-P energy: -73.314
bonds (distance) P-C4' energy: -86.576
flat angles C4'-P-C4' energy: -73.269
flat angles P-C4'-P energy: -42.466
tors. eta vs tors. theta energy: -95.178
Dist. restrs. and SS energy: 4.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -997.198937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.198937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.214622 (E_RNA)
where:
Base-Base interactions energy: -650.862
where: short stacking energy: -250.712
Base-Backbone interact. energy: -0.966
local terms energy: -349.386198
where:
bonds (distance) C4'-P energy: -65.386
bonds (distance) P-C4' energy: -69.205
flat angles C4'-P-C4' energy: -73.898
flat angles P-C4'-P energy: -60.036
tors. eta vs tors. theta energy: -80.862
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -844.831664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.831664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.246566 (E_RNA)
where:
Base-Base interactions energy: -541.317
where: short stacking energy: -228.756
Base-Backbone interact. energy: 0.903
local terms energy: -309.832382
where:
bonds (distance) C4'-P energy: -70.910
bonds (distance) P-C4' energy: -51.531
flat angles C4'-P-C4' energy: -71.838
flat angles P-C4'-P energy: -45.082
tors. eta vs tors. theta energy: -70.472
Dist. restrs. and SS energy: 5.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -831.915728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.915728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.280681 (E_RNA)
where:
Base-Base interactions energy: -515.271
where: short stacking energy: -217.653
Base-Backbone interact. energy: -0.299
local terms energy: -320.710887
where:
bonds (distance) C4'-P energy: -62.890
bonds (distance) P-C4' energy: -72.593
flat angles C4'-P-C4' energy: -70.947
flat angles P-C4'-P energy: -49.918
tors. eta vs tors. theta energy: -64.363
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: 9, replica: 9
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -771.356585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.356585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.810028 (E_RNA)
where:
Base-Base interactions energy: -498.283
where: short stacking energy: -198.018
Base-Backbone interact. energy: -1.664
local terms energy: -275.863191
where:
bonds (distance) C4'-P energy: -67.687
bonds (distance) P-C4' energy: -53.187
flat angles C4'-P-C4' energy: -58.693
flat angles P-C4'-P energy: -44.241
tors. eta vs tors. theta energy: -52.055
Dist. restrs. and SS energy: 4.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -731.031926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.031926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.256172 (E_RNA)
where:
Base-Base interactions energy: -479.228
where: short stacking energy: -184.729
Base-Backbone interact. energy: -1.198
local terms energy: -263.829719
where:
bonds (distance) C4'-P energy: -48.315
bonds (distance) P-C4' energy: -67.018
flat angles C4'-P-C4' energy: -54.008
flat angles P-C4'-P energy: -49.411
tors. eta vs tors. theta energy: -45.078
Dist. restrs. and SS energy: 13.224 (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: 4
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1336.117099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.117099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.467361 (E_RNA)
where:
Base-Base interactions energy: -906.045
where: short stacking energy: -353.863
Base-Backbone interact. energy: -3.820
local terms energy: -430.602045
where:
bonds (distance) C4'-P energy: -72.901
bonds (distance) P-C4' energy: -79.923
flat angles C4'-P-C4' energy: -92.370
flat angles P-C4'-P energy: -66.368
tors. eta vs tors. theta energy: -119.041
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: 2, replica: 6
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1297.253280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.253280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.240755 (E_RNA)
where:
Base-Base interactions energy: -857.184
where: short stacking energy: -375.817
Base-Backbone interact. energy: 0.438
local terms energy: -444.494156
where:
bonds (distance) C4'-P energy: -78.445
bonds (distance) P-C4' energy: -83.562
flat angles C4'-P-C4' energy: -96.204
flat angles P-C4'-P energy: -55.707
tors. eta vs tors. theta energy: -130.575
Dist. restrs. and SS energy: 3.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1188.170902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.170902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.018592 (E_RNA)
where:
Base-Base interactions energy: -803.087
where: short stacking energy: -315.431
Base-Backbone interact. energy: -1.336
local terms energy: -388.595997
where:
bonds (distance) C4'-P energy: -81.860
bonds (distance) P-C4' energy: -72.521
flat angles C4'-P-C4' energy: -88.266
flat angles P-C4'-P energy: -45.636
tors. eta vs tors. theta energy: -100.314
Dist. restrs. and SS energy: 4.848 (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: 7
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1115.556837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.570553 (E_RNA)
where:
Base-Base interactions energy: -754.663
where: short stacking energy: -315.229
Base-Backbone interact. energy: -2.369
local terms energy: -364.539324
where:
bonds (distance) C4'-P energy: -62.861
bonds (distance) P-C4' energy: -73.217
flat angles C4'-P-C4' energy: -75.586
flat angles P-C4'-P energy: -51.287
tors. eta vs tors. theta energy: -101.588
Dist. restrs. and SS energy: 6.014 (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: 2
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1031.437029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.437029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.898419 (E_RNA)
where:
Base-Base interactions energy: -661.881
where: short stacking energy: -291.995
Base-Backbone interact. energy: 0.242
local terms energy: -374.260170
where:
bonds (distance) C4'-P energy: -81.443
bonds (distance) P-C4' energy: -70.527
flat angles C4'-P-C4' energy: -86.557
flat angles P-C4'-P energy: -47.679
tors. eta vs tors. theta energy: -88.054
Dist. restrs. and SS energy: 4.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -1022.470775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.470775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.325662 (E_RNA)
where:
Base-Base interactions energy: -666.757
where: short stacking energy: -260.577
Base-Backbone interact. energy: 0.044
local terms energy: -360.613351
where:
bonds (distance) C4'-P energy: -70.033
bonds (distance) P-C4' energy: -77.090
flat angles C4'-P-C4' energy: -71.218
flat angles P-C4'-P energy: -55.377
tors. eta vs tors. theta energy: -86.895
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: 7, replica: 1
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -885.014766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.014766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.119460 (E_RNA)
where:
Base-Base interactions energy: -559.064
where: short stacking energy: -244.128
Base-Backbone interact. energy: -0.804
local terms energy: -329.251618
where:
bonds (distance) C4'-P energy: -69.622
bonds (distance) P-C4' energy: -64.816
flat angles C4'-P-C4' energy: -76.741
flat angles P-C4'-P energy: -42.168
tors. eta vs tors. theta energy: -75.905
Dist. restrs. and SS energy: 4.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -807.081904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.081904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.757104 (E_RNA)
where:
Base-Base interactions energy: -532.472
where: short stacking energy: -215.021
Base-Backbone interact. energy: 3.998
local terms energy: -285.283048
where:
bonds (distance) C4'-P energy: -51.801
bonds (distance) P-C4' energy: -62.571
flat angles C4'-P-C4' energy: -68.995
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -55.951
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: 9, replica: 10
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -771.378465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.200719 (E_RNA)
where:
Base-Base interactions energy: -501.112
where: short stacking energy: -190.652
Base-Backbone interact. energy: -1.769
local terms energy: -279.319267
where:
bonds (distance) C4'-P energy: -59.448
bonds (distance) P-C4' energy: -74.088
flat angles C4'-P-C4' energy: -66.131
flat angles P-C4'-P energy: -39.930
tors. eta vs tors. theta energy: -39.723
Dist. restrs. and SS energy: 10.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -722.867389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.867389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.756908 (E_RNA)
where:
Base-Base interactions energy: -455.584
where: short stacking energy: -157.613
Base-Backbone interact. energy: -0.852
local terms energy: -271.321087
where:
bonds (distance) C4'-P energy: -60.597
bonds (distance) P-C4' energy: -66.341
flat angles C4'-P-C4' energy: -76.153
flat angles P-C4'-P energy: -38.801
tors. eta vs tors. theta energy: -29.429
Dist. restrs. and SS energy: 4.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1312.421530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.421530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.219499 (E_RNA)
where:
Base-Base interactions energy: -891.004
where: short stacking energy: -359.649
Base-Backbone interact. energy: -1.294
local terms energy: -423.921986
where:
bonds (distance) C4'-P energy: -71.770
bonds (distance) P-C4' energy: -80.590
flat angles C4'-P-C4' energy: -96.245
flat angles P-C4'-P energy: -61.287
tors. eta vs tors. theta energy: -114.030
Dist. restrs. and SS energy: 3.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -1293.385621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.385621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.984988 (E_RNA)
where:
Base-Base interactions energy: -881.863
where: short stacking energy: -369.874
Base-Backbone interact. energy: -1.462
local terms energy: -414.660438
where:
bonds (distance) C4'-P energy: -74.331
bonds (distance) P-C4' energy: -75.009
flat angles C4'-P-C4' energy: -82.231
flat angles P-C4'-P energy: -51.642
tors. eta vs tors. theta energy: -131.448
Dist. restrs. and SS energy: 4.599 (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: 3
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -1218.468048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.468048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.419548 (E_RNA)
where:
Base-Base interactions energy: -821.101
where: short stacking energy: -295.255
Base-Backbone interact. energy: -3.515
local terms energy: -397.802897
where:
bonds (distance) C4'-P energy: -79.163
bonds (distance) P-C4' energy: -78.630
flat angles C4'-P-C4' energy: -88.641
flat angles P-C4'-P energy: -55.006
tors. eta vs tors. theta energy: -96.363
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -1127.678795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.678795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.241176 (E_RNA)
where:
Base-Base interactions energy: -731.036
where: short stacking energy: -296.206
Base-Backbone interact. energy: -0.599
local terms energy: -400.606931
where:
bonds (distance) C4'-P energy: -76.841
bonds (distance) P-C4' energy: -78.231
flat angles C4'-P-C4' energy: -88.780
flat angles P-C4'-P energy: -52.745
tors. eta vs tors. theta energy: -104.011
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -1024.408797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.408797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.626022 (E_RNA)
where:
Base-Base interactions energy: -656.260
where: short stacking energy: -283.361
Base-Backbone interact. energy: -0.690
local terms energy: -372.676096
where:
bonds (distance) C4'-P energy: -71.042
bonds (distance) P-C4' energy: -80.566
flat angles C4'-P-C4' energy: -78.028
flat angles P-C4'-P energy: -56.897
tors. eta vs tors. theta energy: -86.143
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: 8
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -1003.435637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.435637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.546230 (E_RNA)
where:
Base-Base interactions energy: -688.864
where: short stacking energy: -281.455
Base-Backbone interact. energy: 5.161
local terms energy: -323.842922
where:
bonds (distance) C4'-P energy: -58.119
bonds (distance) P-C4' energy: -62.265
flat angles C4'-P-C4' energy: -72.612
flat angles P-C4'-P energy: -46.477
tors. eta vs tors. theta energy: -84.369
Dist. restrs. and SS energy: 4.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -855.441217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.441217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.199514 (E_RNA)
where:
Base-Base interactions energy: -541.320
where: short stacking energy: -229.609
Base-Backbone interact. energy: -1.103
local terms energy: -317.777104
where:
bonds (distance) C4'-P energy: -66.758
bonds (distance) P-C4' energy: -61.816
flat angles C4'-P-C4' energy: -75.972
flat angles P-C4'-P energy: -46.658
tors. eta vs tors. theta energy: -66.572
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: 8, replica: 5
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -811.051146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.051146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.428808 (E_RNA)
where:
Base-Base interactions energy: -540.535
where: short stacking energy: -206.543
Base-Backbone interact. energy: -0.045
local terms energy: -276.848988
where:
bonds (distance) C4'-P energy: -58.240
bonds (distance) P-C4' energy: -52.461
flat angles C4'-P-C4' energy: -70.174
flat angles P-C4'-P energy: -42.030
tors. eta vs tors. theta energy: -53.943
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: 9, replica: 10
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -784.763951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.763951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.398306 (E_RNA)
where:
Base-Base interactions energy: -513.128
where: short stacking energy: -213.243
Base-Backbone interact. energy: -1.612
local terms energy: -280.657973
where:
bonds (distance) C4'-P energy: -50.375
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -62.775
flat angles P-C4'-P energy: -40.556
tors. eta vs tors. theta energy: -64.146
Dist. restrs. and SS energy: 10.634 (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: 9
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -751.700138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.700138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.103447 (E_RNA)
where:
Base-Base interactions energy: -497.265
where: short stacking energy: -201.218
Base-Backbone interact. energy: -0.887
local terms energy: -256.951838
where:
bonds (distance) C4'-P energy: -51.910
bonds (distance) P-C4' energy: -68.652
flat angles C4'-P-C4' energy: -47.147
flat angles P-C4'-P energy: -30.120
tors. eta vs tors. theta energy: -59.122
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: 1, replica: 4
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1330.723349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.723349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.903579 (E_RNA)
where:
Base-Base interactions energy: -913.941
where: short stacking energy: -361.478
Base-Backbone interact. energy: -2.967
local terms energy: -417.995703
where:
bonds (distance) C4'-P energy: -72.960
bonds (distance) P-C4' energy: -85.239
flat angles C4'-P-C4' energy: -82.669
flat angles P-C4'-P energy: -60.671
tors. eta vs tors. theta energy: -116.457
Dist. restrs. and SS energy: 4.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -1302.095355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.095355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.102599 (E_RNA)
where:
Base-Base interactions energy: -874.345
where: short stacking energy: -376.030
Base-Backbone interact. energy: 0.344
local terms energy: -432.101385
where:
bonds (distance) C4'-P energy: -86.140
bonds (distance) P-C4' energy: -70.304
flat angles C4'-P-C4' energy: -86.182
flat angles P-C4'-P energy: -59.852
tors. eta vs tors. theta energy: -129.624
Dist. restrs. and SS energy: 4.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -1205.314928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.314928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.714894 (E_RNA)
where:
Base-Base interactions energy: -842.371
where: short stacking energy: -309.130
Base-Backbone interact. energy: -2.235
local terms energy: -365.108857
where:
bonds (distance) C4'-P energy: -65.541
bonds (distance) P-C4' energy: -72.221
flat angles C4'-P-C4' energy: -73.680
flat angles P-C4'-P energy: -56.716
tors. eta vs tors. theta energy: -96.951
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -1097.651563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.651563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.961123 (E_RNA)
where:
Base-Base interactions energy: -747.098
where: short stacking energy: -295.621
Base-Backbone interact. energy: 1.066
local terms energy: -355.929033
where:
bonds (distance) C4'-P energy: -62.428
bonds (distance) P-C4' energy: -77.869
flat angles C4'-P-C4' energy: -79.408
flat angles P-C4'-P energy: -45.874
tors. eta vs tors. theta energy: -90.350
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: 5, replica: 8
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -1031.722956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.722956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.972550 (E_RNA)
where:
Base-Base interactions energy: -684.286
where: short stacking energy: -262.357
Base-Backbone interact. energy: 0.219
local terms energy: -352.906194
where:
bonds (distance) C4'-P energy: -65.736
bonds (distance) P-C4' energy: -75.617
flat angles C4'-P-C4' energy: -79.179
flat angles P-C4'-P energy: -48.428
tors. eta vs tors. theta energy: -83.947
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: 492
Temperature: 1.150000
Total energy: -991.191146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.191146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.900587 (E_RNA)
where:
Base-Base interactions energy: -672.560
where: short stacking energy: -282.734
Base-Backbone interact. energy: -0.112
local terms energy: -323.228616
where:
bonds (distance) C4'-P energy: -54.024
bonds (distance) P-C4' energy: -74.826
flat angles C4'-P-C4' energy: -61.592
flat angles P-C4'-P energy: -39.757
tors. eta vs tors. theta energy: -93.030
Dist. restrs. and SS energy: 4.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -827.535787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.535787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.912788 (E_RNA)
where:
Base-Base interactions energy: -521.523
where: short stacking energy: -211.690
Base-Backbone interact. energy: -0.656
local terms energy: -309.734162
where:
bonds (distance) C4'-P energy: -79.770
bonds (distance) P-C4' energy: -60.806
flat angles C4'-P-C4' energy: -70.262
flat angles P-C4'-P energy: -36.243
tors. eta vs tors. theta energy: -62.653
Dist. restrs. and SS energy: 4.377 (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: 1
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -821.536113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.536113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.085766 (E_RNA)
where:
Base-Base interactions energy: -506.397
where: short stacking energy: -218.006
Base-Backbone interact. energy: 0.608
local terms energy: -321.296800
where:
bonds (distance) C4'-P energy: -74.874
bonds (distance) P-C4' energy: -67.651
flat angles C4'-P-C4' energy: -61.016
flat angles P-C4'-P energy: -50.820
tors. eta vs tors. theta energy: -66.935
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: 9
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -780.666091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.666091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.802386 (E_RNA)
where:
Base-Base interactions energy: -491.115
where: short stacking energy: -184.699
Base-Backbone interact. energy: 1.136
local terms energy: -291.822569
where:
bonds (distance) C4'-P energy: -66.191
bonds (distance) P-C4' energy: -66.872
flat angles C4'-P-C4' energy: -68.591
flat angles P-C4'-P energy: -48.229
tors. eta vs tors. theta energy: -41.939
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -709.351383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.351383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.758533 (E_RNA)
where:
Base-Base interactions energy: -454.212
where: short stacking energy: -172.178
Base-Backbone interact. energy: 5.101
local terms energy: -273.648266
where:
bonds (distance) C4'-P energy: -65.007
bonds (distance) P-C4' energy: -51.019
flat angles C4'-P-C4' energy: -70.345
flat angles P-C4'-P energy: -36.372
tors. eta vs tors. theta energy: -50.905
Dist. restrs. and SS energy: 13.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -1315.844326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.844326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.362918 (E_RNA)
where:
Base-Base interactions energy: -895.496
where: short stacking energy: -347.945
Base-Backbone interact. energy: -2.245
local terms energy: -421.622438
where:
bonds (distance) C4'-P energy: -81.022
bonds (distance) P-C4' energy: -76.134
flat angles C4'-P-C4' energy: -95.505
flat angles P-C4'-P energy: -45.918
tors. eta vs tors. theta energy: -123.044
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: 2, replica: 6
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -1289.966257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.966257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.965241 (E_RNA)
where:
Base-Base interactions energy: -866.363
where: short stacking energy: -372.903
Base-Backbone interact. energy: -0.351
local terms energy: -427.250927
where:
bonds (distance) C4'-P energy: -69.223
bonds (distance) P-C4' energy: -79.854
flat angles C4'-P-C4' energy: -95.278
flat angles P-C4'-P energy: -55.193
tors. eta vs tors. theta energy: -127.703
Dist. restrs. and SS energy: 3.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -1206.962643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.962643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.373084 (E_RNA)
where:
Base-Base interactions energy: -828.380
where: short stacking energy: -310.594
Base-Backbone interact. energy: -1.031
local terms energy: -381.962168
where:
bonds (distance) C4'-P energy: -69.185
bonds (distance) P-C4' energy: -74.124
flat angles C4'-P-C4' energy: -82.958
flat angles P-C4'-P energy: -51.651
tors. eta vs tors. theta energy: -104.044
Dist. restrs. and SS energy: 4.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -1100.722544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.722544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.729833 (E_RNA)
where:
Base-Base interactions energy: -749.104
where: short stacking energy: -290.720
Base-Backbone interact. energy: -1.913
local terms energy: -355.712416
where:
bonds (distance) C4'-P energy: -57.549
bonds (distance) P-C4' energy: -71.536
flat angles C4'-P-C4' energy: -80.725
flat angles P-C4'-P energy: -52.626
tors. eta vs tors. theta energy: -93.276
Dist. restrs. and SS energy: 6.007 (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: 8
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -1053.473506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.473506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.228137 (E_RNA)
where:
Base-Base interactions energy: -685.874
where: short stacking energy: -279.366
Base-Backbone interact. energy: 0.987
local terms energy: -373.341216
where:
bonds (distance) C4'-P energy: -77.602
bonds (distance) P-C4' energy: -74.754
flat angles C4'-P-C4' energy: -82.371
flat angles P-C4'-P energy: -47.843
tors. eta vs tors. theta energy: -90.771
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: 6, replica: 2
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -956.500253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.500253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.322600 (E_RNA)
where:
Base-Base interactions energy: -626.737
where: short stacking energy: -247.723
Base-Backbone interact. energy: -1.472
local terms energy: -335.113480
where:
bonds (distance) C4'-P energy: -70.741
bonds (distance) P-C4' energy: -58.761
flat angles C4'-P-C4' energy: -88.149
flat angles P-C4'-P energy: -40.034
tors. eta vs tors. theta energy: -77.429
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: 7, replica: 5
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -848.932058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.932058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.962790 (E_RNA)
where:
Base-Base interactions energy: -521.070
where: short stacking energy: -214.141
Base-Backbone interact. energy: 0.219
local terms energy: -332.111804
where:
bonds (distance) C4'-P energy: -63.313
bonds (distance) P-C4' energy: -72.780
flat angles C4'-P-C4' energy: -78.051
flat angles P-C4'-P energy: -52.067
tors. eta vs tors. theta energy: -65.900
Dist. restrs. and SS energy: 4.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -857.156377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.156377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.875899 (E_RNA)
where:
Base-Base interactions energy: -563.298
where: short stacking energy: -232.275
Base-Backbone interact. energy: -0.908
local terms energy: -299.669251
where:
bonds (distance) C4'-P energy: -62.730
bonds (distance) P-C4' energy: -59.791
flat angles C4'-P-C4' energy: -73.751
flat angles P-C4'-P energy: -40.077
tors. eta vs tors. theta energy: -63.321
Dist. restrs. and SS energy: 6.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -774.712050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.712050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.711203 (E_RNA)
where:
Base-Base interactions energy: -516.704
where: short stacking energy: -196.645
Base-Backbone interact. energy: -0.308
local terms energy: -258.698889
where:
bonds (distance) C4'-P energy: -61.538
bonds (distance) P-C4' energy: -54.918
flat angles C4'-P-C4' energy: -55.823
flat angles P-C4'-P energy: -40.137
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -735.774360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.774360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.781606 (E_RNA)
where:
Base-Base interactions energy: -472.643
where: short stacking energy: -176.781
Base-Backbone interact. energy: 1.796
local terms energy: -269.934295
where:
bonds (distance) C4'-P energy: -54.331
bonds (distance) P-C4' energy: -58.976
flat angles C4'-P-C4' energy: -68.145
flat angles P-C4'-P energy: -38.050
tors. eta vs tors. theta energy: -50.432
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: 1, replica: 6
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1352.009086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.009086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.523324 (E_RNA)
where:
Base-Base interactions energy: -910.303
where: short stacking energy: -399.941
Base-Backbone interact. energy: 1.068
local terms energy: -446.287803
where:
bonds (distance) C4'-P energy: -91.292
bonds (distance) P-C4' energy: -76.334
flat angles C4'-P-C4' energy: -88.214
flat angles P-C4'-P energy: -56.545
tors. eta vs tors. theta energy: -133.902
Dist. restrs. and SS energy: 3.514 (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: 4
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -1280.351360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.351360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.598102 (E_RNA)
where:
Base-Base interactions energy: -887.153
where: short stacking energy: -344.316
Base-Backbone interact. energy: -2.883
local terms energy: -393.562740
where:
bonds (distance) C4'-P energy: -64.981
bonds (distance) P-C4' energy: -67.892
flat angles C4'-P-C4' energy: -83.256
flat angles P-C4'-P energy: -67.119
tors. eta vs tors. theta energy: -110.315
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -1211.215043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.215043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.385102 (E_RNA)
where:
Base-Base interactions energy: -822.226
where: short stacking energy: -300.071
Base-Backbone interact. energy: -2.446
local terms energy: -390.713118
where:
bonds (distance) C4'-P energy: -69.031
bonds (distance) P-C4' energy: -83.682
flat angles C4'-P-C4' energy: -80.591
flat angles P-C4'-P energy: -57.430
tors. eta vs tors. theta energy: -99.979
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -1103.930533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.930533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.522130 (E_RNA)
where:
Base-Base interactions energy: -738.610
where: short stacking energy: -277.739
Base-Backbone interact. energy: 0.284
local terms energy: -369.196571
where:
bonds (distance) C4'-P energy: -72.021
bonds (distance) P-C4' energy: -85.118
flat angles C4'-P-C4' energy: -80.313
flat angles P-C4'-P energy: -49.319
tors. eta vs tors. theta energy: -82.426
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: 5, replica: 2
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -982.484097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.484097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.365319 (E_RNA)
where:
Base-Base interactions energy: -626.230
where: short stacking energy: -245.462
Base-Backbone interact. energy: 1.268
local terms energy: -361.402863
where:
bonds (distance) C4'-P energy: -78.351
bonds (distance) P-C4' energy: -69.461
flat angles C4'-P-C4' energy: -75.115
flat angles P-C4'-P energy: -59.400
tors. eta vs tors. theta energy: -79.076
Dist. restrs. and SS energy: 3.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -1000.943862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.943862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.183526 (E_RNA)
where:
Base-Base interactions energy: -658.133
where: short stacking energy: -253.921
Base-Backbone interact. energy: -1.012
local terms energy: -347.039374
where:
bonds (distance) C4'-P energy: -78.302
bonds (distance) P-C4' energy: -65.789
flat angles C4'-P-C4' energy: -74.809
flat angles P-C4'-P energy: -43.555
tors. eta vs tors. theta energy: -84.584
Dist. restrs. and SS energy: 5.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -889.324867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.324867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.595677 (E_RNA)
where:
Base-Base interactions energy: -564.168
where: short stacking energy: -237.226
Base-Backbone interact. energy: -1.661
local terms energy: -328.766858
where:
bonds (distance) C4'-P energy: -63.799
bonds (distance) P-C4' energy: -68.521
flat angles C4'-P-C4' energy: -85.061
flat angles P-C4'-P energy: -43.345
tors. eta vs tors. theta energy: -68.041
Dist. restrs. and SS energy: 5.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -837.275497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.275497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.881768 (E_RNA)
where:
Base-Base interactions energy: -519.568
where: short stacking energy: -223.554
Base-Backbone interact. energy: -0.500
local terms energy: -322.813675
where:
bonds (distance) C4'-P energy: -73.285
bonds (distance) P-C4' energy: -70.223
flat angles C4'-P-C4' energy: -77.653
flat angles P-C4'-P energy: -39.116
tors. eta vs tors. theta energy: -62.538
Dist. restrs. and SS energy: 5.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -774.094384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.094384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.281701 (E_RNA)
where:
Base-Base interactions energy: -492.780
where: short stacking energy: -198.943
Base-Backbone interact. energy: -0.525
local terms energy: -287.976716
where:
bonds (distance) C4'-P energy: -67.913
bonds (distance) P-C4' energy: -59.734
flat angles C4'-P-C4' energy: -69.635
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -65.534
Dist. restrs. and SS energy: 7.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -732.246320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.246320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.983310 (E_RNA)
where:
Base-Base interactions energy: -465.684
where: short stacking energy: -165.050
Base-Backbone interact. energy: 1.111
local terms energy: -269.410343
where:
bonds (distance) C4'-P energy: -51.184
bonds (distance) P-C4' energy: -64.557
flat angles C4'-P-C4' energy: -67.887
flat angles P-C4'-P energy: -40.218
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -1339.385448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.385448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.376523 (E_RNA)
where:
Base-Base interactions energy: -906.441
where: short stacking energy: -384.922
Base-Backbone interact. energy: -0.322
local terms energy: -436.613238
where:
bonds (distance) C4'-P energy: -75.550
bonds (distance) P-C4' energy: -75.580
flat angles C4'-P-C4' energy: -86.594
flat angles P-C4'-P energy: -69.294
tors. eta vs tors. theta energy: -129.595
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -1299.319480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.319480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.080296 (E_RNA)
where:
Base-Base interactions energy: -881.980
where: short stacking energy: -340.979
Base-Backbone interact. energy: -2.863
local terms energy: -419.236977
where:
bonds (distance) C4'-P energy: -75.982
bonds (distance) P-C4' energy: -75.751
flat angles C4'-P-C4' energy: -95.847
flat angles P-C4'-P energy: -55.392
tors. eta vs tors. theta energy: -116.266
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: 3, replica: 3
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -1200.026829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.026829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.754943 (E_RNA)
where:
Base-Base interactions energy: -819.211
where: short stacking energy: -308.282
Base-Backbone interact. energy: -1.029
local terms energy: -383.514143
where:
bonds (distance) C4'-P energy: -76.567
bonds (distance) P-C4' energy: -80.137
flat angles C4'-P-C4' energy: -73.020
flat angles P-C4'-P energy: -50.634
tors. eta vs tors. theta energy: -103.156
Dist. restrs. and SS energy: 3.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -1099.657323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.657323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.717841 (E_RNA)
where:
Base-Base interactions energy: -743.503
where: short stacking energy: -287.819
Base-Backbone interact. energy: 0.305
local terms energy: -360.520277
where:
bonds (distance) C4'-P energy: -73.247
bonds (distance) P-C4' energy: -66.895
flat angles C4'-P-C4' energy: -77.262
flat angles P-C4'-P energy: -46.944
tors. eta vs tors. theta energy: -96.173
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: 5, replica: 2
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -1045.030960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.030960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.461659 (E_RNA)
where:
Base-Base interactions energy: -690.885
where: short stacking energy: -267.774
Base-Backbone interact. energy: 3.305
local terms energy: -361.881336
where:
bonds (distance) C4'-P energy: -79.444
bonds (distance) P-C4' energy: -71.358
flat angles C4'-P-C4' energy: -77.295
flat angles P-C4'-P energy: -51.783
tors. eta vs tors. theta energy: -82.002
Dist. restrs. and SS energy: 4.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -1024.265636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.265636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.624806 (E_RNA)
where:
Base-Base interactions energy: -686.303
where: short stacking energy: -259.994
Base-Backbone interact. energy: 2.900
local terms energy: -344.221165
where:
bonds (distance) C4'-P energy: -61.894
bonds (distance) P-C4' energy: -74.413
flat angles C4'-P-C4' energy: -82.260
flat angles P-C4'-P energy: -53.751
tors. eta vs tors. theta energy: -71.902
Dist. restrs. and SS energy: 3.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -934.676882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.676882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.821212 (E_RNA)
where:
Base-Base interactions energy: -626.415
where: short stacking energy: -263.774
Base-Backbone interact. energy: -0.463
local terms energy: -312.943441
where:
bonds (distance) C4'-P energy: -79.223
bonds (distance) P-C4' energy: -65.015
flat angles C4'-P-C4' energy: -54.481
flat angles P-C4'-P energy: -42.031
tors. eta vs tors. theta energy: -72.194
Dist. restrs. and SS energy: 5.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -856.835634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.835634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.792495 (E_RNA)
where:
Base-Base interactions energy: -551.911
where: short stacking energy: -241.439
Base-Backbone interact. energy: -1.144
local terms energy: -309.737254
where:
bonds (distance) C4'-P energy: -63.365
bonds (distance) P-C4' energy: -68.263
flat angles C4'-P-C4' energy: -64.121
flat angles P-C4'-P energy: -47.416
tors. eta vs tors. theta energy: -66.572
Dist. restrs. and SS energy: 5.957 (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: 10
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -745.348925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.348925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.574444 (E_RNA)
where:
Base-Base interactions energy: -492.839
where: short stacking energy: -183.429
Base-Backbone interact. energy: -0.452
local terms energy: -260.284052
where:
bonds (distance) C4'-P energy: -51.139
bonds (distance) P-C4' energy: -68.053
flat angles C4'-P-C4' energy: -49.836
flat angles P-C4'-P energy: -39.644
tors. eta vs tors. theta energy: -51.612
Dist. restrs. and SS energy: 8.226 (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: 9
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -709.700288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.700288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.143850 (E_RNA)
where:
Base-Base interactions energy: -453.983
where: short stacking energy: -172.039
Base-Backbone interact. energy: -0.057
local terms energy: -258.103019
where:
bonds (distance) C4'-P energy: -59.745
bonds (distance) P-C4' energy: -61.858
flat angles C4'-P-C4' energy: -63.281
flat angles P-C4'-P energy: -33.859
tors. eta vs tors. theta energy: -39.360
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -1330.741912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.741912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.423837 (E_RNA)
where:
Base-Base interactions energy: -913.964
where: short stacking energy: -366.856
Base-Backbone interact. energy: -1.581
local terms energy: -418.877949
where:
bonds (distance) C4'-P energy: -83.219
bonds (distance) P-C4' energy: -80.812
flat angles C4'-P-C4' energy: -81.593
flat angles P-C4'-P energy: -52.462
tors. eta vs tors. theta energy: -120.792
Dist. restrs. and SS energy: 3.682 (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: 6
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -1329.535677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.535677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.157397 (E_RNA)
where:
Base-Base interactions energy: -891.889
where: short stacking energy: -386.580
Base-Backbone interact. energy: -0.713
local terms energy: -440.555809
where:
bonds (distance) C4'-P energy: -74.127
bonds (distance) P-C4' energy: -84.878
flat angles C4'-P-C4' energy: -87.192
flat angles P-C4'-P energy: -60.802
tors. eta vs tors. theta energy: -133.557
Dist. restrs. and SS energy: 3.622 (S_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: 496
Temperature: 1.000000
Total energy: -1201.351946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.351946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.634574 (E_RNA)
where:
Base-Base interactions energy: -805.857
where: short stacking energy: -297.010
Base-Backbone interact. energy: -0.856
local terms energy: -398.921690
where:
bonds (distance) C4'-P energy: -76.472
bonds (distance) P-C4' energy: -73.308
flat angles C4'-P-C4' energy: -87.063
flat angles P-C4'-P energy: -61.467
tors. eta vs tors. theta energy: -100.612
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: 4, replica: 7
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -1120.292552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.292552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.130273 (E_RNA)
where:
Base-Base interactions energy: -743.533
where: short stacking energy: -300.567
Base-Backbone interact. energy: -1.421
local terms energy: -379.177016
where:
bonds (distance) C4'-P energy: -76.088
bonds (distance) P-C4' energy: -73.783
flat angles C4'-P-C4' energy: -84.638
flat angles P-C4'-P energy: -51.521
tors. eta vs tors. theta energy: -93.147
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: 5, replica: 2
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -1049.191401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.191401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.774246 (E_RNA)
where:
Base-Base interactions energy: -672.248
where: short stacking energy: -263.375
Base-Backbone interact. energy: 2.344
local terms energy: -382.870214
where:
bonds (distance) C4'-P energy: -78.674
bonds (distance) P-C4' energy: -80.619
flat angles C4'-P-C4' energy: -82.254
flat angles P-C4'-P energy: -56.932
tors. eta vs tors. theta energy: -84.390
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: 6, replica: 8
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -976.929325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.929325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.720320 (E_RNA)
where:
Base-Base interactions energy: -665.039
where: short stacking energy: -253.272
Base-Backbone interact. energy: 0.539
local terms energy: -316.220523
where:
bonds (distance) C4'-P energy: -64.152
bonds (distance) P-C4' energy: -63.182
flat angles C4'-P-C4' energy: -63.999
flat angles P-C4'-P energy: -49.701
tors. eta vs tors. theta energy: -75.187
Dist. restrs. and SS energy: 3.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -926.072486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.072486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.898523 (E_RNA)
where:
Base-Base interactions energy: -592.253
where: short stacking energy: -235.583
Base-Backbone interact. energy: -1.189
local terms energy: -337.455717
where:
bonds (distance) C4'-P energy: -69.275
bonds (distance) P-C4' energy: -73.019
flat angles C4'-P-C4' energy: -73.881
flat angles P-C4'-P energy: -53.626
tors. eta vs tors. theta energy: -67.654
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: 8, replica: 5
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -815.647780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.647780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.604423 (E_RNA)
where:
Base-Base interactions energy: -523.016
where: short stacking energy: -215.462
Base-Backbone interact. energy: 0.201
local terms energy: -297.789381
where:
bonds (distance) C4'-P energy: -58.538
bonds (distance) P-C4' energy: -76.871
flat angles C4'-P-C4' energy: -57.940
flat angles P-C4'-P energy: -44.534
tors. eta vs tors. theta energy: -59.906
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: 9, replica: 10
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -775.237559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.237559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.370293 (E_RNA)
where:
Base-Base interactions energy: -496.619
where: short stacking energy: -211.606
Base-Backbone interact. energy: -1.347
local terms energy: -286.404142
where:
bonds (distance) C4'-P energy: -65.052
bonds (distance) P-C4' energy: -62.275
flat angles C4'-P-C4' energy: -64.752
flat angles P-C4'-P energy: -43.224
tors. eta vs tors. theta energy: -51.101
Dist. restrs. and SS energy: 9.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -674.778014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.778014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.618532 (E_RNA)
where:
Base-Base interactions energy: -420.356
where: short stacking energy: -176.451
Base-Backbone interact. energy: 1.262
local terms energy: -258.525460
where:
bonds (distance) C4'-P energy: -55.298
bonds (distance) P-C4' energy: -56.197
flat angles C4'-P-C4' energy: -60.366
flat angles P-C4'-P energy: -46.791
tors. eta vs tors. theta energy: -39.874
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: 1, replica: 4
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1288.502745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.502745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.441145 (E_RNA)
where:
Base-Base interactions energy: -881.789
where: short stacking energy: -357.658
Base-Backbone interact. energy: -0.745
local terms energy: -409.907178
where:
bonds (distance) C4'-P energy: -72.819
bonds (distance) P-C4' energy: -81.034
flat angles C4'-P-C4' energy: -82.103
flat angles P-C4'-P energy: -59.840
tors. eta vs tors. theta energy: -114.110
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -1316.514339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.514339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.211552 (E_RNA)
where:
Base-Base interactions energy: -893.987
where: short stacking energy: -391.333
Base-Backbone interact. energy: 0.261
local terms energy: -426.485577
where:
bonds (distance) C4'-P energy: -65.085
bonds (distance) P-C4' energy: -79.516
flat angles C4'-P-C4' energy: -93.386
flat angles P-C4'-P energy: -51.747
tors. eta vs tors. theta energy: -136.751
Dist. restrs. and SS energy: 3.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -1182.751007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.751007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.228365 (E_RNA)
where:
Base-Base interactions energy: -823.802
where: short stacking energy: -303.695
Base-Backbone interact. energy: -0.349
local terms energy: -363.076672
where:
bonds (distance) C4'-P energy: -67.169
bonds (distance) P-C4' energy: -66.053
flat angles C4'-P-C4' energy: -82.116
flat angles P-C4'-P energy: -50.269
tors. eta vs tors. theta energy: -97.470
Dist. restrs. and SS energy: 4.477 (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: 497
Temperature: 1.050000
Total energy: -1112.777559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.777559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.009259 (E_RNA)
where:
Base-Base interactions energy: -759.579
where: short stacking energy: -308.210
Base-Backbone interact. energy: 0.318
local terms energy: -358.748543
where:
bonds (distance) C4'-P energy: -63.602
bonds (distance) P-C4' energy: -71.160
flat angles C4'-P-C4' energy: -74.507
flat angles P-C4'-P energy: -51.423
tors. eta vs tors. theta energy: -98.057
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: 5, replica: 2
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -1025.234044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.234044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.900560 (E_RNA)
where:
Base-Base interactions energy: -662.596
where: short stacking energy: -261.774
Base-Backbone interact. energy: -0.565
local terms energy: -365.739073
where:
bonds (distance) C4'-P energy: -80.559
bonds (distance) P-C4' energy: -69.549
flat angles C4'-P-C4' energy: -80.000
flat angles P-C4'-P energy: -55.962
tors. eta vs tors. theta energy: -79.670
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: 6, replica: 8
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -967.016247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.016247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.438018 (E_RNA)
where:
Base-Base interactions energy: -627.483
where: short stacking energy: -257.777
Base-Backbone interact. energy: 1.711
local terms energy: -344.666789
where:
bonds (distance) C4'-P energy: -76.666
bonds (distance) P-C4' energy: -71.447
flat angles C4'-P-C4' energy: -71.222
flat angles P-C4'-P energy: -43.346
tors. eta vs tors. theta energy: -81.985
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: 1
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -922.332314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.332314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.876860 (E_RNA)
where:
Base-Base interactions energy: -586.578
where: short stacking energy: -226.438
Base-Backbone interact. energy: -2.284
local terms energy: -338.015114
where:
bonds (distance) C4'-P energy: -57.751
bonds (distance) P-C4' energy: -84.208
flat angles C4'-P-C4' energy: -71.539
flat angles P-C4'-P energy: -44.516
tors. eta vs tors. theta energy: -80.002
Dist. restrs. and SS energy: 4.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -843.837319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.837319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.796155 (E_RNA)
where:
Base-Base interactions energy: -539.714
where: short stacking energy: -232.513
Base-Backbone interact. energy: -0.833
local terms energy: -307.248435
where:
bonds (distance) C4'-P energy: -65.413
bonds (distance) P-C4' energy: -66.921
flat angles C4'-P-C4' energy: -66.984
flat angles P-C4'-P energy: -41.188
tors. eta vs tors. theta energy: -66.742
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: 9, replica: 10
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -744.402434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.402434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.866558 (E_RNA)
where:
Base-Base interactions energy: -469.330
where: short stacking energy: -181.743
Base-Backbone interact. energy: -0.418
local terms energy: -282.118694
where:
bonds (distance) C4'-P energy: -68.358
bonds (distance) P-C4' energy: -76.723
flat angles C4'-P-C4' energy: -63.064
flat angles P-C4'-P energy: -29.365
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 7.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -662.009352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.009352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.798255 (E_RNA)
where:
Base-Base interactions energy: -427.163
where: short stacking energy: -175.857
Base-Backbone interact. energy: 4.024
local terms energy: -248.659788
where:
bonds (distance) C4'-P energy: -61.507
bonds (distance) P-C4' energy: -60.672
flat angles C4'-P-C4' energy: -56.916
flat angles P-C4'-P energy: -28.536
tors. eta vs tors. theta energy: -41.029
Dist. restrs. and SS energy: 9.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1362.732166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.732166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.398077 (E_RNA)
where:
Base-Base interactions energy: -916.004
where: short stacking energy: -390.947
Base-Backbone interact. energy: -1.605
local terms energy: -448.789693
where:
bonds (distance) C4'-P energy: -80.576
bonds (distance) P-C4' energy: -81.509
flat angles C4'-P-C4' energy: -90.361
flat angles P-C4'-P energy: -59.452
tors. eta vs tors. theta energy: -136.892
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -1283.633285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.633285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.029769 (E_RNA)
where:
Base-Base interactions energy: -890.556
where: short stacking energy: -353.004
Base-Backbone interact. energy: -1.346
local terms energy: -396.128095
where:
bonds (distance) C4'-P energy: -63.824
bonds (distance) P-C4' energy: -74.279
flat angles C4'-P-C4' energy: -79.387
flat angles P-C4'-P energy: -54.774
tors. eta vs tors. theta energy: -123.864
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -1182.363833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.363833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.562508 (E_RNA)
where:
Base-Base interactions energy: -808.183
where: short stacking energy: -301.567
Base-Backbone interact. energy: 2.511
local terms energy: -380.890671
where:
bonds (distance) C4'-P energy: -72.563
bonds (distance) P-C4' energy: -69.468
flat angles C4'-P-C4' energy: -84.293
flat angles P-C4'-P energy: -46.783
tors. eta vs tors. theta energy: -107.784
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -1121.275552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.275552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.036113 (E_RNA)
where:
Base-Base interactions energy: -753.401
where: short stacking energy: -290.679
Base-Backbone interact. energy: -0.761
local terms energy: -374.874473
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -77.998
flat angles C4'-P-C4' energy: -85.574
flat angles P-C4'-P energy: -54.279
tors. eta vs tors. theta energy: -98.015
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: 5, replica: 8
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -1007.247208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.247208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.901588 (E_RNA)
where:
Base-Base interactions energy: -673.279
where: short stacking energy: -253.429
Base-Backbone interact. energy: -1.563
local terms energy: -338.059264
where:
bonds (distance) C4'-P energy: -71.117
bonds (distance) P-C4' energy: -66.082
flat angles C4'-P-C4' energy: -72.058
flat angles P-C4'-P energy: -55.649
tors. eta vs tors. theta energy: -73.153
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -980.301901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.301901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.693557 (E_RNA)
where:
Base-Base interactions energy: -655.706
where: short stacking energy: -241.607
Base-Backbone interact. energy: 0.220
local terms energy: -327.207059
where:
bonds (distance) C4'-P energy: -73.444
bonds (distance) P-C4' energy: -68.828
flat angles C4'-P-C4' energy: -71.258
flat angles P-C4'-P energy: -41.837
tors. eta vs tors. theta energy: -71.841
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -936.019898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.019898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.203011 (E_RNA)
where:
Base-Base interactions energy: -618.949
where: short stacking energy: -234.484
Base-Backbone interact. energy: -1.791
local terms energy: -320.463324
where:
bonds (distance) C4'-P energy: -61.252
bonds (distance) P-C4' energy: -71.776
flat angles C4'-P-C4' energy: -77.277
flat angles P-C4'-P energy: -46.439
tors. eta vs tors. theta energy: -63.720
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: 8, replica: 1
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -869.644858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.644858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.843765 (E_RNA)
where:
Base-Base interactions energy: -570.844
where: short stacking energy: -233.582
Base-Backbone interact. energy: 2.730
local terms energy: -306.729372
where:
bonds (distance) C4'-P energy: -59.839
bonds (distance) P-C4' energy: -73.161
flat angles C4'-P-C4' energy: -75.007
flat angles P-C4'-P energy: -39.261
tors. eta vs tors. theta energy: -59.460
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: 9, replica: 10
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -749.354343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.354343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.472381 (E_RNA)
where:
Base-Base interactions energy: -456.761
where: short stacking energy: -193.171
Base-Backbone interact. energy: -0.165
local terms energy: -301.546694
where:
bonds (distance) C4'-P energy: -71.422
bonds (distance) P-C4' energy: -63.236
flat angles C4'-P-C4' energy: -68.889
flat angles P-C4'-P energy: -53.826
tors. eta vs tors. theta energy: -44.174
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: 10, replica: 9
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -653.828627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.828627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.401953 (E_RNA)
where:
Base-Base interactions energy: -410.592
where: short stacking energy: -142.818
Base-Backbone interact. energy: -2.103
local terms energy: -252.707312
where:
bonds (distance) C4'-P energy: -47.235
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -59.877
flat angles P-C4'-P energy: -49.624
tors. eta vs tors. theta energy: -32.326
Dist. restrs. and SS energy: 11.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -1357.190624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.190624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.873162 (E_RNA)
where:
Base-Base interactions energy: -915.917
where: short stacking energy: -385.178
Base-Backbone interact. energy: -0.116
local terms energy: -444.840575
where:
bonds (distance) C4'-P energy: -87.409
bonds (distance) P-C4' energy: -72.810
flat angles C4'-P-C4' energy: -88.393
flat angles P-C4'-P energy: -67.328
tors. eta vs tors. theta energy: -128.901
Dist. restrs. and SS energy: 3.683 (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: 4
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -1287.539133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.539133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.260174 (E_RNA)
where:
Base-Base interactions energy: -861.491
where: short stacking energy: -347.016
Base-Backbone interact. energy: -0.709
local terms energy: -430.059989
where:
bonds (distance) C4'-P energy: -80.790
bonds (distance) P-C4' energy: -82.428
flat angles C4'-P-C4' energy: -89.854
flat angles P-C4'-P energy: -58.876
tors. eta vs tors. theta energy: -118.112
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: 3, replica: 3
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -1187.368243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.368243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.318604 (E_RNA)
where:
Base-Base interactions energy: -800.350
where: short stacking energy: -289.349
Base-Backbone interact. energy: -3.247
local terms energy: -387.721578
where:
bonds (distance) C4'-P energy: -73.198
bonds (distance) P-C4' energy: -80.265
flat angles C4'-P-C4' energy: -81.073
flat angles P-C4'-P energy: -53.454
tors. eta vs tors. theta energy: -99.731
Dist. restrs. and SS energy: 3.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -1114.087917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.087917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.401546 (E_RNA)
where:
Base-Base interactions energy: -724.016
where: short stacking energy: -283.277
Base-Backbone interact. energy: -0.976
local terms energy: -394.409309
where:
bonds (distance) C4'-P energy: -76.462
bonds (distance) P-C4' energy: -74.497
flat angles C4'-P-C4' energy: -89.975
flat angles P-C4'-P energy: -57.803
tors. eta vs tors. theta energy: -95.672
Dist. restrs. and SS energy: 5.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -1015.248491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.248491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.850837 (E_RNA)
where:
Base-Base interactions energy: -677.993
where: short stacking energy: -272.484
Base-Backbone interact. energy: 0.446
local terms energy: -342.304222
where:
bonds (distance) C4'-P energy: -69.684
bonds (distance) P-C4' energy: -69.015
flat angles C4'-P-C4' energy: -80.212
flat angles P-C4'-P energy: -46.190
tors. eta vs tors. theta energy: -77.204
Dist. restrs. and SS energy: 4.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -978.547948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.547948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.643589 (E_RNA)
where:
Base-Base interactions energy: -649.654
where: short stacking energy: -267.297
Base-Backbone interact. energy: -3.060
local terms energy: -329.929565
where:
bonds (distance) C4'-P energy: -51.925
bonds (distance) P-C4' energy: -70.535
flat angles C4'-P-C4' energy: -69.327
flat angles P-C4'-P energy: -59.753
tors. eta vs tors. theta energy: -78.390
Dist. restrs. and SS energy: 4.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -923.966995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.966995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.701099 (E_RNA)
where:
Base-Base interactions energy: -597.821
where: short stacking energy: -255.627
Base-Backbone interact. energy: -1.737
local terms energy: -328.143487
where:
bonds (distance) C4'-P energy: -66.532
bonds (distance) P-C4' energy: -57.905
flat angles C4'-P-C4' energy: -80.541
flat angles P-C4'-P energy: -57.563
tors. eta vs tors. theta energy: -65.603
Dist. restrs. and SS energy: 3.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -896.727946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.727946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.720259 (E_RNA)
where:
Base-Base interactions energy: -609.226
where: short stacking energy: -229.093
Base-Backbone interact. energy: 2.531
local terms energy: -295.024926
where:
bonds (distance) C4'-P energy: -77.599
bonds (distance) P-C4' energy: -51.055
flat angles C4'-P-C4' energy: -61.172
flat angles P-C4'-P energy: -30.731
tors. eta vs tors. theta energy: -74.468
Dist. restrs. and SS energy: 4.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -755.474546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.474546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.274887 (E_RNA)
where:
Base-Base interactions energy: -464.869
where: short stacking energy: -175.444
Base-Backbone interact. energy: -1.553
local terms energy: -296.851939
where:
bonds (distance) C4'-P energy: -64.017
bonds (distance) P-C4' energy: -61.229
flat angles C4'-P-C4' energy: -69.495
flat angles P-C4'-P energy: -48.546
tors. eta vs tors. theta energy: -53.565
Dist. restrs. and SS energy: 7.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -667.406259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.406259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.141565 (E_RNA)
where:
Base-Base interactions energy: -422.403
where: short stacking energy: -168.697
Base-Backbone interact. energy: -0.997
local terms energy: -247.741422
where:
bonds (distance) C4'-P energy: -68.542
bonds (distance) P-C4' energy: -66.531
flat angles C4'-P-C4' energy: -58.952
flat angles P-C4'-P energy: -32.620
tors. eta vs tors. theta energy: -21.097
Dist. restrs. and SS energy: 3.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -1310.603635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.603635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.648671 (E_RNA)
where:
Base-Base interactions energy: -892.943
where: short stacking energy: -357.810
Base-Backbone interact. energy: -3.372
local terms energy: -418.333090
where:
bonds (distance) C4'-P energy: -68.449
bonds (distance) P-C4' energy: -85.772
flat angles C4'-P-C4' energy: -92.535
flat angles P-C4'-P energy: -55.637
tors. eta vs tors. theta energy: -115.940
Dist. restrs. and SS energy: 4.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -1360.174522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.174522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.712466 (E_RNA)
where:
Base-Base interactions energy: -914.755
where: short stacking energy: -389.472
Base-Backbone interact. energy: -0.061
local terms energy: -449.895742
where:
bonds (distance) C4'-P energy: -74.798
bonds (distance) P-C4' energy: -85.963
flat angles C4'-P-C4' energy: -90.515
flat angles P-C4'-P energy: -62.729
tors. eta vs tors. theta energy: -135.892
Dist. restrs. and SS energy: 4.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -1181.452921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.452921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.379638 (E_RNA)
where:
Base-Base interactions energy: -791.524
where: short stacking energy: -312.363
Base-Backbone interact. energy: 0.983
local terms energy: -394.838448
where:
bonds (distance) C4'-P energy: -74.753
bonds (distance) P-C4' energy: -84.861
flat angles C4'-P-C4' energy: -79.187
flat angles P-C4'-P energy: -49.479
tors. eta vs tors. theta energy: -106.560
Dist. restrs. and SS energy: 3.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -1131.530757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.530757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.624001 (E_RNA)
where:
Base-Base interactions energy: -766.493
where: short stacking energy: -292.377
Base-Backbone interact. energy: -0.712
local terms energy: -368.418506
where:
bonds (distance) C4'-P energy: -70.627
bonds (distance) P-C4' energy: -66.278
flat angles C4'-P-C4' energy: -78.815
flat angles P-C4'-P energy: -49.662
tors. eta vs tors. theta energy: -103.036
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -973.355322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.355322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.428736 (E_RNA)
where:
Base-Base interactions energy: -637.996
where: short stacking energy: -258.439
Base-Backbone interact. energy: -1.268
local terms energy: -337.164178
where:
bonds (distance) C4'-P energy: -75.935
bonds (distance) P-C4' energy: -71.821
flat angles C4'-P-C4' energy: -68.739
flat angles P-C4'-P energy: -47.728
tors. eta vs tors. theta energy: -72.942
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: 6, replica: 8
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -985.528870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.528870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.934602 (E_RNA)
where:
Base-Base interactions energy: -659.479
where: short stacking energy: -259.837
Base-Backbone interact. energy: -0.495
local terms energy: -329.961365
where:
bonds (distance) C4'-P energy: -66.893
bonds (distance) P-C4' energy: -66.485
flat angles C4'-P-C4' energy: -69.685
flat angles P-C4'-P energy: -48.665
tors. eta vs tors. theta energy: -78.232
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: 7, replica: 1
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -952.221013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.221013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.195415 (E_RNA)
where:
Base-Base interactions energy: -654.327
where: short stacking energy: -245.867
Base-Backbone interact. energy: -0.723
local terms energy: -301.145736
where:
bonds (distance) C4'-P energy: -63.278
bonds (distance) P-C4' energy: -59.184
flat angles C4'-P-C4' energy: -59.674
flat angles P-C4'-P energy: -53.472
tors. eta vs tors. theta energy: -65.538
Dist. restrs. and SS energy: 3.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -871.764678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.764678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.624462 (E_RNA)
where:
Base-Base interactions energy: -576.507
where: short stacking energy: -227.253
Base-Backbone interact. energy: 1.876
local terms energy: -301.994205
where:
bonds (distance) C4'-P energy: -77.933
bonds (distance) P-C4' energy: -51.828
flat angles C4'-P-C4' energy: -68.124
flat angles P-C4'-P energy: -33.795
tors. eta vs tors. theta energy: -70.315
Dist. restrs. and SS energy: 4.860 (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: 500
Temperature: 1.300000
Total energy: -759.955159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.955159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.566228 (E_RNA)
where:
Base-Base interactions energy: -484.779
where: short stacking energy: -212.920
Base-Backbone interact. energy: -1.429
local terms energy: -282.357613
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -66.507
flat angles C4'-P-C4' energy: -68.518
flat angles P-C4'-P energy: -33.893
tors. eta vs tors. theta energy: -51.972
Dist. restrs. and SS energy: 8.611 (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: 9
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -715.022910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.022910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.091982 (E_RNA)
where:
Base-Base interactions energy: -453.041
where: short stacking energy: -193.108
Base-Backbone interact. energy: -0.987
local terms energy: -263.063620
where:
bonds (distance) C4'-P energy: -58.735
bonds (distance) P-C4' energy: -66.438
flat angles C4'-P-C4' energy: -69.143
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -43.544
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: 1, replica: 4
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -1325.756369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.756369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.064160 (E_RNA)
where:
Base-Base interactions energy: -896.471
where: short stacking energy: -354.593
Base-Backbone interact. energy: -1.187
local terms energy: -432.406116
where:
bonds (distance) C4'-P energy: -75.228
bonds (distance) P-C4' energy: -77.030
flat angles C4'-P-C4' energy: -90.874
flat angles P-C4'-P energy: -69.113
tors. eta vs tors. theta energy: -120.162
Dist. restrs. and SS energy: 4.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -1337.698291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.698291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.421556 (E_RNA)
where:
Base-Base interactions energy: -897.112
where: short stacking energy: -379.931
Base-Backbone interact. energy: -1.041
local terms energy: -444.268387
where:
bonds (distance) C4'-P energy: -74.381
bonds (distance) P-C4' energy: -81.718
flat angles C4'-P-C4' energy: -92.817
flat angles P-C4'-P energy: -62.309
tors. eta vs tors. theta energy: -133.042
Dist. restrs. and SS energy: 4.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -1184.869861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.869861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.869841 (E_RNA)
where:
Base-Base interactions energy: -817.944
where: short stacking energy: -290.924
Base-Backbone interact. energy: -0.516
local terms energy: -370.409714
where:
bonds (distance) C4'-P energy: -76.120
bonds (distance) P-C4' energy: -78.515
flat angles C4'-P-C4' energy: -77.969
flat angles P-C4'-P energy: -44.792
tors. eta vs tors. theta energy: -93.013
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: 4, replica: 7
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -1139.078024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.078024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.163494 (E_RNA)
where:
Base-Base interactions energy: -762.863
where: short stacking energy: -314.865
Base-Backbone interact. energy: -1.043
local terms energy: -379.257470
where:
bonds (distance) C4'-P energy: -75.333
bonds (distance) P-C4' energy: -81.968
flat angles C4'-P-C4' energy: -80.208
flat angles P-C4'-P energy: -51.328
tors. eta vs tors. theta energy: -90.420
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -1011.951792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.951792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.971239 (E_RNA)
where:
Base-Base interactions energy: -678.485
where: short stacking energy: -269.784
Base-Backbone interact. energy: 4.910
local terms energy: -346.396311
where:
bonds (distance) C4'-P energy: -76.293
bonds (distance) P-C4' energy: -71.114
flat angles C4'-P-C4' energy: -69.681
flat angles P-C4'-P energy: -50.517
tors. eta vs tors. theta energy: -78.791
Dist. restrs. and SS energy: 8.019 (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: 8
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -952.959765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.146052 (E_RNA)
where:
Base-Base interactions energy: -632.513
where: short stacking energy: -240.254
Base-Backbone interact. energy: -2.531
local terms energy: -323.102070
where:
bonds (distance) C4'-P energy: -68.595
bonds (distance) P-C4' energy: -66.286
flat angles C4'-P-C4' energy: -73.125
flat angles P-C4'-P energy: -34.882
tors. eta vs tors. theta energy: -80.214
Dist. restrs. and SS energy: 5.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -920.673255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.673255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.034947 (E_RNA)
where:
Base-Base interactions energy: -610.406
where: short stacking energy: -242.246
Base-Backbone interact. energy: -0.642
local terms energy: -313.987277
where:
bonds (distance) C4'-P energy: -64.346
bonds (distance) P-C4' energy: -62.290
flat angles C4'-P-C4' energy: -81.721
flat angles P-C4'-P energy: -32.994
tors. eta vs tors. theta energy: -72.636
Dist. restrs. and SS energy: 4.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -905.989128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.989128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.689116 (E_RNA)
where:
Base-Base interactions energy: -624.808
where: short stacking energy: -228.311
Base-Backbone interact. energy: 3.687
local terms energy: -291.568014
where:
bonds (distance) C4'-P energy: -47.109
bonds (distance) P-C4' energy: -66.989
flat angles C4'-P-C4' energy: -69.397
flat angles P-C4'-P energy: -41.744
tors. eta vs tors. theta energy: -66.329
Dist. restrs. and SS energy: 6.700 (S_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: 501
Temperature: 1.300000
Total energy: -781.460392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.460392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.788213 (E_RNA)
where:
Base-Base interactions energy: -509.338
where: short stacking energy: -204.794
Base-Backbone interact. energy: 2.714
local terms energy: -282.165054
where:
bonds (distance) C4'-P energy: -61.154
bonds (distance) P-C4' energy: -78.998
flat angles C4'-P-C4' energy: -61.244
flat angles P-C4'-P energy: -29.990
tors. eta vs tors. theta energy: -50.779
Dist. restrs. and SS energy: 7.328 (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: 9
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -697.960875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.767607 (E_RNA)
where:
Base-Base interactions energy: -443.099
where: short stacking energy: -188.400
Base-Backbone interact. energy: -2.321
local terms energy: -256.348297
where:
bonds (distance) C4'-P energy: -56.367
bonds (distance) P-C4' energy: -62.328
flat angles C4'-P-C4' energy: -61.403
flat angles P-C4'-P energy: -29.731
tors. eta vs tors. theta energy: -46.518
Dist. restrs. and SS energy: 3.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 6 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 82116075
moves confirmed later: 93140744
all moves confirmed: 175256819
percent of confirmed moves: 21.907102
current total energy: -1306.634309
recalc. total energy: -1306.634309
replica 4 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 57674668
moves confirmed later: 61415856
all moves confirmed: 119090524
percent of confirmed moves: 14.886316
current total energy: -1268.964706
recalc. total energy: -1268.964706
replica 3 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 61905400
moves confirmed later: 67049602
all moves confirmed: 128955002
percent of confirmed moves: 16.119375
current total energy: -1071.664376
recalc. total energy: -1071.664376
replica 7 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 83930647
moves confirmed later: 94873826
all moves confirmed: 178804473
percent of confirmed moves: 22.350559
current total energy: -1045.258122
recalc. total energy: -1045.258122
replica 5 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 93514311
moves confirmed later: 107826176
all moves confirmed: 201340487
percent of confirmed moves: 25.167561
current total energy: -912.178935
recalc. total energy: -912.178935
replica 8 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 85314842
moves confirmed later: 97079752
all moves confirmed: 182394594
percent of confirmed moves: 22.799324
current total energy: -871.090390
recalc. total energy: -871.090390
replica 1 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 95472039
moves confirmed later: 110490961
all moves confirmed: 205963000
percent of confirmed moves: 25.745375
current total energy: -784.060345
recalc. total energy: -784.060345
replica 2 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 86111836
moves confirmed later: 98357040
all moves confirmed: 184468876
percent of confirmed moves: 23.058609
current total energy: -746.732274
recalc. total energy: -746.732274
replica 9 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 82277666
moves confirmed later: 93096883
all moves confirmed: 175374549
percent of confirmed moves: 21.921819
current total energy: -568.828194
recalc. total energy: -568.828194
replica 10 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 89366414
moves confirmed later: 102381548
all moves confirmed: 191747962
percent of confirmed moves: 23.968495
current total energy: -614.434139
recalc. total energy: -614.434139
out arg RESULTS//1/vegf_open-127e67b3_01
Time of doing 8000000 iterations: 20952.193 seconds